Molecular Weight:   | 316.2 |
Volume:   | 344.632 |
LogP:   | 3.527 |
LogD:   | 2.291 |
LogS:   | -3.634 |
# Rotatable Bonds:   | 2 |
TPSA:   | 57.53 |
# H-Bond Aceptor:   | 3 |
# H-Bond Donor:   | 2 |
# Rings:   | 3 |
# Heavy Atoms:   | 3 |
QED Drug-Likeness Score:   | 0.867 |
Synthetic Accessibility Score:   | 3.613 |
Fsp3:   | 0.65 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.988 |
MDCK Permeability:   | 2.3102622435544617e-05 |
Pgp-inhibitor:   | 0.01 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.005 |
20% Bioavailability (F20%):   | 0.004 |
30% Bioavailability (F30%):   | 0.08 |
Blood-Brain-Barrier Penetration (BBB):   | 0.09 |
Plasma Protein Binding (PPB):   | 92.4282455444336% |
Volume Distribution (VD):   | 0.538 |
Pgp-substrate:   | 8.123348236083984% |
CYP1A2-inhibitor:   | 0.05 |
CYP1A2-substrate:   | 0.633 |
CYP2C19-inhibitor:   | 0.026 |
CYP2C19-substrate:   | 0.888 |
CYP2C9-inhibitor:   | 0.113 |
CYP2C9-substrate:   | 0.343 |
CYP2D6-inhibitor:   | 0.01 |
CYP2D6-substrate:   | 0.24 |
CYP3A4-inhibitor:   | 0.047 |
CYP3A4-substrate:   | 0.172 |
Clearance (CL):   | 0.755 |
Half-life (T1/2):   | 0.222 |
hERG Blockers:   | 0.059 |
Human Hepatotoxicity (H-HT):   | 0.082 |
Drug-inuced Liver Injury (DILI):   | 0.038 |
AMES Toxicity:   | 0.007 |
Rat Oral Acute Toxicity:   | 0.048 |
Maximum Recommended Daily Dose:   | 0.146 |
Skin Sensitization:   | 0.461 |
Carcinogencity:   | 0.042 |
Eye Corrosion:   | 0.008 |
Eye Irritation:   | 0.303 |
Respiratory Toxicity:   | 0.041 |
Natural Product ID:   | NPC95126 |
Common Name*:   | 15-Hydroxydehydroabietic Acid |
IUPAC Name:   | (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
Synonyms:   | 15-Hydroxydehydroabietic Acid |
Standard InCHIKey:   | ILQLITDRYFHAGM-NSISKUIASA-N |
Standard InCHI:   | InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1 |
SMILES:   | OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL598566 |
PubChem CID:   |
14487943 |
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 |
---|---|---|---|---|---|---|---|---|
NPO7925 | Asparagus officinalis | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11032480] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | seeds | Mengha, Yunnan Province, China | 1991-Aug |
PMID[11277741] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[11325233] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[11430002] |
NPO3261 | Aplysina archeri | Species | Aplysinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1324982] |
NPO6457 | Pinus strobus | Species | Pinaceae | Eukaryota | n.a. | heartwood | n.a. |
PMID[13465274] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1536925] |
NPO14054 | Penicillium janczewskii | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16180822] |
NPO422 | Euphorbia cornigera | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17512094] |
NPO422 | Euphorbia cornigera | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19376614] |
NPO2882 | Abies georgei | Species | Pinaceae | Eukaryota | aerial parts | Zhongdian city, Yunnan Province of China | n.a. |
PMID[20022253] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2089121] |
NPO29383 | Abies holophylla | Species | Pinaceae | Eukaryota | trunk | n.a. | n.a. |
PMID[24224862] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | seed | n.a. |
PMID[24225786] |
NPO29383 | Abies holophylla | Species | Pinaceae | Eukaryota | Trunk | n.a. | n.a. |
PMID[26812172] |
NPO22372 | Callicarpa bodinieri | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29578342] |
NPO29383 | Abies holophylla | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30063340] |
NPO12422 | Pinus massoniana | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32100544] |
NPO3762 | Amentotaxus argotaenia | Species | Taxaceae | Eukaryota | Leaves; Twigs | n.a. | n.a. |
PMID[32633512] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3379416] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3443857] |
NPO2697 | Monodora tenuifolia | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3509958] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3760882] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3841557] |
