Molecular Weight:   | 300.21 |
Volume:   | 335.841 |
LogP:   | 5.409 |
LogD:   | 4.386 |
LogS:   | -5.474 |
# Rotatable Bonds:   | 1 |
TPSA:   | 37.3 |
# H-Bond Aceptor:   | 2 |
# H-Bond Donor:   | 1 |
# Rings:   | 3 |
# Heavy Atoms:   | 2 |
QED Drug-Likeness Score:   | 0.775 |
Synthetic Accessibility Score:   | 3.536 |
Fsp3:   | 0.65 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.893 |
MDCK Permeability:   | 1.57197100634221e-05 |
Pgp-inhibitor:   | 0.9 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.018 |
20% Bioavailability (F20%):   | 0.989 |
30% Bioavailability (F30%):   | 0.98 |
Blood-Brain-Barrier Penetration (BBB):   | 0.187 |
Plasma Protein Binding (PPB):   | 96.75310516357422% |
Volume Distribution (VD):   | 0.864 |
Pgp-substrate:   | 4.682722091674805% |
CYP1A2-inhibitor:   | 0.367 |
CYP1A2-substrate:   | 0.812 |
CYP2C19-inhibitor:   | 0.663 |
CYP2C19-substrate:   | 0.837 |
CYP2C9-inhibitor:   | 0.48 |
CYP2C9-substrate:   | 0.887 |
CYP2D6-inhibitor:   | 0.679 |
CYP2D6-substrate:   | 0.619 |
CYP3A4-inhibitor:   | 0.556 |
CYP3A4-substrate:   | 0.458 |
Clearance (CL):   | 9.045 |
Half-life (T1/2):   | 0.097 |
hERG Blockers:   | 0.021 |
Human Hepatotoxicity (H-HT):   | 0.094 |
Drug-inuced Liver Injury (DILI):   | 0.452 |
AMES Toxicity:   | 0.052 |
Rat Oral Acute Toxicity:   | 0.635 |
Maximum Recommended Daily Dose:   | 0.927 |
Skin Sensitization:   | 0.507 |
Carcinogencity:   | 0.389 |
Eye Corrosion:   | 0.029 |
Eye Irritation:   | 0.917 |
Respiratory Toxicity:   | 0.959 |
Natural Product ID:   | NPC176130 |
Common Name*:   | Sugiol |
IUPAC Name:   | (4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
Synonyms:   | Sugiol |
Standard InCHIKey:   | IPEHJNRNYPOFII-AZUAARDMSA-N |
Standard InCHI:   | InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1 |
SMILES:   | CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL195296 |
PubChem CID:   |
94162 |
Chemical Classification**:   |
|
*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[11374966] |
NPO27746 | Taxus mairei | Species | Taxaceae | Eukaryota | stem bark | n.a. | n.a. |
PMID[11473432] |
NPO25366 | Sapium indicum | Species | Euphorbiaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[12713411] |
NPO25701 | Amentotaxus yunnanensis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12880325] |
NPO17119 | Dalea versicolor | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15043439] |
NPO16570 | Didemnum obscurum | Species | Didemnidae | Eukaryota | n.a. | Tiruchandur coast in the Gulf of Mannar, Tamilnadu, India | 2002-FEB |
PMID[15270574] |
NPO25779 | Vicia sativa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1567426] |
NPO18606 | Achyrocline bogotensis | Species | Asteraceae | Eukaryota | n.a. | Colombian | n.a. |
PMID[15844937] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16038550] |
NPO23788 | Beauveria bassiana | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16124776] |
NPO25813 | Salvia przewalskii | Species | Lamiaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[17217287] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17583950] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17869103] |
NPO6645.1 | Picea jezoensis var. jezoensis | Varieties | Pinaceae | Eukaryota | bark | n.a. | n.a. |
PMID[17907781] |
NPO3291 | Cynanchum auriculatum | Species | Apocynaceae | Eukaryota | n.a. | root | n.a. |
PMID[18401845] |
NPO23788 | Beauveria bassiana | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18804027] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18855446] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19481938] |
NPO6645.1 | Picea jezoensis var. jezoensis | Varieties | Pinaceae | Eukaryota | bark | n.a. | n.a. |
PMID[19646881] |
NPO17362 | Alstonia yunnanensis | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19775092] |
NPO23788 | Beauveria bassiana | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20233596] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20455578] |
NPO1994 | Panax stipuleanatus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20951582] |
NPO18055 | Isodon adenolomus | Species | Lamiaceae | Eukaryota | aerial parts | Shangrila, Yunnan Province, China | 2008-AUG |
PMID[21534539] |
NPO18055 | Isodon adenolomus | Species | Lamiaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[21534539] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21775156] |
NPO997 | Peltodon longipes | Species | Lamiaceae | Eukaryota | roots | Santa Maria, South Brazil | 2007-Dec |
PMID[21775156] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22804108] |
NPO25054 | Phaleria macrocarpa | Species | Thymelaeaceae | Eukaryota | nut shell | n.a. | n.a. |
PMID[23044367] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23286284] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24108414] |
NPO18892 | Salvinia molesta | Species | Salviniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24210499] |
NPO18892 | Salvinia molesta | Species | Salviniaceae | Eukaryota | whole plants | east Texas, USA | 2009-2011 |
PMID[24210499] |
NPO25252 | Nannocystis exedens | Species | Nannocystaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[24460410] |
NPO25311 | Guettarda platypoda | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2553871] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26905523] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27569393] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28294615] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29185738] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30351923] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31291099] |
NPO23788 | Beauveria bassiana | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32058711] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[3655791] |
NPO23788 | Beauveria bassiana | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8557595] |
NPO27746 | Taxus mairei | Species | Taxaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[8991951] |
NPO12148.2 | Acer pictum subsp. okamotoanum | Subspecies | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9461665] |
NPO27746 | Taxus mairei | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9644081] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | roots | n.a. | n.a. |
PMID[9834151] |
NPO25813 | Salvia przewalskii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23788 | Beauveria bassiana | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7773 | Crinum moorei | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3291 | Cynanchum auriculatum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25701 | Amentotaxus yunnanensis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2052 | Hedyotis acutangula | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24278 | Pistacia chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5795 | Koelpinia linearis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17362 | Alstonia yunnanensis | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25779 | Vicia sativa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24373 | Lobelia inflata | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18435 | Tylophora atrofolliculata | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18356 | Stachys tuberifera | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23788 | Beauveria bassiana | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24740 | Uvaria klaineana | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5795 | Koelpinia linearis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24373 | Lobelia inflata | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7773 | Crinum moorei | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17362 | Alstonia yunnanensis | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25701 | Amentotaxus yunnanensis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24278 | Pistacia chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25779 | Vicia sativa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24852 | Helicia nilagirica | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2052 | Hedyotis acutangula | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15519 | Lysimachia candida | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2267 | Liatris tenuifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25813 | Salvia przewalskii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18435 | Tylophora atrofolliculata | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28257 | Dioscorea communis | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27746 | Taxus mairei | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18356 | Stachys tuberifera | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3291 | Cynanchum auriculatum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22283 | Alhagi maurorum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25779 | Vicia sativa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17362 | Alstonia yunnanensis | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24278 | Pistacia chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2267 | Liatris tenuifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3291 | Cynanchum auriculatum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3127 | Aralia continentalis | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO6346 | Phallusia fumigata | Species | Ascidiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3721 | Achyranthes obtusifolia | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5456 | Juniperus drupacea | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17119 | Dalea versicolor | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4009 | Allochromatium minutissimum | Species | Chromatiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1809 | Delphinium scabriflorum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3127 | Aralia continentalis | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5795 | Koelpinia linearis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19777 | Pholiota adiposa | Species | Strophariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25779 | Vicia sativa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25492 | Botryllus leachi | Species | Styelidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4984 | Salvia cana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23960 | Artemisia siversiana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24740 | Uvaria klaineana | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12205 | Eucalyptus apodophylla | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1397 | Cylindrocarpon lucidum | Species | Nectriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24852 | Helicia nilagirica | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2377 | Cetraria ciliaris | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7646 | Edgeworthia chrysantha | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11843 | Stephania zippeliana | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16997 | Talaromyces aculeatus | Species | Trichocomaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25277 | Seiridium cupressi | Species | Sporocadaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11576 | Glycosmis macrophylla | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18892 | Salvinia molesta | Species | Salviniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18607 | Eria macrophylla | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2190 | Persicaria filiformis | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25868 | Decachaeta ovatifolia | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24373 | Lobelia inflata | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12565 | Hypericum polyanthemum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25813 | Salvia przewalskii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19313 | Herniaria fontanesii | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18435 | Tylophora atrofolliculata | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19522 | Arthropsis truncata | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13832 | Aspilia hispida | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8934 | Gypsophila perfoliata | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26087 | Euphorbia retusa | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18356 | Stachys tuberifera | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11190 | Veronica polita | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17643 | Penicillium pedemontanum | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7773 | Crinum moorei | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1815 | Breonia chinensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19580 | Chamaemelum fuscatum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19311 | Dasymaschalon blumei | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2052 | Hedyotis acutangula | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25054 | Phaleria macrocarpa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25311 | Guettarda platypoda | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3265 | Echinops kebericho | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25974 | Streptomyces lateritius | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6321 | Agathosma thymifolia | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16990 | Verbesina virgata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20264 | Moonia heterophylla | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26316 | Pleurophycus gardneri | Species | Alariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9704 | Sonneratia caseolaris | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22618 | Psolus eximius | Species | Psolidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17783 | Sideritis cystosiphon | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24278 | Pistacia chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9319 | Pterocaulon virgatum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25212 | Ritterella rubra | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO415 | Deguelia hatschbachii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19638 | Scutellaria albida | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19247 | Viburnum jucundum | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28460 | Achyrocline tomentosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10605 | Tristania conferta | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22758 | Picradeniopsis pringlei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6645.1 | Picea jezoensis var. jezoensis | Varieties | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21720 | Talaromyces variabilis | Species | Trichocomaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16567 | Doriopsilla areolata | Species | Dendrodorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10233 | Nicotiana trigonophylla | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18706 | Anemone thalictroides | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23384 | Rhodiola semenovii | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27607 | Saussurea candicans | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO997 | Peltodon longipes | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16570 | Didemnum obscurum | Species | Didemnidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22016 | 0tholaena dealbata | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15519 | Lysimachia candida | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7822.1 | Eucalyptus globulus subsp. bicostata | Subspecies | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10155 | Stauntonia obovatifoliola | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24988 | Viburnum