Molecular Weight:   | 214.14 |
Volume:   | 246.491 |
LogP:   | 4.704 |
LogD:   | 4.158 |
LogS:   | -5.019 |
# Rotatable Bonds:   | 1 |
TPSA:   | 20.23 |
# H-Bond Aceptor:   | 1 |
# H-Bond Donor:   | 1 |
# Rings:   | 2 |
# Heavy Atoms:   | 1 |
QED Drug-Likeness Score:   | 0.751 |
Synthetic Accessibility Score:   | 2.197 |
Fsp3:   | 0.333 |
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:   | -4.743 |
MDCK Permeability:   | 1.8826094674295746e-05 |
Pgp-inhibitor:   | 0.354 |
Pgp-substrate:   | 0.037 |
Human Intestinal Absorption (HIA):   | 0.015 |
20% Bioavailability (F20%):   | 0.992 |
30% Bioavailability (F30%):   | 0.997 |
Blood-Brain-Barrier Penetration (BBB):   | 0.741 |
Plasma Protein Binding (PPB):   | 97.4936294555664% |
Volume Distribution (VD):   | 1.331 |
Pgp-substrate:   | 1.5204445123672485% |
CYP1A2-inhibitor:   | 0.941 |
CYP1A2-substrate:   | 0.954 |
CYP2C19-inhibitor:   | 0.765 |
CYP2C19-substrate:   | 0.682 |
CYP2C9-inhibitor:   | 0.598 |
CYP2C9-substrate:   | 0.895 |
CYP2D6-inhibitor:   | 0.915 |
CYP2D6-substrate:   | 0.927 |
CYP3A4-inhibitor:   | 0.478 |
CYP3A4-substrate:   | 0.456 |
Clearance (CL):   | 7.893 |
Half-life (T1/2):   | 0.222 |
hERG Blockers:   | 0.02 |
Human Hepatotoxicity (H-HT):   | 0.056 |
Drug-inuced Liver Injury (DILI):   | 0.599 |
AMES Toxicity:   | 0.632 |
Rat Oral Acute Toxicity:   | 0.249 |
Maximum Recommended Daily Dose:   | 0.946 |
Skin Sensitization:   | 0.764 |
Carcinogencity:   | 0.668 |
Eye Corrosion:   | 0.091 |
Eye Irritation:   | 0.986 |
Respiratory Toxicity:   | 0.846 |
Natural Product ID:   | NPC58865 |
Common Name*:   | 7-Hydroxycadalin |
IUPAC Name:   | 3,8-dimethyl-5-propan-2-ylnaphthalen-2-ol |
Synonyms:   | 7-Hydroxycadalene |
Standard InCHIKey:   | RIWNMJBJRPCUBX-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C15H18O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5-9,16H,1-4H3 |
SMILES:   | CC(C)c1ccc(C)c2cc(c(C)cc12)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL451475 |
PubChem CID:   |
608115 |
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 |
---|---|---|---|---|---|---|---|---|
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/0031-9422(90)85349-K] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | root | n.a. | DOI[10.1186/1471-2202-6-1] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10579865] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[10716597] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10757718] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11374948] |
NPO25769 | Heterotheca inuloides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11473412] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11561442] |
NPO17333 | Valeriana officinalis | Species | Caprifoliaceae | Eukaryota | roots | n.a. | n.a. |
PMID[12398547] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12579877] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | root | n.a. |
PMID[1375626] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1375626] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1602302] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | root | n.a. |
PMID[1602302] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | root | n.a. |
PMID[16864458] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | roots | n.a. | n.a. |
PMID[16989518] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | root | n.a. |
PMID[17250858] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17265278] |
NPO29953 | Bombax malabaricum | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17764148] |
NPO17333 | Valeriana officinalis | Species | Caprifoliaceae | Eukaryota | n.a. | root | n.a. |
PMID[18164718] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[1823717] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | root | n.a. |
PMID[1823717] |
NPO19367 | Thespesia populnea | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18553924] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18554602] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | bark | n.a. |
PMID[18996177] |
NPO17186 | Sibiraea angustata | Species | Rosaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[19252323] |
NPO17333 | Valeriana officinalis | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20853876] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | root | n.a. |
PMID[21486005] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | root | n.a. | n.a. |
PMID[21486005] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21514608] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | dried roots | purchased from Sichuan Neautus Traditional Chinese Medicine Co. Ltd. (Chengdu, P.R. China) | n.a. |