NPO7925 | Asparagus officinalis | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6821187] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7288443] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8133299] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | xylem | n.a. |
PMID[8133299] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8691212] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9461664] |
NPO22470 | Corynebacterium glutamicum | Species | Corynebacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[Article] |
NPO7925 | Asparagus officinalis | Species | Asparagaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7925 | Asparagus officinalis | Species | Asparagaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO7925 | Asparagus officinalis | Species | Asparagaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO7925 | Asparagus officinalis | Species | Asparagaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO4144 | Scutia buxifolia | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4564 | Anguilla japonica | Species | Anguillidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1191 | Castanea mollissima | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7925 | Asparagus officinalis | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12422 | Pinus massoniana | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7925 | Asparagus officinalis | Species | Asparagaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO24089 | Alcea rosea | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9522 | Pericopsis angolensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2408 | Millettia laurentii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20154 | Cedrus atlantica | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4564 | Anguilla japonica | Species | Anguillidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7925 | Asparagus officinalis | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12322 | Amomum krervanh | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1191 | Castanea mollissima | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12422 | Pinus massoniana | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6671 | Ulva conglobata | Species | Ulvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8300 | Apis mellifera ligustica | Species | Apidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4144 | Scutia buxifolia | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3102 | Arachniodes exilis | Species | Dryopteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12422 | Pinus massoniana | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1191 | Castanea mollissima | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7925 | Asparagus officinalis | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12322 | Amomum krervanh | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12422 | Pinus massoniana | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO24089 | Alcea rosea | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO422 | Euphorbia cornigera | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1390 | Melolontha melolontha | Species | Scarabaeidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7007 | Eucalyptus jenseni | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO849 | Euonymus tingens | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9522 | Pericopsis angolensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5261 | Sideroxylon cubense | Species | Sapotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21165 | Phagnalon atlanticum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3102 | Arachniodes exilis | Species | Dryopteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22470 | Corynebacterium glutamicum | Species | Corynebacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25760 | Aspergillus striatus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8186 | Ocotea minarum | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11747 | Ocimum tenuiflorum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29383 | Abies holophylla | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5584 | Aldisa sanguinea | Species | Dorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2250 | Hylocomium splendens | Species | Hylocomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12895 | Polypodiodes niponica | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4564 | Anguilla japonica | Species | Anguillidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2697 | Monodora tenuifolia | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22372 | Callicarpa bodinieri | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO295 | Kokoona reflexa | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7760 | Macrolepiota neomastoidea | Species | Agaricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7925 | Asparagus officinalis | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11832 | Pinus banksiana | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4144 | Scutia buxifolia | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3261 | Aplysina archeri | Species | Aplysinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5975 | Aspergillus carneus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19502 | Squamopappus skutchii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20619 | Ougeinia dalbergioides | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18993 | Araiostegiella perdurans | Species | Davalliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6457 | Pinus strobus | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17292 | Asparagus racemosus | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1191 | Castanea mollissima | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2408 | Millettia laurentii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4274 | Alcyonium utinomii | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14054 | Penicillium janczewskii | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6938 | Astragalus dissectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15487 | Gymnopus confluens | Species | Omphalotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2993 | 0totodarus sloanii | Species | Ommastrephidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1242 | Balanops australiana | Species | Balanopaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2384 | Ircinia ramosa | Species | Irciniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4949 | Salvia yosgadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3408 | Viguiera decurrens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO822 | Cressa cretica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7705 | Navanax inermis | Species | Aglajidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24089 | Alcea rosea | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10588 | Diploschistes violarius | Species | Graphidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3743 | Sideritis brevibracteata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5205 | Gymnoascus reesii | Species | Gymnoascaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6231 | Cortinarius odoratus | Species | Cortinariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9051 | Delesseria sanguinea | Species | Delesseriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20154 | Cedrus atlantica | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1489 | Pseudoplexaura flagellosa | Species | Plexauridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3762 | Amentotaxus argotaenia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3554 | Aonidiella aurantii | Species | Diaspididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7449 | Eleutherobia albiflora | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9311 | Parkia clappertoniana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12322 | Amomum krervanh | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10177 | Eria linearifolia | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3956 | Maesa ramentacea | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6671 | Ulva conglobata | Species | Ulvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12422 | Pinus massoniana | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8058 | Pluchea odorata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21014 | Brucea antidysenterica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7606 | Salacia lehmbachii | Species | Celastraceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT113 | Cell Line | RAW264.7 | Mus musculus | IC50 | = | 76.4 | ug.mL-1 | PMID[481657] |