sieboldi | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4230 | Protoparmeliopsis peltata | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23788 | Beauveria bassiana | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1994 | Panax stipuleanatus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25389 | Allium angulosum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17362 | Alstonia yunnanensis | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9532 | Vernonia cistifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12898 | Rhaphiolepis umbellata | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23894 | Pulicaria insignis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24882 | Erythrophleum chlorostachys | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6152 | Ctenodiscus crispatus | Species | Ctenodiscidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26223 | Cladonia bellidiflora | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8215 | Crepis zacintha | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27746 | Taxus mairei | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18270 | Betula divaricata | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25252 | Nannocystis exedens | Species | Nannocystaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14189 | Osmundaria spiralis | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10497 | Hydrolithon reinboldii | Species | Corallinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15482 | Vanderbylia fraxinea | Species | Polyporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8214 | Stylotrichium rotundifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21044 | Sphaerellopsis filum | Species | Leptosphaeriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22691 | Mentha cardiaca | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12800 | Glycine falcata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3291 | Cynanchum auriculatum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12091 | Martensia denticulata | Species | Delesseriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22284 | Acacia myrtifolia | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10922 | Pentaclethra macrophylla | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24566 | Marasmiellus ramealis | Species | Omphalotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3352 | Dianthus barbatus | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28257 | Dioscorea communis | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26054 | Palmaria palmata | Species | Palmariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22283 | Alhagi maurorum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3881 | Erucastrum gallicum | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25366 | Sapium indicum | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22152 | Tecoma undulata | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18606 | Achyrocline bogotensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23417 | Rhabdia lycioides | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24461 | Clusia sandiensis | Species | Clusiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28038 | Banisteriopsis argentea | Species | Malpighiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13414 | Senecio fuertesii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9555 | Aplysilla tango | Species | Darwinellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO597 | Coprosma australis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5043 | Eria japonica | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17911 | Blepharisma japonicum | Species | Blepharismidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2267 | Liatris tenuifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10638 | Plectranthus myrianthus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24607 | Goniothalamus dolichocarpus | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25441 | Desmodium pulchellu | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24730 | Lactarius deliciosus | Species | Russulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23994 | Ormosia macrophylla | Species | Limoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27390 | Vernonia brevifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12148.2 | Acer pictum subsp. okamotoanum | Subspecies | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10852 | Felimare midatlantica | Species | Chromodorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15497 | Caria ino | Species | Riodinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27437 | Camptothecium lutescens | Species | Brachytheciaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17373 | Cunninghamia lanceolata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14820 | Petasites spurius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25701 | Amentotaxus yunnanensis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12476 | Delphinium cyphoplectrum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6289 | Ceropegia dichotoma | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO526 | Salvia sessei | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24802 | Diploprion bifasciatum | Species | Serranidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18055 | Isodon adenolomus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1257 | Distephanus angulifolius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25466 | Lecanora sulphurella | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3873 | Crotalaria candicans | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Organism ID | NP ID | Organism Material Preparation | Organism Part | NP Quantity (Standard) | NP Quantity (Minimum) | NP Quantity (Maximum) | Quantity Unit | Reference |
---|
☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT323 | Cell Line | SW-620 | Homo sapiens | GI50 | < | 50.0 | ug.mL-1 | PMID[488138] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | GI50 | < | 50.0 | ug.mL-1 | PMID[488138] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | GI50 | < | 50.0 | ug.mL-1 | PMID[488138] |
NPT370 | Cell Line | NCI-H23 | Homo sapiens | GI50 | < | 50.0 | ug.mL-1 | PMID[488138] |
NPT81 | Cell Line | A549 | Homo sapiens | GI50 | < | 50.0 | ug.mL-1 | PMID[488138] |
NPT783 | Cell Line | MIA PaCa-2 | Homo sapiens | IC50 | = | 17900.0 | nM | PMID[488140] |
NPT171 | Cell Line | MRC5 | Homo sapiens | GI50 | > | 100000.0 | nM | PMID[488141] |
NPT116 | Cell Line | HL-60 | Homo sapiens | GI50 | = | 68640.0 | nM | PMID[488141] |
NPT306 | Cell Line | PC-3 | Homo sapiens | GI50 | > | 100000.0 | nM | PMID[488141] |
NPT81 | Cell Line | A549 | Homo sapiens | GI50 | = | 79800.0 | nM | PMID[488141] |
NPT189 | Cell Line | Vero | Chlorocebus aethiops | IC50 | = | 45400.0 | nM | PMID[488142] |
NPT111 | Cell Line | K562 | Homo sapiens | IC50 | = | 6700.0 | nM | PMID[488144] |
NPT1515 | Organism | SARS coronavirus | SARS coronavirus | Inhibition | < | 25.0 | % | PMID[488139] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 34100.0 | nM | PMID[488140] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | GI50 | = | 36080.0 | nM | PMID[488141] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | GI50 | = | 87940.0 | nM | PMID[488141] |
NPT2 | Others | Unspecified | Ratio IC50 | = | 1.84 | n.a. | PMID[488142] | |
NPT2 | Others | Unspecified | Ratio IC50 | = | 1.37 | n.a. | PMID[488142] | |
NPT580 | Organism | Trypanosoma cruzi | Trypanosoma cruzi | IC50 | = | 24600.0 | nM | PMID[488142] |
NPT580 | Organism | Trypanosoma cruzi | Trypanosoma cruzi | IC50 | = | 33100.0 | nM | PMID[488142] |
NPT633 | Organism | Leishmania donovani | Leishmania donovani | IC50 | > | 10.0 | ug.mL-1 | PMID[488143] |
NPT634 | Organism | Leishmania amazonensis | Leishmania amazonensis | IC50 | > | 10.0 | ug.mL-1 | PMID[488143] |
☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.
Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
●  The left chart: Distribution of similarity level between NPC176130 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Natural Product ID |
---|---|---|
1.0 | High Similarity | NPC84672 |
1.0 | High Similarity | NPC78364 |
1.0 | High Similarity | NPC69424 |
0.9835 | High Similarity | NPC72667 |
0.9756 | High Similarity | NPC108129 |
0.9752 | High Similarity | NPC254492 |
0.9677 | High Similarity | NPC471851 |
0.9675 | High Similarity | NPC276238 |
0.9675 | High Similarity | NPC171460 |
0.9675 | High Similarity | NPC303910 |
0.9587 | High Similarity | NPC199273 |
0.9524 | High Similarity | NPC78307 |
0.9524 | High Similarity | NPC477139 |
0.9449 | High Similarity | NPC202225 |
0.9435 | High Similarity | NPC3009 |
0.9435 | High Similarity | NPC96024 |
0.9421 | High Similarity | NPC282577 |
0.937 | High Similarity | NPC111845 |
0.9339 | High Similarity | NPC154696 |
0.9231 | High Similarity | NPC475957 |
0.9219 | High Similarity | NPC138472 |
0.9194 | High Similarity | NPC123506 |
0.9194 | High Similarity | NPC137750 |
0.9106 | High Similarity | NPC176208 |
0.9098 | High Similarity | NPC32322 |
0.9098 | High Similarity | NPC259703 |
0.9077 | High Similarity | NPC153088 |
0.9032 | High Similarity | NPC471187 |
0.9024 | High Similarity | NPC249340 |
0.9024 | High Similarity | NPC162935 |
0.8976 | High Similarity | NPC229894 |
0.896 | High Similarity | NPC181334 |
0.8952 | High Similarity | NPC11250 |
0.8939 | High Similarity | NPC36868 |
0.8915 | High Similarity | NPC164295 |
0.8915 | High Similarity | NPC18798 |
0.8906 | High Similarity | NPC117899 |
0.8881 | High Similarity | NPC471853 |
0.888 | High Similarity | NPC273683 |
0.888 | High Similarity | NPC275145 |
0.8872 | High Similarity | NPC230811 |
0.8871 | High Similarity | NPC120545 |
0.8864 | High Similarity | NPC471670 |
0.8828 | High Similarity | NPC193203 |
0.8828 | High Similarity | NPC48248 |
0.8824 | High Similarity | NPC100242 |
0.8819 | High Similarity | NPC71610 |
0.88 | High Similarity | NPC91478 |
0.8797 | High Similarity | NPC277559 |
0.8797 | High Similarity | NPC53001 |
0.8797 | High Similarity | NPC49911 |
0.879 | High Similarity | NPC241001 |
0.8788 | High Similarity | NPC477596 |
0.8769 | High Similarity | NPC476847 |
0.8769 | High Similarity | NPC93015 |
0.8769 | High Similarity | NPC239134 |
0.875 | High Similarity | NPC248068 |
0.875 | High Similarity | NPC308572 |
0.8741 | High Similarity | NPC169452 |
0.8741 | High Similarity | NPC181560 |
0.8731 | High Similarity | NPC87723 |
0.873 | High Similarity | NPC198014 |
0.8722 | High Similarity | NPC191976 |
0.8722 | High Similarity | NPC472308 |
0.872 | High Similarity | NPC253627 |
0.8712 | High Similarity | NPC50924 |
0.8712 | High Similarity | NPC12070 |
0.8712 | High Similarity | NPC477594 |
0.871 | High Similarity | NPC190501 |
0.871 | High Similarity | NPC318552 |
0.8672 | High Similarity | NPC15837 |
0.8667 | High Similarity | NPC138099 |
0.8667 | High Similarity | NPC242994 |
0.8661 | High Similarity | NPC142956 |
0.8661 | High Similarity | NPC173978 |
0.8657 | High Similarity | NPC471905 |
0.8651 | High Similarity | NPC121168 |
0.8647 | High Similarity | NPC283088 |
0.8647 | High Similarity | NPC249272 |
0.8647 | High Similarity | NPC80035 |
0.864 | High Similarity | NPC190971 |
0.8636 | High Similarity | NPC267205 |
0.8636 | High Similarity | NPC114183 |
0.8636 | High Similarity | NPC225051 |
0.8636 | High Similarity | NPC49742 |
0.8636 | High Similarity | NPC115458 |
0.8636 | High Similarity | NPC52407 |
0.8629 | High Similarity | NPC42657 |
0.8626 | High Similarity | NPC41847 |
0.8626 | High Similarity | NPC72669 |
0.8626 | High Similarity | NPC474517 |
0.8626 | High Similarity | NPC291001 |
0.8623 | High Similarity | NPC196941 |
0.8623 | High Similarity | NPC309169 |
0.8615 | High Similarity | NPC99731 |
0.8613 | High Similarity | NPC193555 |
0.8613 | High Similarity | NPC477209 |
0.8607 | High Similarity | NPC322197 |
0.8605 | High Similarity | NPC19432 |