PMID[22148431] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | leaves | n.a. | n.a. |
PMID[23268606] |
NPO15986 | Alangium chinense | Species | Cornaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[23734721] |
NPO19747 | Maytenus emarginata | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2380715] |
NPO19747 | Maytenus emarginata | Species | Celastraceae | Eukaryota | n.a. | stem | n.a. |
PMID[2380715] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23852638] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24549173] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24963543] |
NPO12728 | Artemisia rupestris | Species | Asteraceae | Eukaryota | Whole plant | n.a. | n.a. |
PMID[25127164] |
NPO12728 | Artemisia rupestris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25176187] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25237706] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | bark | n.a. |
PMID[2534610] |
NPO25769 | Heterotheca inuloides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26566007] |
NPO12728 | Artemisia rupestris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26696523] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | root | n.a. |
PMID[2816380] |
NPO17333 | Valeriana officinalis | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28485933] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[29355322] |
NPO1534 | Jatropha gossypiifolia | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30106289] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[31556299] |
NPO17333 | Valeriana officinalis | Species | Caprifoliaceae | Eukaryota | n.a. | root | n.a. |
PMID[547813] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7102323] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7304185] |
NPO19747 | Maytenus emarginata | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8176403] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8699928] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8722541] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | root | n.a. | Database[Article] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO19614 | Erica cinerea | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16481 | Xanthium canadense | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18492 | Prunus pseudocerasus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18131 | Micromelum falcatum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19367 | Thespesia populnea | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7268 | Ipomoea violacea | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15986 | Alangium chinense | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29953 | Bombax malabaricum | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12728 | Artemisia rupestris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14941 | Delphinium tricorne | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17333 | Valeriana officinalis | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17333 | Valeriana officinalis | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15986 | Alangium chinense | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19614 | Erica cinerea | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22505 | Bombax ceiba | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12728 | Artemisia rupestris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14595 | Lactarius torminosus | Species | Russulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11004 | Cornus capitata | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18131 | Micromelum falcatum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7268 | Ipomoea violacea | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18492 | Prunus pseudocerasus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14941 | Delphinium tricorne | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1534 | Jatropha gossypiifolia | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19367 | Thespesia populnea | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17206 | Dipsacus japonicus | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16481 | Xanthium canadense | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29953 | Bombax malabaricum | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17333 | Valeriana officinalis | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7268 | Ipomoea violacea | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12728 | Artemisia rupestris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18492 | Prunus pseudocerasus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19614 | Erica cinerea | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15986 | Alangium chinense | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13245 | Agelas longissima | Species | Agelasidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6227 | Umbilicaria papulosa | Species | Umbilicariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18747 | Bufo bankorensis | Species | Bufonidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7268 | Ipomoea violacea | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12728 | Artemisia rupestris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15370 | Tamarix dioica | Species | Tamaricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16727 | Iris sibirica | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18131 | Micromelum falcatum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18492 | Prunus pseudocerasus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18576 | Vernonia aurea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7328 | Salvia miniata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12464 | Litsea nitida | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16481 | Xanthium canadense | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18986 | Betula papyrifera | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2351 | Echinocardium cordatum | Species | Loveniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14595 | Lactarius torminosus | Species | Russulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25769 | Heterotheca inuloides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17206 | Dipsacus japonicus | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17333 | Valeriana officinalis | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10779 | Lychnophora ericoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19416 | Streptomyces sakaiensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6570 | Cinnamomum philippinense | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17050 | Haemanthus albiflos | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16022 | Streptomyces aureomonopodiales | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15709 | Lobelia langeana | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17987 | Mycosphaerella nawae | Species | Mycosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18622 | Carlina salicifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19683 | Pycnothymus rigidus | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26236 | Artocarpus incisus | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16034 | Lecanora sulphurata | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1560 | Boronia alata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17876 | Magnolia henryi | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20618 | Penicilliopsis clavariiformis | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11763 | Cyperus capitatus | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17433 | Peltophorum dubium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11004 | Cornus capitata | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28721 | Symplocos glomerata | Species | Symplocaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18899 | Keyserlingia koreensis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16256 | Helleborus viridis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19350 | Ephedra altissima | Species | Ephedraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6833 | Crotalaria aridicola | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17186 | Sibiraea angustata | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10411 | Bauhinia uruguayensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4171 | Isolona pilosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18653 | Cyathus intermedius | Species | Nidulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19367 | Thespesia populnea | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22505 | Bombax ceiba | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9026 | Streptoalloteichus tenebrarius | Species | Pseudonocardiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19554 | Coronilla hyrcana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9142 | Aeschynanthus parvifolius | Species | Gesneriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18824 | Alpinia pulcherrima | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6642 | Mocis latipes | Species | 0ctuidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13661 | Tripterygium wilfordii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17565 | Hordeum bulbosum | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1534 | Jatropha gossypiifolia | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19781 | Nissolia fruticosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1457 | Phoma asparagi | Species | Didymellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14941 | Delphinium tricorne | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25549 | Rhizophagus intraradices | Species | Glomeraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19747 | Maytenus emarginata | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1458 | Burkholderia gladioli | Species | Burkholderiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18326 | Eria siamensis | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10957 | Cladosiphon okamuranus | Species | Chordariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19222 | Mycale tenuis | Species | Mycalidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19285 | Chromodoris cavae | Species | Chromodorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19069 | Thelepus setosus | Species | Terebellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19495 | Bignonia unguiscati | Species | Bignoniaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | > | 5.0 | ug.mL-1 | PMID[496436] |
NPT165 | Cell Line | HeLa | Homo sapiens | IC50 | > | 5.0 | ug.mL-1 | PMID[496436] |
NPT139 | Cell Line | HT-29 | Homo sapiens | IC50 | > | 5.0 | ug.mL-1 | PMID[496436] |
NPT91 | Cell Line | KB | Homo sapiens | IC50 | > | 5.0 | ug.mL-1 | PMID[496436] |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | FC | = | 1.7 | n.a. | PMID[496439] |
NPT38 | Individual Protein | Signal transducer and activator of transcription 3 | Homo sapiens | Inhibition | = | 3.5 | % | PMID[496439] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 46.31 | % | PMID[496435] |
NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | MIC | = | 0.59 | ug.mL-1 | PMID[496436] |
NPT1084 | Subcellular | Liver microsomes | Rattus norvegicus | IC50 | = | 4300.0 | nM | PMID[496437] |
NPT3494 | Organism | Coxsackievirus | Coxsackievirus | IC50 | = | 5300.0 | nM | PMID[496437] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | GI50 | = | 54010.0 | nM | PMID[496438] |
NPT2 | Others | Unspecified | Inhibition | = | 61.5 | % | PMID[496439] | |
NPT2 | Others | Unspecified | IC50 | = | 16500.0 | nM | PMID[496439] |
☑ 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 NPC58865 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 |
---|---|---|
0.9619 | High Similarity | NPC715 |
0.9615 | High Similarity | NPC151537 |
0.9608 | High Similarity | NPC151477 |
0.9528 | High Similarity | NPC195922 |
0.9524 | High Similarity | NPC46940 |
0.951 | High Similarity | NPC21594 |
0.9505 | High Similarity | NPC238696 |
0.9429 | High Similarity | NPC95716 |
0.9423 | High Similarity | NPC314187 |
0.9412 | High Similarity | NPC117115 |
0.934 | High Similarity | NPC250323 |
0.9245 | High Similarity | NPC176279 |
0.9245 | High Similarity | NPC260323 |
0.9151 | High Similarity | NPC141782 |
0.9151 | High Similarity | NPC13482 |
0.9143 | High Similarity | NPC11554 |
0.9074 | High Similarity | NPC322239 |
0.9038 | High Similarity | NPC138942 |
0.9029 | High Similarity | NPC168829 |
0.901 | High Similarity | NPC77492 |
0.901 | High Similarity | NPC6597 |
0.901 | High Similarity | NPC79241 |
0.901 | High Similarity | NPC32674 |
0.901 | High Similarity | NPC156313 |
0.8981 | High Similarity | NPC471179 |
0.8972 | High Similarity | NPC296683 |
0.8972 | High Similarity | NPC132720 |
0.8952 | High Similarity | NPC54765 |
0.8952 | High Similarity | NPC271274 |
0.8942 | High Similarity | NPC288411 |
0.8929 | High Similarity | NPC151197 |
0.8919 | High Similarity | NPC477136 |
0.8919 | High Similarity | NPC299180 |
0.8911 | High Similarity | NPC259512 |
0.8911 | High Similarity | NPC312132 |
0.8909 | High Similarity | NPC35797 |
0.8909 | High Similarity | NPC192948 |
0.8835 | High Similarity | NPC211885 |
0.8835 | High Similarity | NPC72729 |
0.8829 | High Similarity | NPC471668 |
0.8829 | High Similarity | NPC219112 |
0.8829 | High Similarity | NPC308311 |
0.8829 | High Similarity | NPC38893 |
0.8829 | High Similarity | NPC477137 |