NPT114 | Cell Line | LoVo | Homo sapiens | IC50 | > | 25.0 | ug.mL-1 | PMID[481657] |
NPT76 | Cell Line | C6 | Rattus norvegicus | Activity | = | 152.9 | % | PMID[481659] |
NPT76 | Cell Line | C6 | Rattus norvegicus | Activity | = | 94.3 | % | PMID[481659] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[481659] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[481659] |
NPT3174 | Individual Protein | Lysyl-tRNA synthetase | Homo sapiens | IC50 | = | 49.1 | nM | PMID[481660] |
NPT1440 | Individual Protein | Tyrosine-protein kinase JAK3 | Homo sapiens | IC50 | > | 100.0 | nM | PMID[481660] |
NPT2 | Others | Unspecified | IC50 | > | 100.0 | ug.mL-1 | PMID[481657] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | > | 25.0 | ug.mL-1 | PMID[481657] |
NPT88 | Organism | Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | = | 50.0 | ug.mL-1 | PMID[481658] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | > | 10000.0 | nM | PMID[481659] |
☑ 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 NPC95126 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 | NPC475002 |
0.9444 | High Similarity | NPC212891 |
0.9439 | High Similarity | NPC221275 |
0.9182 | High Similarity | NPC45794 |
0.9159 | High Similarity | NPC471188 |
0.9118 | High Similarity | NPC128248 |
0.9118 | High Similarity | NPC133809 |
0.9118 | High Similarity | NPC225079 |
0.9118 | High Similarity | NPC136810 |
0.9048 | High Similarity | NPC94751 |
0.9048 | High Similarity | NPC142326 |
0.8947 | High Similarity | NPC269923 |
0.8947 | High Similarity | NPC369 |
0.8947 | High Similarity | NPC167323 |
0.8947 | High Similarity | NPC293831 |
0.8938 | High Similarity | NPC133389 |
0.8938 | High Similarity | NPC234337 |
0.8938 | High Similarity | NPC183339 |
0.8919 | High Similarity | NPC242764 |
0.8919 | High Similarity | NPC105141 |
0.8793 | High Similarity | NPC85511 |
0.8774 | High Similarity | NPC471186 |
0.8762 | High Similarity | NPC19856 |
0.8739 | High Similarity | NPC186933 |
0.8684 | High Similarity | NPC42657 |
0.8654 | High Similarity | NPC221825 |
0.8636 | High Similarity | NPC66208 |
0.8621 | High Similarity | NPC249340 |
0.8621 | High Similarity | NPC162935 |
0.8596 | High Similarity | NPC254233 |
0.8571 | High Similarity | NPC253681 |
0.8534 | High Similarity | NPC241001 |
0.8505 | High Similarity | NPC472221 |
0.8505 | High Similarity | NPC472222 |
0.85 | High Similarity | NPC51448 |
0.85 | High Similarity | NPC115797 |
0.8482 | Intermediate Similarity | NPC471721 |
0.8462 | Intermediate Similarity | NPC226041 |
0.844 | Intermediate Similarity | NPC472979 |
0.844 | Intermediate Similarity | NPC27252 |
0.8407 | Intermediate Similarity | NPC93181 |
0.8396 | Intermediate Similarity | NPC469481 |
0.8393 | Intermediate Similarity | NPC93287 |
0.839 | Intermediate Similarity | NPC121168 |
0.8378 | Intermediate Similarity | NPC474057 |
0.8378 | Intermediate Similarity | NPC133308 |
0.8364 | Intermediate Similarity | NPC318327 |
0.8319 | Intermediate Similarity | NPC77691 |
0.8304 | Intermediate Similarity | NPC471189 |
0.8273 | Intermediate Similarity | NPC472980 |
0.8261 | Intermediate Similarity | NPC158157 |
0.8257 | Intermediate Similarity | NPC243601 |
0.8235 | Intermediate Similarity | NPC182333 |
0.8235 | Intermediate Similarity | NPC273336 |
0.822 | Intermediate Similarity | NPC164852 |
0.822 | Intermediate Similarity | NPC259703 |
0.822 | Intermediate Similarity | NPC32322 |
0.822 | Intermediate Similarity | NPC472981 |
0.8198 | Intermediate Similarity | NPC149455 |
0.8198 | Intermediate Similarity | NPC64642 |
0.8198 | Intermediate Similarity | NPC475006 |
0.8198 | Intermediate Similarity | NPC472982 |
0.8148 | Intermediate Similarity | NPC304873 |
0.8136 | Intermediate Similarity | NPC318552 |
0.8136 | Intermediate Similarity | NPC190501 |
0.8136 | Intermediate Similarity | NPC478121 |
0.812 | Intermediate Similarity | NPC328694 |
0.8115 | Intermediate Similarity | NPC5486 |
0.8108 | Intermediate Similarity | NPC249811 |
0.8108 | Intermediate Similarity | NPC21929 |
0.8095 | Intermediate Similarity | NPC172925 |
0.8091 | Intermediate Similarity | NPC105899 |
0.8083 | Intermediate Similarity | NPC176208 |
0.8083 | Intermediate Similarity | NPC11250 |
0.8073 | Intermediate Similarity | NPC255676 |
0.8065 | Intermediate Similarity | NPC131684 |