0.8603 | High Similarity | NPC476534 |
0.8595 | High Similarity | NPC242136 |
0.8594 | High Similarity | NPC87985 |
0.8593 | High Similarity | NPC4214 |
0.8593 | High Similarity | NPC13715 |
0.8583 | High Similarity | NPC260323 |
0.8583 | High Similarity | NPC176279 |
0.8582 | High Similarity | NPC254847 |
0.8582 | High Similarity | NPC474311 |
0.8571 | High Similarity | NPC270899 |
0.8571 | High Similarity | NPC5568 |
0.8561 | High Similarity | NPC478160 |
0.8561 | High Similarity | NPC165612 |
0.856 | High Similarity | NPC478121 |
0.855 | High Similarity | NPC253488 |
0.8538 | High Similarity | NPC282923 |
0.8527 | High Similarity | NPC474737 |
0.8527 | High Similarity | NPC160499 |
0.8519 | High Similarity | NPC477592 |
0.8519 | High Similarity | NPC53414 |
0.8519 | High Similarity | NPC53206 |
0.8516 | High Similarity | NPC164014 |
0.8512 | High Similarity | NPC231717 |
0.8507 | High Similarity | NPC258502 |
0.8504 | High Similarity | NPC300274 |
0.8504 | High Similarity | NPC307174 |
0.85 | High Similarity | NPC143685 |
0.8496 | Intermediate Similarity | NPC53896 |
0.8496 | Intermediate Similarity | NPC4170 |
0.8496 | Intermediate Similarity | NPC59459 |
0.8485 | Intermediate Similarity | NPC244699 |
0.8485 | Intermediate Similarity | NPC17083 |
0.8478 | Intermediate Similarity | NPC184935 |
0.8478 | Intermediate Similarity | NPC135524 |
0.8478 | Intermediate Similarity | NPC19631 |
0.8478 | Intermediate Similarity | NPC239136 |
0.8473 | Intermediate Similarity | NPC25736 |
0.8473 | Intermediate Similarity | NPC146647 |
0.8473 | Intermediate Similarity | NPC34414 |
0.8468 | Intermediate Similarity | NPC174087 |
0.8462 | Intermediate Similarity | NPC471530 |
0.8456 | Intermediate Similarity | NPC471974 |
0.8456 | Intermediate Similarity | NPC477593 |
0.8456 | Intermediate Similarity | NPC61398 |
0.8456 | Intermediate Similarity | NPC469680 |
0.8456 | Intermediate Similarity | NPC469681 |
0.8456 | Intermediate Similarity | NPC416 |
0.8455 | Intermediate Similarity | NPC192948 |
0.8455 | Intermediate Similarity | NPC35797 |
0.8444 | Intermediate Similarity | NPC7464 |
0.8444 | Intermediate Similarity | NPC155211 |
0.8444 | Intermediate Similarity | NPC272268 |
0.844 | Intermediate Similarity | NPC52692 |
0.8438 | Intermediate Similarity | NPC174991 |
0.8438 | Intermediate Similarity | NPC375356 |
0.8433 | Intermediate Similarity | NPC472262 |
0.8433 | Intermediate Similarity | NPC161964 |
0.8433 | Intermediate Similarity | NPC282780 |
0.8433 | Intermediate Similarity | NPC287604 |
0.8433 | Intermediate Similarity | NPC166480 |
0.8433 | Intermediate Similarity | NPC293454 |
0.8429 | Intermediate Similarity | NPC12402 |
0.8421 | Intermediate Similarity | NPC58685 |
0.8421 | Intermediate Similarity | NPC183103 |
0.8417 | Intermediate Similarity | NPC478164 |
0.8417 | Intermediate Similarity | NPC174905 |
0.8417 | Intermediate Similarity | NPC474203 |
0.8417 | Intermediate Similarity | NPC295712 |
0.8417 | Intermediate Similarity | NPC451542 |
0.8417 | Intermediate Similarity | NPC313047 |
0.8417 | Intermediate Similarity | NPC293545 |
0.8409 | Intermediate Similarity | NPC199253 |
0.8409 | Intermediate Similarity | NPC136588 |
0.8409 | Intermediate Similarity | NPC27659 |
0.8406 | Intermediate Similarity | NPC246638 |
0.8406 | Intermediate Similarity | NPC305845 |
0.8406 | Intermediate Similarity | NPC204045 |
0.8397 | Intermediate Similarity | NPC234175 |
0.8394 | Intermediate Similarity | NPC143438 |
0.8387 | Intermediate Similarity | NPC38893 |
0.8387 | Intermediate Similarity | NPC471668 |
0.8387 | Intermediate Similarity | NPC308311 |
0.8387 | Intermediate Similarity | NPC477453 |
0.8387 | Intermediate Similarity | NPC477137 |
0.8385 | Intermediate Similarity | NPC3224 |
0.8374 | Intermediate Similarity | NPC195922 |
0.8372 | Intermediate Similarity | NPC68756 |
0.8372 | Intermediate Similarity | NPC15127 |
0.8372 | Intermediate Similarity | NPC152525 |
0.837 | Intermediate Similarity | NPC22644 |
0.837 | Intermediate Similarity | NPC290803 |
