Molecular Weight:   | 436.1 |
Volume:   | 398.488 |
LogP:   | 0.601 |
LogD:   | 0.347 |
LogS:   | -3.781 |
# Rotatable Bonds:   | 4 |
TPSA:   | 179.28 |
# H-Bond Aceptor:   | 11 |
# H-Bond Donor:   | 6 |
# Rings:   | 4 |
# Heavy Atoms:   | 11 |
QED Drug-Likeness Score:   | 0.292 |
Synthetic Accessibility Score:   | 3.97 |
Fsp3:   | 0.35 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -6.225 |
MDCK Permeability:   | 1.9171187886968255e-05 |
Pgp-inhibitor:   | 0.01 |
Pgp-substrate:   | 0.84 |
Human Intestinal Absorption (HIA):   | 0.685 |
20% Bioavailability (F20%):   | 0.006 |
30% Bioavailability (F30%):   | 0.969 |
Blood-Brain-Barrier Penetration (BBB):   | 0.043 |
Plasma Protein Binding (PPB):   | 78.55390167236328% |
Volume Distribution (VD):   | 0.972 |
Pgp-substrate:   | 17.667064666748047% |
CYP1A2-inhibitor:   | 0.302 |
CYP1A2-substrate:   | 0.324 |
CYP2C19-inhibitor:   | 0.021 |
CYP2C19-substrate:   | 0.079 |
CYP2C9-inhibitor:   | 0.037 |
CYP2C9-substrate:   | 0.636 |
CYP2D6-inhibitor:   | 0.14 |
CYP2D6-substrate:   | 0.213 |
CYP3A4-inhibitor:   | 0.039 |
CYP3A4-substrate:   | 0.018 |
Clearance (CL):   | 3.118 |
Half-life (T1/2):   | 0.809 |
hERG Blockers:   | 0.023 |
Human Hepatotoxicity (H-HT):   | 0.142 |
Drug-inuced Liver Injury (DILI):   | 0.975 |
AMES Toxicity:   | 0.818 |
Rat Oral Acute Toxicity:   | 0.02 |
Maximum Recommended Daily Dose:   | 0.006 |
Skin Sensitization:   | 0.353 |
Carcinogencity:   | 0.091 |
Eye Corrosion:   | 0.004 |
Eye Irritation:   | 0.161 |
Respiratory Toxicity:   | 0.035 |
Natural Product ID:   | NPC21190 |
Common Name*:   | Swertianolin |
IUPAC Name:   | 1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
Synonyms:   | swertianolin |
Standard InCHIKey:   | XMVBNLMKPMPWAX-DIKOWXHZSA-N |
Standard InCHI:   | InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1 |
SMILES:   | OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL468396 |
PubChem CID:   |
5281662 |
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 |
---|---|---|---|---|---|---|---|---|
NPO9389 | Swertia bimaculata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1002/cbdv.200490123] |
NPO23023 | Swertia pubescens | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1002/cbdv.200490123] |
NPO14238 | Swertia punicea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1002/cbdv.200490123] |
NPO14535 | Swertia fasciculata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1002/cbdv.200490123] |
NPO26491 | Swertia nervosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1002/cbdv.200490123] |
NPO20502 | Swertia cincta | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1002/cbdv.200490123] |
NPO22457 | Swertia calycina | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1002/cbdv.200490123] |
NPO19705 | Gentianella campestris | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1002/hlca.19750580731] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/BF02675902] |
NPO2355 | Swertia macrosperma | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/0031-9422(89)80400-5] |
NPO15376 | Gentiana ramosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)89285-7] |
NPO22601 | Gentiana germanica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)89285-7] |
NPO9389 | Swertia bimaculata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)98635-7] |
NPO15592 | Swertia punctata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(02)00231-5] |
NPO30223 | Swertia chirata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0040-4039(00)72792-4] |
NPO30223 | Swertia chirata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0040-4039(00)95355-3] |
NPO14238 | Swertia punicea | Species | Gentianaceae | Eukaryota | n.a. | whole plant | n.a. | DOI[10.1021/jo00025a032] |
NPO14238 | Swertia punicea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1021/np50072a022] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1055/s-2008-1074888] |
NPO30223 | Swertia chirata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1248/cpb.30.4088] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1248/cpb.30.4088] |
NPO26420 | Swertia perennis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[1002/hlca.19760590517] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10353265] |
NPO21926 | Pseudomonas aeruginosa | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[10556916] |
NPO403 | Gentiana lutea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10705751] |
NPO19369 | Bacillus thuringiensis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[11087590] |
NPO2743 | Swertia purpurascens | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1133711] |
NPO28502 | Rhabdastrella globostellata | Species | Ancorinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11858759] |