0.8818 | High Similarity | NPC268160 |
0.8818 | High Similarity | NPC249270 |
0.8818 | High Similarity | NPC107240 |
0.8812 | High Similarity | NPC8392 |
0.8785 | High Similarity | NPC95344 |
0.8762 | High Similarity | NPC272029 |
0.8762 | High Similarity | NPC254965 |
0.8762 | High Similarity | NPC327811 |
0.8761 | High Similarity | NPC176893 |
0.875 | High Similarity | NPC172219 |
0.875 | High Similarity | NPC304510 |
0.8739 | High Similarity | NPC147179 |
0.8738 | High Similarity | NPC122005 |
0.8738 | High Similarity | NPC33675 |
0.8738 | High Similarity | NPC252821 |
0.8738 | High Similarity | NPC299762 |
0.8727 | High Similarity | NPC117846 |
0.8727 | High Similarity | NPC321589 |
0.8716 | High Similarity | NPC322753 |
0.8713 | High Similarity | NPC245187 |
0.8673 | High Similarity | NPC471671 |
0.8673 | High Similarity | NPC328694 |
0.8667 | High Similarity | NPC233827 |
0.8667 | High Similarity | NPC168393 |
0.8661 | High Similarity | NPC308828 |
0.8661 | High Similarity | NPC92 |
0.8661 | High Similarity | NPC469663 |
0.8654 | High Similarity | NPC225506 |
0.8641 | High Similarity | NPC225464 |
0.8636 | High Similarity | NPC228425 |
0.8627 | High Similarity | NPC274678 |
0.8624 | High Similarity | NPC224870 |
0.8621 | High Similarity | NPC297057 |
0.8621 | High Similarity | NPC176208 |
0.8614 | High Similarity | NPC271440 |
0.8611 | High Similarity | NPC262365 |
0.8611 | High Similarity | NPC233835 |
0.8609 | High Similarity | NPC241001 |
0.8609 | High Similarity | NPC259703 |
0.8609 | High Similarity | NPC129176 |
0.8609 | High Similarity | NPC32322 |
0.8596 | High Similarity | NPC126002 |
0.8596 | High Similarity | NPC93071 |
0.8596 | High Similarity | NPC469644 |
0.8585 | High Similarity | NPC475225 |
0.8584 | High Similarity | NPC470760 |
0.8584 | High Similarity | NPC16030 |
0.8571 | High Similarity | NPC469719 |
0.8571 | High Similarity | NPC51015 |
0.8571 | High Similarity | NPC252105 |
0.8571 | High Similarity | NPC246760 |
0.8571 | High Similarity | NPC12221 |
0.8571 | High Similarity | NPC84999 |
0.8559 | High Similarity | NPC317869 |
0.8559 | High Similarity | NPC263753 |
0.8558 | High Similarity | NPC92730 |
0.8545 | High Similarity | NPC77772 |
0.8545 | High Similarity | NPC224527 |
0.8545 | High Similarity | NPC225679 |
0.8545 | High Similarity | NPC165770 |
0.8545 | High Similarity | NPC469912 |
0.8545 | High Similarity | NPC476632 |
0.8545 | High Similarity | NPC266937 |
0.8545 | High Similarity | NPC470770 |
0.8545 | High Similarity | NPC4493 |
0.8544 | High Similarity | NPC216520 |
0.8544 | High Similarity | NPC132271 |
0.8544 | High Similarity | NPC473388 |
0.8544 | High Similarity | NPC292730 |
0.8544 | High Similarity | NPC82664 |
0.8532 | High Similarity | NPC202647 |
0.8529 | High Similarity | NPC76938 |
0.8529 | High Similarity | NPC128062 |
0.8522 | High Similarity | NPC103916 |
0.8522 | High Similarity | NPC478121 |
0.8519 | High Similarity | NPC320439 |
0.8515 | High Similarity | NPC304541 |
0.8515 | High Similarity | NPC204210 |
0.8515 | High Similarity | NPC231150 |
0.8509 | High Similarity | NPC154030 |
0.8509 | High Similarity | NPC469609 |
0.8509 | High Similarity | NPC63010 |
0.8496 | Intermediate Similarity | NPC261973 |
0.8496 | Intermediate Similarity | NPC115808 |
0.8491 | Intermediate Similarity | NPC471228 |
0.8491 | Intermediate Similarity | NPC235762 |
0.8468 | Intermediate Similarity | NPC302371 |
0.8468 | Intermediate Similarity | NPC62867 |
0.8468 | Intermediate Similarity | NPC43525 |
0.8468 | Intermediate Similarity | NPC166995 |
0.8468 | Intermediate Similarity | NPC177962 |
0.8462 | Intermediate Similarity | NPC121168 |
0.8462 | Intermediate Similarity | NPC71094 |
0.8455 | Intermediate Similarity | NPC44732 |
0.8447 | Intermediate Similarity | NPC222146 |
0.8447 | Intermediate Similarity | NPC26244 |
0.8447 | Intermediate Similarity | NPC144682 |
0.8447 | Intermediate Similarity | NPC32714 |
0.844 | Intermediate Similarity | NPC174981 |
0.844 | Intermediate Similarity | NPC64586 |
0.8426 | Intermediate Similarity | NPC67250 |
0.8421 | Intermediate Similarity | NPC25648 |
0.8411 | Intermediate Similarity | NPC475580 |
0.8393 | Intermediate Similarity | NPC141003 |
0.8393 | Intermediate Similarity | NPC35344 |
0.8381 | Intermediate Similarity | NPC128723 |
0.8378 | Intermediate Similarity | NPC308689 |
0.8376 | Intermediate Similarity | NPC249340 |
0.8376 | Intermediate Similarity | NPC162935 |
0.8376 | Intermediate Similarity | NPC154696 |
0.8365 | Intermediate Similarity | NPC202986 |
0.8364 | Intermediate Similarity | NPC19808 |