0.8369 | Intermediate Similarity | NPC477208 |
0.8361 | Intermediate Similarity | NPC250323 |
0.8358 | Intermediate Similarity | NPC314048 |
0.8358 | Intermediate Similarity | NPC294226 |
0.8347 | Intermediate Similarity | NPC141782 |
0.8346 | Intermediate Similarity | NPC216216 |
0.8346 | Intermediate Similarity | NPC472981 |
0.8346 | Intermediate Similarity | NPC85342 |
0.8346 | Intermediate Similarity | NPC205992 |
0.8345 | Intermediate Similarity | NPC201297 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC176130 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
0.871 | High Similarity | NPD3019 | Approved |
0.8629 | High Similarity | NPD4196 | Clinical (unspecified phase) |
0.8582 | High Similarity | NPD1509 | Clinical (unspecified phase) |
0.856 | High Similarity | NPD2932 | Approved |
0.8425 | Intermediate Similarity | NPD1201 | Approved |
0.8308 | Intermediate Similarity | NPD1470 | Approved |
0.8227 | Intermediate Similarity | NPD7390 | Discontinued |
0.8143 | Intermediate Similarity | NPD7003 | Approved |
0.8116 | Intermediate Similarity | NPD5406 | Approved |
0.8116 | Intermediate Similarity | NPD5405 | Approved |
0.8116 | Intermediate Similarity | NPD5404 | Approved |
0.8116 | Intermediate Similarity | NPD5408 | Approved |
0.808 | Intermediate Similarity | NPD5951 | Approved |
0.8062 | Intermediate Similarity | NPD3026 | Approved |
0.8062 | Intermediate Similarity | NPD3023 | Approved |
0.8047 | Intermediate Similarity | NPD3025 | Approved |
0.8047 | Intermediate Similarity | NPD3024 | Approved |
0.7953 | Intermediate Similarity | NPD405 | Clinical (unspecified phase) |
0.7823 | Intermediate Similarity | NPD7458 | Discontinued |
0.781 | Intermediate Similarity | NPD6663 | Approved |
0.7803 | Intermediate Similarity | NPD3972 | Approved |
0.7793 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7778 | Intermediate Similarity | NPD5736 | Approved |
0.771 | Intermediate Similarity | NPD7163 | Clinical (unspecified phase) |
0.7692 | Intermediate Similarity | NPD3091 | Approved |
0.7661 | Intermediate Similarity | NPD2342 | Discontinued |
0.766 | Intermediate Similarity | NPD3299 | Clinical (unspecified phase) |
0.7639 | Intermediate Similarity | NPD8166 | Discontinued |
0.7638 | Intermediate Similarity | NPD7635 | Approved |
0.763 | Intermediate Similarity | NPD1164 | Approved |
0.7606 | Intermediate Similarity | NPD6099 | Approved |
0.7606 | Intermediate Similarity | NPD6100 | Approved |
0.7576 | Intermediate Similarity | NPD4059 | Approved |
0.7556 | Intermediate Similarity | NPD1283 | Approved |
0.7552 | Intermediate Similarity | NPD2346 | Discontinued |
0.7534 | Intermediate Similarity | NPD3300 | Phase 2 |
0.75 | Intermediate Similarity | NPD943 | Approved |
0.75 | Intermediate Similarity | NPD1651 | Approved |
0.75 | Intermediate Similarity | NPD6273 | Approved |
0.7483 | Intermediate Similarity | NPD2935 | Discontinued |
0.7482 | Intermediate Similarity | NPD3764 | Approved |
0.7467 | Intermediate Similarity | NPD3226 | Approved |
0.7463 | Intermediate Similarity | NPD3092 | Approved |
0.7448 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7445 | Intermediate Similarity | NPD2798 | Approved |
0.7444 | Intermediate Similarity | NPD4626 | Approved |
0.7444 | Intermediate Similarity | NPD3412 | Clinical (unspecified phase) |
0.7417 | Intermediate Similarity | NPD1809 | Phase 2 |
0.7413 | Intermediate Similarity | NPD2799 | Discontinued |
0.7394 | Intermediate Similarity | NPD1607 | Approved |
0.7381 | Intermediate Similarity | NPD9265 | Clinical (unspecified phase) |
0.7377 | Intermediate Similarity | NPD3020 | Approved |
0.7358 | Intermediate Similarity | NPD7473 | Discontinued |
0.7355 | Intermediate Similarity | NPD288 | Approved |
0.7353 | Intermediate Similarity | NPD1755 | Approved |
0.7351 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7348 | Intermediate Similarity | NPD7610 | Discontinued |
0.7333 | Intermediate Similarity | NPD1281 | Approved |
0.7325 | Intermediate Similarity | NPD6959 | Discontinued |