NPO15592 | Swertia punctata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12377236] |
NPO403 | Gentiana lutea | Species | Gentianaceae | Eukaryota | n.a. | seed | n.a. |
PMID[12822897] |
NPO19705 | Gentianella campestris | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15490334] |
NPO28502 | Rhabdastrella globostellata | Species | Ancorinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16499318] |
NPO28502 | Rhabdastrella globostellata | Species | Ancorinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16562838] |
NPO28502 | Rhabdastrella globostellata | Species | Ancorinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17524651] |
NPO403 | Gentiana lutea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18064621] |
NPO403 | Gentiana lutea | Species | Gentianaceae | Eukaryota | n.a. | root | n.a. |
PMID[18064621] |
NPO26770 | Pteris multifida | Species | Pteridaceae | Eukaryota | Whole plant | n.a. | n.a. |
PMID[18181575] |
NPO32688 | gentianella amarella ssp. acuta | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18336006] |
NPO21926 | Pseudomonas aeruginosa | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[19406895] |
NPO3494 | Swietenia mahagoni | Species | Meliaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[19902967] |
NPO21926 | Pseudomonas aeruginosa | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[19917748] |
NPO28502 | Rhabdastrella globostellata | Species | Ancorinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20627740] |
NPO14238 | Swertia punicea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20677781] |
NPO28502 | Rhabdastrella globostellata | Species | Ancorinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20718449] |
NPO21926 | Pseudomonas aeruginosa | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[20932054] |
NPO2355 | Swertia macrosperma | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2239318] |
NPO14077 | Chamaecyparis lawsoniana | Species | Cupressaceae | Eukaryota | n.a. | stem | n.a. |
PMID[23157017] |
NPO14077 | Chamaecyparis lawsoniana | Species | Cupressaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[23157017] |
NPO9824 | Swertia kouitchensis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23805995] |
NPO403 | Gentiana lutea | Species | Gentianaceae | Eukaryota | n.a. | root | n.a. |
PMID[24257774] |
NPO11601 | Chandonanthus hirtellus | Species | Anastrophyllaceae | Eukaryota | n.a. | Chinese liverworts | n.a. |
PMID[24491225] |
NPO21926 | Pseudomonas aeruginosa | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[25043228] |
NPO21926 | Pseudomonas aeruginosa | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[25960261] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26996316] |
NPO13626 | Aconitum karakolicum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Europe PMC[305622] |
NPO21926 | Pseudomonas aeruginosa | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[32603106] |
NPO26491 | Swertia nervosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[4472648] |
NPO2743 | Swertia purpurascens | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[4527698] |
NPO30223 | Swertia chirata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[4712626] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[5583807] |
NPO21926 | Pseudomonas aeruginosa | Species | Pseudomonadaceae | Bacteria | n.a. | Antarctic | n.a. |
PMID[8882433] |
NPO26420 | Swertia perennis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[931752] |
NPO19705 | Gentianella campestris | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO26491 | Swertia nervosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO23835 | Swertia angustifolia | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO30223 | Swertia chirata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO15376 | Gentiana ramosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO2743 | Swertia purpurascens | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22601 | Gentiana germanica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9824 | Swertia kouitchensis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8844 | Stillingia sylvatica | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO403 | Gentiana lutea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13626 | Aconitum karakolicum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26770 | Pteris multifida | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22457 | Swertia calycina | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23835 | Swertia angustifolia | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26420 | Swertia perennis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14238 | Swertia punicea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2756 | Emerita analoga | Species | Hippidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26491 | Swertia nervosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23023 | Swertia pubescens | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20502 | Swertia cincta | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2355 | Swertia macrosperma | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15376 | Gentiana ramosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30223 | Swertia chirata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28996 | Caloglossa leprieurii | Species | Delesseriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14535 | Swertia fasciculata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO403 | Gentiana lutea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26491 | Swertia nervosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2756 | Emerita analoga | Species | Hippidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22457 | Swertia calycina | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15094 | Coriaria myrtifolia | Species | Coriariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9824 | Swertia kouitchensis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13626 | Aconitum karakolicum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2355 | Swertia macrosperma | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28996 | Caloglossa leprieurii | Species | Delesseriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2743 | Swertia purpurascens | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20502 | Swertia cincta | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14238 | Swertia punicea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14535 | Swertia fasciculata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23023 | Swertia pubescens | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26420 | Swertia perennis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19705 | Gentianella campestris | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26770 | Pteris multifida | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22601 | Gentiana germanica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23835 | Swertia angustifolia | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15376 | Gentiana ramosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8844 | Stillingia sylvatica | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26420 | Swertia perennis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2355 | Swertia macrosperma | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22457 | Swertia calycina | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13626 | Aconitum karakolicum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO403 | Gentiana lutea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23835 | Swertia angustifolia | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14238 | Swertia punicea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30223 | Swertia chirata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO403 | Gentiana lutea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO2312 | Encephalosphaera lasiandra | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14630 | Boronia ramosa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7994 | Derris laxiflora | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14940 | Cedronella cana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15306 | Smilax japonica | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16479 | Tigridia pavonia | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7868 | Xeromphis obovata | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15818 | Lycianthes marlipoensis | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2355 | Swertia macrosperma | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20502 | Swertia cincta | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28502 | Rhabdastrella globostellata | Species | Ancorinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29129 | Rhodiola heterodonta | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15094 | Coriaria myrtifolia | Species | Coriariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11567 | Picradeniopsis absinthifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13626 | Aconitum karakolicum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27787 | Pseudocentrotus depressus | Species | Echinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26420 | Swertia perennis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15801 | Hunteria umbellata | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15592 | Swertia punctata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13236 | Viguiera multiflora | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15726 | Rudbeckia subtomentosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19369 | Bacillus thuringiensis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8844 | Stillingia sylvatica | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9389 | Swertia bimaculata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13329 | Tephrosia polystachyoides | Species | Geometridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26770 | Pteris multifida | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3494 | Swietenia mahagoni | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9155 | Kageneckia angustifolia | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8866 | Papaver atlanticum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1890 | Lidbeckia pectinata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13360 | Passiflora racemosa | Species | Passifloraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23835 | Swertia angustifolia | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12517 | Tylophora cordifolia | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22457 | Swertia calycina | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21926 | Pseudomonas aeruginosa | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23442 | Cachonina hallii | Species | Heterocapsaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28996 | Caloglossa leprieurii | Species | Delesseriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14238 | Swertia punicea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2756 | Emerita analoga | Species | Hippidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO403 | Gentiana lutea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8611 | Cornutia grandifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22601 | Gentiana germanica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12294 | Kydia calycina | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15376 | Gentiana ramosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19705 | Gentianella campestris | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14077 | Chamaecyparis lawsoniana | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16170 | Xerula longipes | Species | Physalacriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7056 | Pedinophyllum interruptum | Species | Plagiochilaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2743 | Swertia purpurascens | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10624 | Solidago wrightii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11601 | Chandonanthus hirtellus | Species | Anastrophyllaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT204 | Individual Protein | Acetylcholinesterase | Homo sapiens | Inhibition | = | 9.8 | % | PMID[575311] |
NPT261 | Individual Protein | Monoamine oxidase A | Homo sapiens | Inhibition | = | 43.8 | % | PMID[575311] |
NPT582 | Individual Protein | Monoamine oxidase B | Homo sapiens | Inhibition | = | 93.6 | % | PMID[575311] |
NPT2 | Others | Unspecified | IC50 | = | 126000.0 | nM | PMID[575312] |
☑ 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 NPC21190 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 | NPC22195 |
1.0 | High Similarity | NPC183357 |
0.9937 | High Similarity | NPC112755 |
0.9937 | High Similarity | NPC471457 |
0.9937 | High Similarity | NPC472381 |
0.9937 | High Similarity | NPC210042 |
0.9937 | High Similarity | NPC170675 |
0.9937 | High Similarity | NPC472383 |
0.9937 | High Similarity | NPC95855 |
0.9876 | High Similarity | NPC236191 |
0.9876 | High Similarity | NPC239549 |
0.9876 | High Similarity | NPC51774 |
0.9875 | High Similarity | NPC44558 |
0.9875 | High Similarity | NPC471416 |
0.9875 | High Similarity | NPC474434 |
0.9875 | High Similarity | NPC34287 |
0.9874 | High Similarity | NPC93099 |
0.9814 | High Similarity | NPC301683 |
0.9814 | High Similarity | NPC267254 |
0.9814 | High Similarity | NPC48773 |
0.9814 | High Similarity | NPC205076 |
0.9814 | High Similarity | NPC472386 |
0.9814 | High Similarity | NPC307518 |
0.9812 | High Similarity | NPC201292 |
0.9812 | High Similarity | NPC229687 |
0.9812 | High Similarity | NPC469931 |
0.9812 | High Similarity | NPC45638 |
0.9812 | High Similarity | NPC475942 |
0.9812 | High Similarity | NPC183036 |
0.9812 | High Similarity | NPC93337 |
0.9812 | High Similarity | NPC58053 |
0.9812 | High Similarity | NPC186807 |
0.9812 | High Similarity | NPC105025 |
0.9812 | High Similarity | NPC226294 |
0.9811 | High Similarity | NPC5778 |