0.8364 | Intermediate Similarity | NPC33728 |
0.8364 | Intermediate Similarity | NPC228343 |
0.8364 | Intermediate Similarity | NPC254833 |
0.8362 | Intermediate Similarity | NPC260832 |
0.8362 | Intermediate Similarity | NPC135467 |
0.835 | Intermediate Similarity | NPC151715 |
0.835 | Intermediate Similarity | NPC27323 |
0.835 | Intermediate Similarity | NPC316301 |
0.835 | Intermediate Similarity | NPC152415 |
0.835 | Intermediate Similarity | NPC289769 |
0.8349 | Intermediate Similarity | NPC66834 |
0.8347 | Intermediate Similarity | NPC96024 |
0.8333 | Intermediate Similarity | NPC257540 |
0.8333 | Intermediate Similarity | NPC474358 |
0.8333 | Intermediate Similarity | NPC141001 |
0.8333 | Intermediate Similarity | NPC47284 |
0.8333 | Intermediate Similarity | NPC247858 |
0.8333 | Intermediate Similarity | NPC137496 |
0.8333 | Intermediate Similarity | NPC99557 |
0.8333 | Intermediate Similarity | NPC154511 |
0.8333 | Intermediate Similarity | NPC239291 |
0.8333 | Intermediate Similarity | NPC45040 |
0.8333 | Intermediate Similarity | NPC219286 |
0.8333 | Intermediate Similarity | NPC474387 |
0.8319 | Intermediate Similarity | NPC224342 |
0.8319 | Intermediate Similarity | NPC12656 |
0.8319 | Intermediate Similarity | NPC471534 |
0.8318 | Intermediate Similarity | NPC108497 |
0.8318 | Intermediate Similarity | NPC269212 |
0.8317 | Intermediate Similarity | NPC242240 |
0.8317 | Intermediate Similarity | NPC318325 |
0.8317 | Intermediate Similarity | NPC258219 |
0.8317 | Intermediate Similarity | NPC123273 |
0.8317 | Intermediate Similarity | NPC70436 |
0.8305 | Intermediate Similarity | NPC11250 |
0.8304 | Intermediate Similarity | NPC228988 |
0.8304 | Intermediate Similarity | NPC286222 |
0.8302 | Intermediate Similarity | NPC174911 |
0.8291 | Intermediate Similarity | NPC100108 |
0.8291 | Intermediate Similarity | NPC277798 |
0.8279 | Intermediate Similarity | NPC276238 |
0.8273 | Intermediate Similarity | NPC61885 |
0.8273 | Intermediate Similarity | NPC63698 |
0.8257 | Intermediate Similarity | NPC248904 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC58865 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 |
---|---|---|---|
0.9159 | High Similarity | NPD7635 | Approved |
0.9048 | High Similarity | NPD2342 | Discontinued |
0.8911 | High Similarity | NPD288 | Approved |
0.8812 | High Similarity | NPD844 | Approved |
0.8738 | High Similarity | NPD3020 | Approved |
0.8614 | High Similarity | NPD845 | Approved |
0.8447 | Intermediate Similarity | NPD2860 | Approved |
0.8447 | Intermediate Similarity | NPD1809 | Phase 2 |
0.8447 | Intermediate Similarity | NPD2859 | Approved |
0.8364 | Intermediate Similarity | NPD3021 | Approved |
0.8364 | Intermediate Similarity | NPD3022 | Approved |
0.835 | Intermediate Similarity | NPD2934 | Approved |
0.835 | Intermediate Similarity | NPD1432 | Clinical (unspecified phase) |
0.835 | Intermediate Similarity | NPD2933 | Approved |
0.8235 | Intermediate Similarity | NPD3600 | Clinical (unspecified phase) |
0.8205 | Intermediate Similarity | NPD2286 | Discontinued |
0.8198 | Intermediate Similarity | NPD4750 | Phase 3 |
0.819 | Intermediate Similarity | NPD3091 | Approved |
0.8158 | Intermediate Similarity | NPD497 | Approved |
0.8131 | Intermediate Similarity | NPD289 | Clinical (unspecified phase) |
0.812 | Intermediate Similarity | NPD4093 | Discontinued |
0.807 | Intermediate Similarity | NPD495 | Approved |
0.807 | Intermediate Similarity | NPD498 | Approved |
0.807 | Intermediate Similarity | NPD496 | Approved |
0.8051 | Intermediate Similarity | NPD3019 | Approved |
0.8051 | Intermediate Similarity | NPD2932 | Approved |
0.8051 | Intermediate Similarity | NPD4059 | Approved |
0.8051 | Intermediate Similarity | NPD1751 | Approved |
0.8036 | Intermediate Similarity | NPD1792 | Phase 2 |
0.8017 | Intermediate Similarity | NPD7325 | Clinical (unspecified phase) |
0.7982 | Intermediate Similarity | NPD5700 | Clinical (unspecified phase) |
0.7917 | Intermediate Similarity | NPD3092 | Approved |
0.7899 | Intermediate Similarity | NPD4626 | Approved |
0.789 | Intermediate Similarity | NPD846 | Approved |
0.789 | Intermediate Similarity | NPD940 | Approved |
0.7881 | Intermediate Similarity | NPD5304 | Approved |
0.7881 | Intermediate Similarity | NPD5303 | Approved |
0.7869 | Intermediate Similarity | NPD1283 | Approved |
0.784 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7822 | Intermediate Similarity | NPD111 | Approved |
0.7815 | Intermediate Similarity | NPD1651 | Approved |
0.7798 | Intermediate Similarity | NPD1242 | Phase 1 |