0.8058 | Intermediate Similarity | NPC274455 |
0.8058 | Intermediate Similarity | NPC70940 |
0.8058 | Intermediate Similarity | NPC86670 |
0.8056 | Intermediate Similarity | NPC264728 |
0.8053 | Intermediate Similarity | NPC265513 |
0.8033 | Intermediate Similarity | NPC470765 |
0.8017 | Intermediate Similarity | NPC471187 |
0.8017 | Intermediate Similarity | NPC307139 |
0.8 | Intermediate Similarity | NPC196673 |
0.8 | Intermediate Similarity | NPC253627 |
0.8 | Intermediate Similarity | NPC154696 |
0.7982 | Intermediate Similarity | NPC25458 |
0.7982 | Intermediate Similarity | NPC280789 |
0.7967 | Intermediate Similarity | NPC473220 |
0.7967 | Intermediate Similarity | NPC470753 |
0.7963 | Intermediate Similarity | NPC217621 |
0.7961 | Intermediate Similarity | NPC298115 |
0.7951 | Intermediate Similarity | NPC181334 |
0.7931 | Intermediate Similarity | NPC476357 |
0.7913 | Intermediate Similarity | NPC143768 |
0.7909 | Intermediate Similarity | NPC329556 |
0.7909 | Intermediate Similarity | NPC247976 |
0.7899 | Intermediate Similarity | NPC202015 |
0.7886 | Intermediate Similarity | NPC9180 |
0.7886 | Intermediate Similarity | NPC137750 |
0.7886 | Intermediate Similarity | NPC137416 |
0.7886 | Intermediate Similarity | NPC275576 |
0.7886 | Intermediate Similarity | NPC100402 |
0.787 | Intermediate Similarity | NPC120393 |
0.787 | Intermediate Similarity | NPC229242 |
0.7869 | Intermediate Similarity | NPC198014 |
0.7869 | Intermediate Similarity | NPC473938 |
0.7869 | Intermediate Similarity | NPC275145 |
0.7864 | Intermediate Similarity | NPC329064 |
0.7863 | Intermediate Similarity | NPC9274 |
0.7863 | Intermediate Similarity | NPC469719 |
0.7857 | Intermediate Similarity | NPC244933 |
0.7857 | Intermediate Similarity | NPC85560 |
0.7857 | Intermediate Similarity | NPC37914 |
0.785 | Intermediate Similarity | NPC469893 |
0.7843 | Intermediate Similarity | NPC474211 |
0.784 | Intermediate Similarity | NPC229894 |
0.7823 | Intermediate Similarity | NPC169913 |
0.7823 | Intermediate Similarity | NPC474106 |
0.7812 | Intermediate Similarity | NPC49742 |
0.781 | Intermediate Similarity | NPC220596 |
0.781 | Intermediate Similarity | NPC86987 |
0.7795 | Intermediate Similarity | NPC18798 |
0.7778 | Intermediate Similarity | NPC469891 |
0.7778 | Intermediate Similarity | NPC215419 |
0.7778 | Intermediate Similarity | NPC117899 |
0.7778 | Intermediate Similarity | NPC253423 |
0.7778 | Intermediate Similarity | NPC469890 |
0.7778 | Intermediate Similarity | NPC469892 |
0.7778 | Intermediate Similarity | NPC276238 |
0.7778 | Intermediate Similarity | NPC274839 |
0.7767 | Intermediate Similarity | NPC322387 |
0.776 | Intermediate Similarity | NPC84672 |
0.776 | Intermediate Similarity | NPC78364 |
0.776 | Intermediate Similarity | NPC69424 |
0.776 | Intermediate Similarity | NPC176130 |
0.7759 | Intermediate Similarity | NPC470253 |
0.7752 | Intermediate Similarity | NPC293454 |
0.775 | Intermediate Similarity | NPC473974 |
0.775 | Intermediate Similarity | NPC31296 |
0.775 | Intermediate Similarity | NPC258366 |
0.775 | Intermediate Similarity | NPC79933 |
0.775 | Intermediate Similarity | NPC476645 |
0.7745 | Intermediate Similarity | NPC474354 |
0.7742 | Intermediate Similarity | NPC87985 |
0.7742 | Intermediate Similarity | NPC478107 |
0.7742 | Intermediate Similarity | NPC470649 |
0.7724 | Intermediate Similarity | NPC328107 |
0.7717 | Intermediate Similarity | NPC108129 |
0.7714 | Intermediate Similarity | NPC26224 |
0.7699 | Intermediate Similarity | NPC100767 |
0.7698 | Intermediate Similarity | NPC193203 |
0.7692 | Intermediate Similarity | NPC294458 |
0.7686 | Intermediate Similarity | NPC470585 |
0.7679 | Intermediate Similarity | NPC329282 |
0.7672 | Intermediate Similarity | NPC292834 |
0.7672 | Intermediate Similarity | NPC176279 |
0.7672 | Intermediate Similarity | NPC260323 |
0.7661 | Intermediate Similarity | NPC295664 |
0.7661 | Intermediate Similarity | NPC15127 |
0.7656 | Intermediate Similarity | NPC258073 |
0.7656 | Intermediate Similarity | NPC243305 |
0.7656 | Intermediate Similarity | NPC476847 |
0.7656 | Intermediate Similarity | NPC313663 |
0.7652 | Intermediate Similarity | NPC273837 |
0.7647 | Intermediate Similarity | NPC472862 |
0.7647 | Intermediate Similarity | NPC168855 |