0.9811 | High Similarity | NPC236934 |
0.9753 | High Similarity | NPC204693 |
0.9752 | High Similarity | NPC105511 |
0.9752 | High Similarity | NPC224462 |
0.975 | High Similarity | NPC45618 |
0.975 | High Similarity | NPC58716 |
0.975 | High Similarity | NPC45400 |
0.975 | High Similarity | NPC146792 |
0.9693 | High Similarity | NPC102028 |
0.9693 | High Similarity | NPC142996 |
0.9691 | High Similarity | NPC3583 |
0.9691 | High Similarity | NPC476405 |
0.9691 | High Similarity | NPC156977 |
0.9691 | High Similarity | NPC172807 |
0.9691 | High Similarity | NPC211594 |
0.9691 | High Similarity | NPC117260 |
0.9691 | High Similarity | NPC254540 |
0.9691 | High Similarity | NPC259152 |
0.9688 | High Similarity | NPC99957 |
0.9688 | High Similarity | NPC181616 |
0.9686 | High Similarity | NPC29830 |
0.9634 | High Similarity | NPC472384 |
0.9634 | High Similarity | NPC268533 |
0.9634 | High Similarity | NPC472382 |
0.9634 | High Similarity | NPC472380 |
0.9634 | High Similarity | NPC169733 |
0.9632 | High Similarity | NPC21666 |
0.9632 | High Similarity | NPC42773 |
0.9632 | High Similarity | NPC169977 |
0.9632 | High Similarity | NPC45522 |
0.9632 | High Similarity | NPC24043 |
0.9632 | High Similarity | NPC101026 |
0.963 | High Similarity | NPC84265 |
0.963 | High Similarity | NPC245014 |
0.963 | High Similarity | NPC44328 |
0.963 | High Similarity | NPC231194 |
0.963 | High Similarity | NPC105095 |
0.963 | High Similarity | NPC79056 |
0.963 | High Similarity | NPC293004 |
0.963 | High Similarity | NPC177731 |
0.963 | High Similarity | NPC51326 |
0.963 | High Similarity | NPC282987 |
0.9627 | High Similarity | NPC229729 |
0.9627 | High Similarity | NPC135345 |
0.9627 | High Similarity | NPC477502 |
0.9625 | High Similarity | NPC311830 |
0.9625 | High Similarity | NPC165720 |
0.9625 | High Similarity | NPC22832 |
0.9623 | High Similarity | NPC300537 |
0.9623 | High Similarity | NPC127782 |
0.9576 | High Similarity | NPC476623 |
0.9576 | High Similarity | NPC476621 |
0.9576 | High Similarity | NPC476620 |
0.9576 | High Similarity | NPC472387 |
0.9576 | High Similarity | NPC476618 |
0.9576 | High Similarity | NPC476619 |
0.9576 | High Similarity | NPC476622 |
0.9576 | High Similarity | NPC168584 |
0.9573 | High Similarity | NPC472607 |
0.9573 | High Similarity | NPC477848 |
0.9571 | High Similarity | NPC261254 |
0.9571 | High Similarity | NPC475155 |
0.9571 | High Similarity | NPC256760 |
0.9568 | High Similarity | NPC209296 |
0.9568 | High Similarity | NPC52382 |
0.9568 | High Similarity | NPC43587 |
0.9568 | High Similarity | NPC270578 |
0.9568 | High Similarity | NPC195257 |
0.9568 | High Similarity | NPC293629 |
0.9565 | High Similarity | NPC115674 |
0.9565 | High Similarity | NPC210073 |
0.9563 | High Similarity | NPC222936 |
0.9563 | High Similarity | NPC94777 |
0.9563 | High Similarity | NPC243930 |
0.9563 | High Similarity | NPC88023 |
0.9563 | High Similarity | NPC284960 |
0.9563 | High Similarity | NPC309025 |
0.9563 | High Similarity | NPC127415 |
0.9563 | High Similarity | NPC191306 |
0.9563 | High Similarity | NPC19709 |
0.9563 | High Similarity | NPC88043 |
0.9563 | High Similarity | NPC270335 |
0.9518 | High Similarity | NPC126784 |
0.9518 | High Similarity | NPC470443 |
0.9518 | High Similarity | NPC473571 |
0.9518 | High Similarity | NPC470444 |
0.9518 | High Similarity | NPC110941 |
0.9518 | High Similarity | NPC241423 |
0.9518 | High Similarity | NPC473682 |
0.9515 | High Similarity | NPC198324 |
0.9515 | High Similarity | NPC65563 |
0.9515 | High Similarity | NPC472385 |
0.9515 | High Similarity | NPC233994 |
0.9515 | High Similarity | NPC211532 |
0.9515 | High Similarity | NPC8573 |
0.9515 | High Similarity | NPC470949 |
0.9512 | High Similarity | NPC208668 |
0.9509 | High Similarity | NPC150767 |
0.9509 | High Similarity | NPC52353 |
0.9509 | High Similarity | NPC194483 |
0.9509 | High Similarity | NPC78734 |
0.9509 | High Similarity | NPC212748 |
0.9506 | High Similarity | NPC160156 |
0.9506 | High Similarity | NPC92565 |
0.9506 | High Similarity | NPC116745 |
0.95 | High Similarity | NPC77660 |
0.95 | High Similarity | NPC189142 |
0.95 | High Similarity | NPC473043 |
0.9464 | High Similarity | NPC148710 |
0.9461 | High Similarity | NPC473071 |
0.9461 | High Similarity | NPC473073 |
0.9455 | High Similarity | NPC264735 |
0.9455 | High Similarity | NPC135277 |
0.9455 | High Similarity | NPC49344 |
0.9455 | High Similarity | NPC101191 |
0.9455 | High Similarity | NPC210094 |
0.9455 | High Similarity | NPC108202 |
0.9455 | High Similarity | NPC237435 |
0.9455 | High Similarity | NPC115760 |
0.9455 | High Similarity | NPC43211 |
0.9451 | High Similarity | NPC235575 |
0.9448 | High Similarity | NPC203050 |