0.7768 | Intermediate Similarity | NPD1444 | Approved |
0.7768 | Intermediate Similarity | NPD1445 | Approved |
0.775 | Intermediate Similarity | NPD4589 | Approved |
0.775 | Intermediate Similarity | NPD3095 | Discontinued |
0.7661 | Intermediate Similarity | NPD3094 | Phase 2 |
0.7656 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7623 | Intermediate Similarity | NPD1281 | Approved |
0.7623 | Intermediate Similarity | NPD1201 | Approved |
0.7607 | Intermediate Similarity | NPD2234 | Approved |
0.7607 | Intermediate Similarity | NPD2228 | Approved |
0.7607 | Intermediate Similarity | NPD2229 | Approved |
0.76 | Intermediate Similarity | NPD2195 | Approved |
0.76 | Intermediate Similarity | NPD2194 | Approved |
0.7583 | Intermediate Similarity | NPD2226 | Clinical (unspecified phase) |
0.7559 | Intermediate Similarity | NPD5155 | Approved |
0.7559 | Intermediate Similarity | NPD5156 | Approved |
0.754 | Intermediate Similarity | NPD5736 | Approved |
0.754 | Intermediate Similarity | NPD3635 | Approved |
0.754 | Intermediate Similarity | NPD3637 | Approved |
0.754 | Intermediate Similarity | NPD3636 | Approved |
0.7538 | Intermediate Similarity | NPD4097 | Suspended |
0.7521 | Intermediate Similarity | NPD5691 | Approved |
0.75 | Intermediate Similarity | NPD1669 | Approved |
0.748 | Intermediate Similarity | NPD2605 | Approved |
0.748 | Intermediate Similarity | NPD2606 | Approved |
0.748 | Intermediate Similarity | NPD1611 | Approved |
0.7479 | Intermediate Similarity | NPD709 | Approved |
0.7458 | Intermediate Similarity | NPD4869 | Clinical (unspecified phase) |
0.7458 | Intermediate Similarity | NPD1398 | Phase 1 |
0.7436 | Intermediate Similarity | NPD6124 | Clinical (unspecified phase) |
0.7417 | Intermediate Similarity | NPD7340 | Approved |
0.7398 | Intermediate Similarity | NPD3023 | Approved |
0.7398 | Intermediate Similarity | NPD3026 | Approved |
0.7381 | Intermediate Similarity | NPD4339 | Clinical (unspecified phase) |
0.7381 | Intermediate Similarity | NPD1470 | Approved |
0.7377 | Intermediate Similarity | NPD3025 | Approved |
0.7377 | Intermediate Similarity | NPD3024 | Approved |
0.7368 | Intermediate Similarity | NPD5408 | Approved |
0.7368 | Intermediate Similarity | NPD5404 | Approved |
0.7368 | Intermediate Similarity | NPD5405 | Approved |
0.7368 | Intermediate Similarity | NPD5406 | Approved |
0.7345 | Intermediate Similarity | NPD9500 | Approved |
0.7344 | Intermediate Similarity | NPD3595 | Approved |
0.7344 | Intermediate Similarity | NPD3594 | Approved |
0.7333 | Intermediate Similarity | NPD6671 | Approved |
0.7323 | Intermediate Similarity | NPD4624 | Approved |
0.7321 | Intermediate Similarity | NPD3028 | Approved |
0.7311 | Intermediate Similarity | NPD7159 | Clinical (unspecified phase) |
0.7311 | Intermediate Similarity | NPD5283 | Phase 1 |
0.7308 | Intermediate Similarity | NPD6663 | Approved |
0.7302 | Intermediate Similarity | NPD6696 | Suspended |
0.7293 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7266 | Intermediate Similarity | NPD2861 | Phase 2 |
0.725 | Intermediate Similarity | NPD1476 | Clinical (unspecified phase) |
0.7244 | Intermediate Similarity | NPD1164 | Approved |
0.7231 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7222 | Intermediate Similarity | NPD4749 | Approved |
0.7218 | Intermediate Similarity | NPD7718 | Clinical (unspecified phase) |
0.72 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7188 | Intermediate Similarity | NPD6917 | Clinical (unspecified phase) |
0.7168 | Intermediate Similarity | NPD1616 | Discontinued |
0.7154 | Intermediate Similarity | NPD7330 | Discontinued |
0.7153 | Intermediate Similarity | NPD7003 | Approved |
0.7143 | Intermediate Similarity | NPD2232 | Approved |
0.7143 | Intermediate Similarity | NPD228 | Approved |
0.7143 | Intermediate Similarity | NPD2233 | Approved |
0.7143 | Intermediate Similarity | NPD2230 | Approved |
0.7131 | Intermediate Similarity | NPD405 | Clinical (unspecified phase) |
0.713 | Intermediate Similarity | NPD9608 | Approved |
0.713 | Intermediate Similarity | NPD9610 | Approved |
0.7122 | Intermediate Similarity | NPD2420 | Approved |
0.7122 | Intermediate Similarity | NPD2421 | Approved |
0.7122 | Intermediate Similarity | NPD7390 | Discontinued |
0.7121 | Intermediate Similarity | NPD3619 | Clinical (unspecified phase) |
0.7121 | Intermediate Similarity | NPD2979 | Phase 3 |
0.7121 | Intermediate Similarity | NPD3620 | Phase 2 |
0.712 | Intermediate Similarity | NPD1981 | Approved |
0.712 | Intermediate Similarity | NPD1980 | Approved |