0.7647 | Intermediate Similarity | NPC92 |
0.7647 | Intermediate Similarity | NPC469663 |
0.7647 | Intermediate Similarity | NPC267704 |
0.7647 | Intermediate Similarity | NPC471668 |
0.7642 | Intermediate Similarity | NPC478058 |
0.7642 | Intermediate Similarity | NPC125226 |
0.7638 | Intermediate Similarity | NPC206028 |
0.7638 | Intermediate Similarity | NPC303910 |
0.7634 | Intermediate Similarity | NPC472308 |
0.7627 | Intermediate Similarity | NPC195922 |
0.7627 | Intermediate Similarity | NPC474095 |
0.7623 | Intermediate Similarity | NPC21216 |
0.7619 | Intermediate Similarity | NPC72667 |
0.7619 | Intermediate Similarity | NPC30491 |
0.7619 | Intermediate Similarity | NPC1793 |
0.7619 | Intermediate Similarity | NPC262936 |
0.7615 | Intermediate Similarity | NPC27394 |
0.7615 | Intermediate Similarity | NPC477594 |
0.7615 | Intermediate Similarity | NPC324602 |
0.7615 | Intermediate Similarity | NPC213122 |
0.7611 | Intermediate Similarity | NPC471133 |
0.7607 | Intermediate Similarity | NPC306977 |
0.7607 | Intermediate Similarity | NPC287055 |
0.7607 | Intermediate Similarity | NPC250323 |
0.7607 | Intermediate Similarity | NPC242957 |
0.7607 | Intermediate Similarity | NPC206414 |
0.7586 | Intermediate Similarity | NPC141782 |
0.7583 | Intermediate Similarity | NPC323440 |
0.7583 | Intermediate Similarity | NPC222968 |
0.7583 | Intermediate Similarity | NPC228318 |
0.7583 | Intermediate Similarity | NPC80605 |
0.7581 | Intermediate Similarity | NPC12881 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC95126 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 |
---|---|---|---|
0.9083 | High Similarity | NPD5951 | Approved |
0.8609 | High Similarity | NPD7163 | Clinical (unspecified phase) |
0.8252 | Intermediate Similarity | NPD1088 | Approved |
0.8198 | Intermediate Similarity | NPD6831 | Clinical (unspecified phase) |
0.8136 | Intermediate Similarity | NPD3019 | Approved |
0.8131 | Intermediate Similarity | NPD2066 | Phase 3 |
0.8095 | Intermediate Similarity | NPD688 | Clinical (unspecified phase) |
0.8087 | Intermediate Similarity | NPD2629 | Approved |
0.8065 | Intermediate Similarity | NPD7008 | Discontinued |
0.8065 | Intermediate Similarity | NPD5952 | Clinical (unspecified phase) |
0.8058 | Intermediate Similarity | NPD1089 | Approved |
0.8058 | Intermediate Similarity | NPD1086 | Approved |
0.8058 | Intermediate Similarity | NPD1090 | Approved |
0.7983 | Intermediate Similarity | NPD2932 | Approved |
0.7961 | Intermediate Similarity | NPD800 | Approved |
0.7925 | Intermediate Similarity | NPD1693 | Approved |
0.7909 | Intermediate Similarity | NPD1931 | Clinical (unspecified phase) |
0.7909 | Intermediate Similarity | NPD1929 | Approved |
0.7909 | Intermediate Similarity | NPD1930 | Approved |
0.7863 | Intermediate Similarity | NPD4198 | Discontinued |
0.781 | Intermediate Similarity | NPD1239 | Approved |
0.7795 | Intermediate Similarity | NPD6663 | Approved |
0.7778 | Intermediate Similarity | NPD1566 | Phase 3 |
0.7778 | Intermediate Similarity | NPD1565 | Approved |
0.7778 | Intermediate Similarity | NPD1564 | Approved |
0.7767 | Intermediate Similarity | NPD1087 | Approved |
0.776 | Intermediate Similarity | NPD5736 | Approved |
0.7757 | Intermediate Similarity | NPD6049 | Phase 2 |
0.7757 | Intermediate Similarity | NPD6048 | Clinical (unspecified phase) |
0.7748 | Intermediate Similarity | NPD5700 | Clinical (unspecified phase) |
0.7679 | Intermediate Similarity | NPD5909 | Discontinued |
0.7664 | Intermediate Similarity | NPD5122 | Clinical (unspecified phase) |
0.7656 | Intermediate Similarity | NPD7715 | Approved |
0.7656 | Intermediate Similarity | NPD7714 | Approved |
0.7623 | Intermediate Similarity | NPD3026 | Approved |
0.7623 | Intermediate Similarity | NPD3023 | Approved |
0.7603 | Intermediate Similarity | NPD3025 | Approved |
0.7603 | Intermediate Similarity | NPD3024 | Approved |
0.7541 | Intermediate Similarity | NPD4199 | Phase 3 |
0.7541 | Intermediate Similarity | NPD3412 | Clinical (unspecified phase) |
0.7523 | Intermediate Similarity | NPD1989 | Approved |
0.752 | Intermediate Similarity | NPD1283 | Approved |
0.75 | Intermediate Similarity | NPD1563 | Approved |
0.7481 | Intermediate Similarity | NPD7003 | Approved |
0.7458 | Intermediate Similarity | NPD7094 | Approved |