0.7323 | Intermediate Similarity | NPD6831 | Clinical (unspecified phase) |
0.7313 | Intermediate Similarity | NPD3095 | Discontinued |
0.731 | Intermediate Similarity | NPD2344 | Approved |
0.7305 | Intermediate Similarity | NPD8032 | Phase 2 |
0.7299 | Intermediate Similarity | NPD1876 | Approved |
0.7292 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7286 | Intermediate Similarity | NPD7008 | Discontinued |
0.7286 | Intermediate Similarity | NPD5952 | Clinical (unspecified phase) |
0.7279 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7279 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7279 | Intermediate Similarity | NPD4878 | Approved |
0.7278 | Intermediate Similarity | NPD6232 | Discontinued |
0.7273 | Intermediate Similarity | NPD7819 | Suspended |
0.7273 | Intermediate Similarity | NPD844 | Approved |
0.7266 | Intermediate Similarity | NPD4750 | Phase 3 |
0.726 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7254 | Intermediate Similarity | NPD1240 | Approved |
0.7246 | Intermediate Similarity | NPD3094 | Phase 2 |
0.723 | Intermediate Similarity | NPD7910 | Clinical (unspecified phase) |
0.7213 | Intermediate Similarity | NPD3495 | Discontinued |
0.72 | Intermediate Similarity | NPD2532 | Approved |
0.72 | Intermediate Similarity | NPD2534 | Approved |
0.72 | Intermediate Similarity | NPD1929 | Approved |
0.72 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.72 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.72 | Intermediate Similarity | NPD1930 | Approved |
0.72 | Intermediate Similarity | NPD2533 | Approved |
0.72 | Intermediate Similarity | NPD1931 | Clinical (unspecified phase) |
0.719 | Intermediate Similarity | NPD1432 | Clinical (unspecified phase) |
0.7185 | Intermediate Similarity | NPD2286 | Discontinued |
0.7177 | Intermediate Similarity | NPD289 | Clinical (unspecified phase) |
0.7172 | Intermediate Similarity | NPD1510 | Phase 2 |
0.7164 | Intermediate Similarity | NPD9545 | Approved |
0.7162 | Intermediate Similarity | NPD3750 | Approved |
0.7153 | Intermediate Similarity | NPD4097 | Suspended |
0.7132 | Intermediate Similarity | NPD3021 | Approved |
0.7132 | Intermediate Similarity | NPD3022 | Approved |
0.7131 | Intermediate Similarity | NPD2860 | Approved |
0.7131 | Intermediate Similarity | NPD2859 | Approved |
0.7115 | Intermediate Similarity | NPD8438 | Clinical (unspecified phase) |
0.7115 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7114 | Intermediate Similarity | NPD2309 | Approved |
0.7111 | Intermediate Similarity | NPD5691 | Approved |
0.7111 | Intermediate Similarity | NPD4093 | Discontinued |
0.7107 | Intermediate Similarity | NPD845 | Approved |
0.7101 | Intermediate Similarity | NPD3600 | Clinical (unspecified phase) |
0.7097 | Intermediate Similarity | NPD2066 | Phase 3 |
0.7077 | Intermediate Similarity | NPD4141 | Clinical (unspecified phase) |
0.7059 | Intermediate Similarity | NPD1751 | Approved |
0.7055 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7054 | Intermediate Similarity | NPD74 | Approved |
0.7054 | Intermediate Similarity | NPD9266 | Approved |
0.7051 | Intermediate Similarity | NPD2393 | Clinical (unspecified phase) |
0.7049 | Intermediate Similarity | NPD2933 | Approved |
0.7049 | Intermediate Similarity | NPD2934 | Approved |
0.7034 | Intermediate Similarity | NPD6651 | Approved |
0.7023 | Intermediate Similarity | NPD1609 | Clinical (unspecified phase) |
0.7021 | Intermediate Similarity | NPD4208 | Discontinued |
0.7015 | Intermediate Similarity | NPD9493 | Approved |
0.7014 | Intermediate Similarity | NPD2979 | Phase 3 |
0.7 | Intermediate Similarity | NPD2797 | Approved |
0.6993 | Remote Similarity | NPD3268 | Approved |
0.6993 | Remote Similarity | NPD2313 | Discontinued |
0.698 | Remote Similarity | NPD2800 | Approved |
0.6977 | Remote Similarity | NPD9263 | Approved |
0.6977 | Remote Similarity | NPD9267 | Approved |
0.6977 | Remote Similarity | NPD9264 | Approved |
0.6974 | Remote Similarity | NPD7004 | Clinical (unspecified phase) |