0.712 | Intermediate Similarity | NPD1983 | Approved |
0.7107 | Intermediate Similarity | NPD1793 | Approved |
0.7107 | Intermediate Similarity | NPD1791 | Approved |
0.7099 | Intermediate Similarity | NPD2028 | Clinical (unspecified phase) |
0.7099 | Intermediate Similarity | NPD6812 | Clinical (unspecified phase) |
0.7087 | Intermediate Similarity | NPD5327 | Phase 3 |
0.708 | Intermediate Similarity | NPD5698 | Clinical (unspecified phase) |
0.7077 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7071 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7063 | Intermediate Similarity | NPD5350 | Clinical (unspecified phase) |
0.7063 | Intermediate Similarity | NPD5351 | Clinical (unspecified phase) |
0.704 | Intermediate Similarity | NPD5238 | Clinical (unspecified phase) |
0.7037 | Intermediate Similarity | NPD3299 | Clinical (unspecified phase) |
0.7037 | Intermediate Similarity | NPD7743 | Approved |
0.7037 | Intermediate Similarity | NPD7742 | Approved |
0.7 | Intermediate Similarity | NPD7041 | Phase 2 |
0.7 | Intermediate Similarity | NPD7040 | Clinical (unspecified phase) |
0.6992 | Remote Similarity | NPD4140 | Approved |
0.697 | Remote Similarity | NPD6410 | Clinical (unspecified phase) |
0.696 | Remote Similarity | NPD4196 | Clinical (unspecified phase) |
0.696 | Remote Similarity | NPD4235 | Clinical (unspecified phase) |
0.6942 | Remote Similarity | NPD9377 | Approved |
0.6942 | Remote Similarity | NPD9379 | Approved |
0.694 | Remote Similarity | NPD5735 | Approved |
0.6934 | Remote Similarity | NPD4726 | Approved |
0.6934 | Remote Similarity | NPD4721 | Approved |
0.6934 | Remote Similarity | NPD4725 | Approved |
0.6923 | Remote Similarity | NPD6584 | Phase 3 |
0.6912 | Remote Similarity | NPD4108 | Discontinued |
0.6911 | Remote Similarity | NPD6387 | Discontinued |
0.6905 | Remote Similarity | NPD2667 | Approved |
0.6905 | Remote Similarity | NPD2668 | Approved |
0.6889 | Remote Similarity | NPD6353 | Approved |
0.6889 | Remote Similarity | NPD2157 | Approved |
0.6889 | Remote Similarity | NPD4579 | Clinical (unspecified phase) |
0.6884 | Remote Similarity | NPD4257 | Approved |
0.6884 | Remote Similarity | NPD7037 | Approved |
0.6884 | Remote Similarity | NPD4256 | Phase 2 |
0.688 | Remote Similarity | NPD1548 | Phase 1 |
0.6864 | Remote Similarity | NPD968 | Approved |
0.6861 | Remote Similarity | NPD2935 | Discontinued |
0.6861 | Remote Similarity | NPD1632 | Clinical (unspecified phase) |
0.6861 | Remote Similarity | NPD2531 | Phase 2 |
0.6861 | Remote Similarity | NPD2438 | Suspended |
0.685 | Remote Similarity | NPD2688 | Clinical (unspecified phase) |
0.685 | Remote Similarity | NPD3143 | Discontinued |
0.6846 | Remote Similarity | NPD3055 | Approved |
0.6846 | Remote Similarity | NPD3053 | Approved |
0.6842 | Remote Similarity | NPD9273 | Approved |
0.6835 | Remote Similarity | NPD3638 | Discontinued |
0.6833 | Remote Similarity | NPD5451 | Approved |
0.6829 | Remote Similarity | NPD5951 | Approved |
0.6829 | Remote Similarity | NPD475 | Phase 2 |
0.6825 | Remote Similarity | NPD3443 | Approved |
0.6825 | Remote Similarity | NPD1710 | Approved |
0.6825 | Remote Similarity | NPD3445 | Approved |
0.6825 | Remote Similarity | NPD3444 | Approved |
0.6822 | Remote Similarity | NPD4659 | Approved |
0.6818 | Remote Similarity | NPD1529 | Clinical (unspecified phase) |
0.6812 | Remote Similarity | NPD2029 | Clinical (unspecified phase) |
0.6803 | Remote Similarity | NPD1138 | Approved |
0.6791 | Remote Similarity | NPD6407 | Approved |
0.6791 | Remote Similarity | NPD6405 | Approved |
0.6783 | Remote Similarity | NPD6090 | Discontinued |
0.6769 | Remote Similarity | NPD5311 | Approved |
0.6769 | Remote Similarity | NPD5310 | Approved |
0.6767 | Remote Similarity | NPD3027 | Phase 3 |
0.675 | Remote Similarity | NPD2684 | Approved |
0.6744 | Remote Similarity | NPD3070 | Discontinued |
0.6744 | Remote Similarity | NPD1608 | Approved |
0.6742 | Remote Similarity | NPD1530 | Clinical (unspecified phase) |
0.6742 | Remote Similarity | NPD1712 | Approved |
0.6741 | Remote Similarity | NPD2238 | Phase 2 |
0.6739 | Remote Similarity | NPD6099 | Approved |
0.6739 | Remote Similarity | NPD6100 | Approved |
0.6739 | Remote Similarity | NPD4476 | Approved |
0.6739 | Remote Similarity | NPD4477 | Approved |
0.6738 | Remote Similarity | NPD7910 | Clinical (unspecified phase) |
0.6733 | Remote Similarity | NPD9087 | Approved |
0.6726 | Remote Similarity | NPD688 | Clinical (unspecified phase) |
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.