0.7458 | Intermediate Similarity | NPD6858 | Approved |
0.7455 | Intermediate Similarity | NPD3495 | Discontinued |
0.7453 | Intermediate Similarity | NPD5347 | Phase 2 |
0.7453 | Intermediate Similarity | NPD5346 | Phase 2 |
0.7438 | Intermediate Similarity | NPD7610 | Discontinued |
0.7436 | Intermediate Similarity | NPD4141 | Clinical (unspecified phase) |
0.7398 | Intermediate Similarity | NPD5306 | Approved |
0.7398 | Intermediate Similarity | NPD5305 | Approved |
0.7387 | Intermediate Similarity | NPD9495 | Approved |
0.7379 | Intermediate Similarity | NPD9491 | Approved |
0.7353 | Intermediate Similarity | NPD226 | Approved |
0.7345 | Intermediate Similarity | NPD1932 | Approved |
0.7328 | Intermediate Similarity | NPD2342 | Discontinued |
0.7317 | Intermediate Similarity | NPD4105 | Approved |
0.7317 | Intermediate Similarity | NPD4102 | Approved |
0.7311 | Intermediate Similarity | NPD7635 | Approved |
0.728 | Intermediate Similarity | NPD4807 | Approved |
0.728 | Intermediate Similarity | NPD4806 | Approved |
0.728 | Intermediate Similarity | NPD1281 | Approved |
0.7273 | Intermediate Similarity | NPD3317 | Approved |
0.7265 | Intermediate Similarity | NPD2329 | Discontinued |
0.7264 | Intermediate Similarity | NPD4793 | Discontinued |
0.7258 | Intermediate Similarity | NPD4059 | Approved |
0.7252 | Intermediate Similarity | NPD8032 | Phase 2 |
0.725 | Intermediate Similarity | NPD6010 | Discontinued |
0.725 | Intermediate Similarity | NPD4869 | Clinical (unspecified phase) |
0.7238 | Intermediate Similarity | NPD5734 | Clinical (unspecified phase) |
0.7236 | Intermediate Similarity | NPD3091 | Approved |
0.7236 | Intermediate Similarity | NPD7009 | Phase 2 |
0.7236 | Intermediate Similarity | NPD7741 | Discontinued |
0.7231 | Intermediate Similarity | NPD6966 | Discovery |
0.7222 | Intermediate Similarity | NPD4878 | Approved |
0.7222 | Intermediate Similarity | NPD9256 | Approved |
0.7222 | Intermediate Similarity | NPD9258 | Approved |
0.7212 | Intermediate Similarity | NPD3971 | Phase 1 |
0.72 | Intermediate Similarity | NPD4106 | Approved |
0.72 | Intermediate Similarity | NPD4136 | Approved |
0.72 | Intermediate Similarity | NPD4135 | Approved |
0.7185 | Intermediate Similarity | NPD5408 | Approved |
0.7185 | Intermediate Similarity | NPD5404 | Approved |
0.7185 | Intermediate Similarity | NPD5406 | Approved |
0.7185 | Intermediate Similarity | NPD5405 | Approved |
0.7168 | Intermediate Similarity | NPD3020 | Approved |
0.7165 | Intermediate Similarity | NPD182 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD1201 | Approved |
0.7143 | Intermediate Similarity | NPD2181 | Clinical (unspecified phase) |
0.7111 | Intermediate Similarity | NPD7305 | Phase 1 |
0.7101 | Intermediate Similarity | NPD8166 | Discontinued |
0.7069 | Intermediate Similarity | NPD1237 | Approved |
0.7064 | Intermediate Similarity | NPD3672 | Approved |
0.7064 | Intermediate Similarity | NPD3673 | Approved |
0.7059 | Intermediate Similarity | NPD227 | Approved |
0.7059 | Intermediate Similarity | NPD225 | Approved |
0.7054 | Intermediate Similarity | NPD2797 | Approved |
0.7045 | Intermediate Similarity | NPD3764 | Approved |
0.704 | Intermediate Similarity | NPD1651 | Approved |
0.7027 | Intermediate Similarity | NPD845 | Approved |
0.7027 | Intermediate Similarity | NPD1202 | Approved |
0.7009 | Intermediate Similarity | NPD5048 | Discontinued |
0.7008 | Intermediate Similarity | NPD3092 | Approved |
0.7008 | Intermediate Similarity | NPD6287 | Discontinued |
0.7008 | Intermediate Similarity | NPD5618 | Discontinued |
0.7 | Intermediate Similarity | NPD7236 | Approved |
0.7 | Intermediate Similarity | NPD6085 | Phase 2 |
0.7 | Intermediate Similarity | NPD5740 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD6007 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD3642 | Approved |
0.7 | Intermediate Similarity | NPD3644 | Approved |
0.7 | Intermediate Similarity | NPD3643 | Approved |
0.6992 | Remote Similarity | NPD7961 | Discontinued |
0.699 | Remote Similarity | NPD9490 | Approved |
0.6984 | Remote Similarity | NPD7725 | Approved |
0.6984 | Remote Similarity | NPD4626 | Approved |
0.6984 | Remote Similarity | NPD3095 | Discontinued |
0.6983 | Remote Similarity | NPD6647 | Phase 2 |
0.6983 | Remote Similarity | NPD5738 | Clinical (unspecified phase) |