0.6972 | Remote Similarity | NPD2605 | Approved |
0.6972 | Remote Similarity | NPD2606 | Approved |
0.6968 | Remote Similarity | NPD4380 | Phase 2 |
0.6954 | Remote Similarity | NPD7236 | Approved |
0.6951 | Remote Similarity | NPD6020 | Phase 2 |
0.695 | Remote Similarity | NPD4624 | Approved |
0.6939 | Remote Similarity | NPD4308 | Phase 3 |
0.6923 | Remote Similarity | NPD7411 | Suspended |
0.6923 | Remote Similarity | NPD5156 | Approved |
0.6923 | Remote Similarity | NPD5155 | Approved |
0.6913 | Remote Similarity | NPD1549 | Phase 2 |
0.6912 | Remote Similarity | NPD7009 | Phase 2 |
0.6906 | Remote Similarity | NPD9269 | Phase 2 |
0.6906 | Remote Similarity | NPD1608 | Approved |
0.6901 | Remote Similarity | NPD3635 | Approved |
0.6901 | Remote Similarity | NPD9494 | Approved |
0.6901 | Remote Similarity | NPD3636 | Approved |
0.6901 | Remote Similarity | NPD3637 | Approved |
0.6897 | Remote Similarity | NPD4060 | Phase 1 |
0.6897 | Remote Similarity | NPD3619 | Clinical (unspecified phase) |
0.6897 | Remote Similarity | NPD4140 | Approved |
0.6897 | Remote Similarity | NPD3620 | Phase 2 |
0.6894 | Remote Similarity | NPD6124 | Clinical (unspecified phase) |
0.6892 | Remote Similarity | NPD2796 | Approved |
0.689 | Remote Similarity | NPD7177 | Discontinued |
0.6889 | Remote Similarity | NPD7325 | Clinical (unspecified phase) |
0.6884 | Remote Similarity | NPD4879 | Approved |
0.6875 | Remote Similarity | NPD1237 | Approved |
0.6861 | Remote Similarity | NPD9268 | Approved |
0.6859 | Remote Similarity | NPD6599 | Discontinued |
0.6853 | Remote Similarity | NPD3594 | Approved |
0.6853 | Remote Similarity | NPD3595 | Approved |
0.6853 | Remote Similarity | NPD4207 | Discontinued |
0.6846 | Remote Similarity | NPD1471 | Phase 3 |
0.6846 | Remote Similarity | NPD1550 | Clinical (unspecified phase) |
0.6846 | Remote Similarity | NPD2343 | Clinical (unspecified phase) |
0.6846 | Remote Similarity | NPD1552 | Clinical (unspecified phase) |
0.6842 | Remote Similarity | NPD6884 | Clinical (unspecified phase) |
0.6839 | Remote Similarity | NPD7239 | Suspended |
0.6831 | Remote Similarity | NPD2194 | Approved |
0.6831 | Remote Similarity | NPD2195 | Approved |
0.6824 | Remote Similarity | NPD3748 | Approved |
0.6824 | Remote Similarity | NPD8150 | Discontinued |
0.6813 | Remote Similarity | NPD3749 | Approved |
0.6813 | Remote Similarity | NPD7075 | Discontinued |
0.6812 | Remote Similarity | NPD4589 | Approved |
0.6809 | Remote Similarity | NPD6696 | Suspended |
0.6806 | Remote Similarity | NPD4625 | Phase 3 |
0.6797 | Remote Similarity | NPD1511 | Approved |
0.6792 | Remote Similarity | NPD5616 | Clinical (unspecified phase) |
0.6791 | Remote Similarity | NPD7159 | Clinical (unspecified phase) |
0.6779 | Remote Similarity | NPD2531 | Phase 2 |
0.6779 | Remote Similarity | NPD4477 | Approved |
0.6779 | Remote Similarity | NPD4476 | Approved |
0.6779 | Remote Similarity | NPD2438 | Suspended |
0.6772 | Remote Similarity | NPD1934 | Approved |
0.6768 | Remote Similarity | NPD7852 | Clinical (unspecified phase) |
0.6752 | Remote Similarity | NPD7028 | Phase 2 |
0.675 | Remote Similarity | NPD7768 | Phase 2 |
0.675 | Remote Similarity | NPD4868 | Clinical (unspecified phase) |
0.6746 | Remote Similarity | NPD3534 | Clinical (unspecified phase) |
0.6744 | Remote Similarity | NPD8397 | Clinical (unspecified phase) |
0.6742 | Remote Similarity | NPD1792 | Phase 2 |
0.6741 | Remote Similarity | NPD2629 | Approved |
0.6741 | Remote Similarity | NPD497 | Approved |
0.6738 | Remote Similarity | NPD4379 | Clinical (unspecified phase) |
0.6738 | Remote Similarity | NPD5327 | Phase 3 |
0.6735 | Remote Similarity | NPD230 | Phase 1 |
0.673 | Remote Similarity | NPD7096 | Clinical (unspecified phase) |
0.673 | Remote Similarity | NPD2801 | Approved |
0.6719 | Remote Similarity | NPD846 | Approved |
0.6719 | Remote Similarity | NPD940 | Approved |
0.6719 | Remote Similarity | NPD1932 | Approved |
Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.