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 | whole plants | east Texas, USA | 2009-2011 |
PMID[24210499] |
NPO18892 | Salvinia molesta | Species | Salviniaceae | Eukaryota | n.a. | n.a. | n.a. |
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] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3291 | Cynanchum auriculatum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | 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] |
NPO5795 | Koelpinia linearis | Species | Asteraceae | 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] |
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] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25813 | Salvia przewalskii | Species | Lamiaceae | 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] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | 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] |
NPO25701 | Amentotaxus yunnanensis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25779 | Vicia sativa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24278 | Pistacia chinensis | Species | Anacardiaceae | 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] |
NPO24852 | Helicia nilagirica | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2267 | Liatris tenuifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6731 | Ononis spinosa | Species | Fabaceae | 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] |
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] |
NPO24740 | Uvaria klaineana | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | 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] |
NPO5795 | Koelpinia linearis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
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] |
NPO25779 | Vicia sativa | Species | Fabaceae | 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] |
NPO12796 | Periploca sepium | 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] |
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] |
NPO3127 | Aralia continentalis | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9532 | Vernonia cistifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26316 | Pleurophycus gardneri | Species | Alariaceae | 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] |
NPO24988 | Viburnum sieboldi | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9319 | Pterocaulon virgatum | Species | Asteraceae | 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] |
NPO6321 | Agathosma thymifolia | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25389 | Allium angulosum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16990 | Verbesina virgata | 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] |
NPO19247 | Viburnum jucundum | Species | Adoxaceae | 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] |
NPO23894 | Pulicaria insignis | 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] |
NPO19638 | Scutellaria albida | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26223 | Cladonia bellidiflora | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25252 | Nannocystis exedens | Species | Nannocystaceae | Bacteria | 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] |
NPO14189 | Osmundaria spiralis | Species | Rhodomelaceae | 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] |
NPO21044 | Sphaerellopsis filum | Species | Leptosphaeriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23788 | Beauveria bassiana | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3291 | Cynanchum auriculatum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1994 | Panax stipuleanatus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17362 | Alstonia yunnanensis | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10922 | Pentaclethra macrophylla | Species | Fabaceae | 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] |
NPO4230 | Protoparmeliopsis peltata | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6152 | Ctenodiscus crispatus | Species | Ctenodiscidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26054 | Palmaria palmata | Species | Palmariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8215 | Crepis zacintha | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25366 | Sapium indicum | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12898 | Rhaphiolepis umbellata | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24882 | Erythrophleum chlorostachys | Species | Fabaceae | 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] |
NPO10638 | Plectranthus myrianthus | Species | Lamiaceae | 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] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22691 | Mentha cardiaca | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18270 | Betula divaricata | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5043 | Eria japonica | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10497 | Hydrolithon reinboldii | Species | Corallinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14820 | Petasites spurius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24566 | Marasmiellus ramealis | Species | Omphalotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24730 | Lactarius deliciosus | Species | Russulaceae | 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] |
NPO12800 | Glycine falcata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10852 | Felimare midatlantica | Species | Chromodorididae | 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] |
NPO3873 | Crotalaria candicans | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22152 | Tecoma undulata | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6289 | Ceropegia dichotoma | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18606 | Achyrocline bogotensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24461 | Clusia sandiensis | Species | Clusiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18055 | Isodon adenolomus | Species | Lamiaceae | 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] |
NPO597 | Coprosma australis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6346 | Phallusia fumigata | Species | Ascidiidae | 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] |
NPO5456 | Juniperus drupacea | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24607 | Goniothalamus dolichocarpus | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4009 | Allochromatium minutissimum | Species | Chromatiaceae | Bacteria | 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] |
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] |
NPO25492 | Botryllus leachi | Species | Styelidae | 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] |
NPO24740 | Uvaria klaineana | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17373 | Cunninghamia lanceolata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25701 | Amentotaxus yunnanensis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25441 | Desmodium pulchellu | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24852 | Helicia nilagirica | Species | Proteaceae | 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] |
NPO24802 | Diploprion bifasciatum | Species | Serranidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11843 | Stephania zippeliana | Species | Menispermaceae | 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] |
NPO25277 | Seiridium cupressi | Species | Sporocadaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12476 | Delphinium cyphoplectrum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2190 | Persicaria filiformis | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO526 | Salvia sessei | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17119 | Dalea versicolor | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12565 | Hypericum polyanthemum | Species | Hypericaceae | Eukaryota | 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] |
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] |
NPO8934 | Gypsophila perfoliata | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6731 | Ononis spinosa | Species | Fabaceae | 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] |
NPO11190 | Veronica polita | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2377 | Cetraria ciliaris | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7773 | Crinum moorei | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25779 | Vicia sativa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4984 | Salvia cana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1815 | Breonia chinensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23960 | Artemisia siversiana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2052 | Hedyotis acutangula | Species | Rubiaceae | 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] |
NPO25974 | Streptomyces lateritius | Species | Streptomycetaceae | Bacteria | 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] |
NPO20264 | Moonia heterophylla | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7646 | Edgeworthia chrysantha | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9704 | Sonneratia caseolaris | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16997 | Talaromyces aculeatus | Species | Trichocomaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24278 | Pistacia chinensis | Species | Anacardiaceae | 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] |
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] |
NPO415 | Deguelia hatschbachii | Species | Fabaceae | 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] |
NPO25813 | Salvia przewalskii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28460 | Achyrocline tomentosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19313 | Herniaria fontanesii | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22016 | 0tholaena dealbata | Species | Pteridaceae | 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] |
NPO18706 | Anemone thalictroides | Species | Ranunculaceae | 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] |
NPO23384 | Rhodiola semenovii | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17643 | Penicillium pedemontanum | Species | Aspergillaceae | 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.