0.9448 | High Similarity | NPC219904 |
0.9448 | High Similarity | NPC471287 |
0.9448 | High Similarity | NPC61791 |
0.9448 | High Similarity | NPC225434 |
0.9448 | High Similarity | NPC223747 |
0.9448 | High Similarity | NPC105283 |
0.9448 | High Similarity | NPC86008 |
0.9448 | High Similarity | NPC120099 |
0.9444 | High Similarity | NPC8856 |
0.9444 | High Similarity | NPC21100 |
0.9444 | High Similarity | NPC70441 |
0.9444 | High Similarity | NPC197285 |
0.9441 | High Similarity | NPC470178 |
0.9441 | High Similarity | NPC168822 |
0.9437 | High Similarity | NPC182045 |
0.9405 | High Similarity | NPC470446 |
0.9405 | High Similarity | NPC470449 |
0.9405 | High Similarity | NPC470447 |
0.9405 | High Similarity | NPC473072 |
0.9405 | High Similarity | NPC470445 |
0.9398 | High Similarity | NPC257714 |
0.9398 | High Similarity | NPC472991 |
0.9398 | High Similarity | NPC472992 |
0.9394 | High Similarity | NPC4390 |
0.9394 | High Similarity | NPC172033 |
0.9394 | High Similarity | NPC175230 |
0.9394 | High Similarity | NPC88560 |
0.939 | High Similarity | NPC95866 |
0.939 | High Similarity | NPC204937 |
0.939 | High Similarity | NPC285197 |
0.939 | High Similarity | NPC218488 |
0.939 | High Similarity | NPC149011 |
0.939 | High Similarity | NPC67105 |
0.939 | High Similarity | NPC206123 |
0.9387 | High Similarity | NPC173637 |
0.9387 | High Similarity | NPC84362 |
0.9387 | High Similarity | NPC471288 |
0.9387 | High Similarity | NPC226304 |
0.9387 | High Similarity | NPC14662 |
0.9387 | High Similarity | NPC325555 |
0.9387 | High Similarity | NPC223424 |
0.9387 | High Similarity | NPC42892 |
0.9387 | High Similarity | NPC127546 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC21190 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 |
---|---|---|---|
0.963 | High Similarity | NPD7074 | Phase 3 |
0.9568 | High Similarity | NPD7054 | Approved |
0.9509 | High Similarity | NPD7472 | Approved |
0.9455 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.9387 | High Similarity | NPD3818 | Discontinued |
0.9333 | High Similarity | NPD6797 | Phase 2 |
0.9277 | High Similarity | NPD7251 | Discontinued |
0.9222 | High Similarity | NPD7808 | Phase 3 |
0.9146 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.9146 | High Similarity | NPD6166 | Phase 2 |
0.9146 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.913 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.9119 | High Similarity | NPD1934 | Approved |
0.9062 | High Similarity | NPD2801 | Approved |
0.8944 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8869 | High Similarity | NPD7804 | Clinical (unspecified phase) |
0.872 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8675 | High Similarity | NPD5494 | Approved |
0.8606 | High Similarity | NPD3882 | Suspended |
0.8545 | High Similarity | NPD3817 | Phase 2 |
0.8528 | High Similarity | NPD4380 | Phase 2 |
0.85 | High Similarity | NPD1511 | Approved |
0.8497 | Intermediate Similarity | NPD6559 | Discontinued |
0.8439 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8395 | Intermediate Similarity | NPD1512 | Approved |
0.8333 | Intermediate Similarity | NPD7075 | Discontinued |
0.8324 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8323 | Intermediate Similarity | NPD5402 | Approved |
0.8293 | Intermediate Similarity | NPD1653 | Approved |
0.8263 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8239 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.8239 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8187 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8177 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.8161 | Intermediate Similarity | NPD7228 | Approved |
0.8155 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.814 | Intermediate Similarity | NPD6232 | Discontinued |
0.811 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.8107 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8103 | Intermediate Similarity | NPD7473 | Discontinued |
0.8095 | Intermediate Similarity | NPD6801 | Discontinued |
0.8081 | Intermediate Similarity | NPD6959 | Discontinued |
0.8066 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.8047 | Intermediate Similarity | NPD7819 | Suspended |
0.8036 | Intermediate Similarity | NPD7411 | Suspended |
0.8012 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7989 | Intermediate Similarity | NPD8313 | Approved |
0.7989 | Intermediate Similarity | NPD8312 | Approved |
0.7978 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7977 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7965 | Intermediate Similarity | NPD6234 | Discontinued |
0.7955 | Intermediate Similarity | NPD3751 | Discontinued |
0.795 | Intermediate Similarity | NPD2796 | Approved |