0.6975 | Remote Similarity | NPD2182 | Approved |
0.6964 | Remote Similarity | NPD1432 | Clinical (unspecified phase) |
0.6957 | Remote Similarity | NPD1616 | Discontinued |
0.6942 | Remote Similarity | NPD1609 | Clinical (unspecified phase) |
0.694 | Remote Similarity | NPD2979 | Phase 3 |
0.694 | Remote Similarity | NPD4140 | Approved |
0.6935 | Remote Similarity | NPD7325 | Clinical (unspecified phase) |
0.6929 | Remote Similarity | NPD7457 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD1470 | Approved |
0.6923 | Remote Similarity | NPD164 | Approved |
0.6917 | Remote Similarity | NPD5235 | Approved |
0.6917 | Remote Similarity | NPD5239 | Approved |
0.6917 | Remote Similarity | NPD5237 | Approved |
0.6917 | Remote Similarity | NPD5236 | Approved |
0.6917 | Remote Similarity | NPD5240 | Approved |
0.6911 | Remote Similarity | NPD690 | Clinical (unspecified phase) |
0.6905 | Remote Similarity | NPD4196 | Clinical (unspecified phase) |
0.6903 | Remote Similarity | NPD1809 | Phase 2 |
0.6903 | Remote Similarity | NPD5206 | Clinical (unspecified phase) |
0.6903 | Remote Similarity | NPD2859 | Approved |
0.6903 | Remote Similarity | NPD2860 | Approved |
0.6897 | Remote Similarity | NPD4818 | Approved |
0.6897 | Remote Similarity | NPD4817 | Approved |
0.6894 | Remote Similarity | NPD4617 | Approved |
0.6894 | Remote Similarity | NPD5203 | Approved |
0.6894 | Remote Similarity | NPD5201 | Approved |
0.6894 | Remote Similarity | NPD5202 | Clinical (unspecified phase) |
0.6894 | Remote Similarity | NPD4620 | Approved |
0.6884 | Remote Similarity | NPD2346 | Discontinued |
0.6875 | Remote Similarity | NPD7239 | Suspended |
0.687 | Remote Similarity | NPD7798 | Approved |
0.6861 | Remote Similarity | NPD3299 | Clinical (unspecified phase) |
0.6857 | Remote Similarity | NPD6398 | Clinical (unspecified phase) |
0.6853 | Remote Similarity | NPD6273 | Approved |
0.6852 | Remote Similarity | NPD9257 | Approved |
0.6852 | Remote Similarity | NPD9259 | Approved |
0.685 | Remote Similarity | NPD5125 | Phase 3 |
0.685 | Remote Similarity | NPD5126 | Approved |
0.685 | Remote Similarity | NPD2345 | Approved |
0.6842 | Remote Similarity | NPD7095 | Approved |
0.6842 | Remote Similarity | NPD288 | Approved |
0.6838 | Remote Similarity | NPD4229 | Approved |
0.6838 | Remote Similarity | NPD4231 | Approved |
0.6829 | Remote Similarity | NPD2650 | Approved |
0.6829 | Remote Similarity | NPD2652 | Approved |
0.6828 | Remote Similarity | NPD7458 | Discontinued |
0.6822 | Remote Similarity | NPD3880 | Clinical (unspecified phase) |
0.6822 | Remote Similarity | NPD1608 | Approved |
0.6818 | Remote Similarity | NPD5204 | Approved |
0.6815 | Remote Similarity | NPD5120 | Approved |
0.6815 | Remote Similarity | NPD5121 | Approved |
0.6815 | Remote Similarity | NPD5119 | Approved |
0.6814 | Remote Similarity | NPD2933 | Approved |
0.6814 | Remote Similarity | NPD2934 | Approved |
0.6812 | Remote Similarity | NPD6099 | Approved |
0.6812 | Remote Similarity | NPD6897 | Clinical (unspecified phase) |
0.6812 | Remote Similarity | NPD6100 | Approved |
0.6809 | Remote Similarity | NPD7910 | Clinical (unspecified phase) |
0.6803 | Remote Similarity | NPD9508 | Approved |
0.6797 | Remote Similarity | NPD4879 | Approved |
0.6794 | Remote Similarity | NPD3094 | Phase 2 |
0.6794 | Remote Similarity | NPD1164 | Approved |
0.6791 | Remote Similarity | NPD3268 | Approved |
0.6786 | Remote Similarity | NPD7631 | Approved |
0.6777 | Remote Similarity | NPD1317 | Discontinued |
0.6777 | Remote Similarity | NPD3646 | Clinical (unspecified phase) |
0.6774 | Remote Similarity | NPD4766 | Approved |
0.6772 | Remote Similarity | NPD6993 | Approved |
0.6772 | Remote Similarity | NPD6994 | Approved |
0.6763 | Remote Similarity | NPD7702 | Clinical (unspecified phase) |
0.6754 | Remote Similarity | NPD844 | Approved |
0.6748 | Remote Similarity | NPD5277 | Phase 2 |
0.6746 | Remote Similarity | NPD6065 | Approved |
0.6742 | Remote Similarity | NPD4980 | Approved |
0.6742 | Remote Similarity | NPD4624 | Approved |
0.6724 | Remote Similarity | NPD1238 | Approved |
0.6721 | Remote Similarity | NPD2201 | Approved |
0.672 | Remote Similarity | NPD255 | Approved |
0.672 | Remote Similarity | NPD256 | 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.