0.7939 | Intermediate Similarity | NPD6799 | Approved |
0.7931 | Intermediate Similarity | NPD3787 | Discontinued |
0.7904 | Intermediate Similarity | NPD5403 | Approved |
0.7901 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7892 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.7888 | Intermediate Similarity | NPD1510 | Phase 2 |
0.7882 | Intermediate Similarity | NPD37 | Approved |
0.7872 | Intermediate Similarity | NPD6778 | Approved |
0.7872 | Intermediate Similarity | NPD6781 | Approved |
0.7872 | Intermediate Similarity | NPD6776 | Approved |
0.7872 | Intermediate Similarity | NPD6782 | Approved |
0.7872 | Intermediate Similarity | NPD6779 | Approved |
0.7872 | Intermediate Similarity | NPD6780 | Approved |
0.7872 | Intermediate Similarity | NPD6777 | Approved |
0.7862 | Intermediate Similarity | NPD1613 | Approved |
0.7862 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7849 | Intermediate Similarity | NPD4965 | Approved |
0.7849 | Intermediate Similarity | NPD4966 | Approved |
0.7849 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7791 | Intermediate Similarity | NPD7266 | Discontinued |
0.7784 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7784 | Intermediate Similarity | NPD5401 | Approved |
0.7771 | Intermediate Similarity | NPD1247 | Approved |
0.7765 | Intermediate Similarity | NPD6599 | Discontinued |
0.775 | Intermediate Similarity | NPD1240 | Approved |
0.775 | Intermediate Similarity | NPD943 | Approved |
0.7749 | Intermediate Similarity | NPD7435 | Discontinued |
0.7749 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7749 | Intermediate Similarity | NPD7697 | Approved |
0.7749 | Intermediate Similarity | NPD7698 | Approved |
0.7744 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7744 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.774 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7732 | Intermediate Similarity | NPD8151 | Discontinued |
0.7725 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7684 | Intermediate Similarity | NPD3926 | Phase 2 |
0.768 | Intermediate Similarity | NPD7240 | Approved |
0.768 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7673 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7654 | Intermediate Similarity | NPD1607 | Approved |
0.7651 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.763 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7629 | Intermediate Similarity | NPD7584 | Approved |
0.7622 | Intermediate Similarity | NPD2935 | Discontinued |
0.7617 | Intermediate Similarity | NPD7871 | Phase 2 |
0.7617 | Intermediate Similarity | NPD7870 | Phase 2 |
0.761 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7606 | Intermediate Similarity | NPD6534 | Approved |
0.7606 | Intermediate Similarity | NPD6535 | Approved |
0.7605 | Intermediate Similarity | NPD6190 | Approved |
0.7604 | Intermediate Similarity | NPD6823 | Phase 2 |
0.76 | Intermediate Similarity | NPD3749 | Approved |
0.7593 | Intermediate Similarity | NPD230 | Phase 1 |
0.7593 | Intermediate Similarity | NPD1933 | Approved |
0.7579 | Intermediate Similarity | NPD7700 | Phase 2 |
0.7579 | Intermediate Similarity | NPD7699 | Phase 2 |
0.7557 | Intermediate Similarity | NPD919 | Approved |
0.7547 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7545 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7545 | Intermediate Similarity | NPD3750 | Approved |
0.7543 | Intermediate Similarity | NPD7768 | Phase 2 |
0.753 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7513 | Intermediate Similarity | NPD7874 | Approved |
0.7513 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7485 | Intermediate Similarity | NPD447 | Suspended |
0.7475 | Intermediate Similarity | NPD7801 | Approved |
0.7471 | Intermediate Similarity | NPD2532 | Approved |
0.7471 | Intermediate Similarity | NPD2533 | Approved |
0.7471 | Intermediate Similarity | NPD2534 | Approved |
0.741 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7409 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7407 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7381 | Intermediate Similarity | NPD2800 | Approved |
0.7381 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7368 | Intermediate Similarity | NPD6214 | Clinical (unspecified phase) |
0.7368 | Intermediate Similarity | NPD6213 | Phase 3 |
0.7368 | Intermediate Similarity | NPD6212 | Phase 3 |
0.7358 | Intermediate Similarity | NPD7237 | Clinical (unspecified phase) |
0.7337 | Intermediate Similarity | NPD5953 | Discontinued |
0.7299 | Intermediate Similarity | NPD3226 | Approved |
0.7296 | Intermediate Similarity | NPD7680 | Approved |
0.7287 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7287 | Intermediate Similarity | NPD8150 | Discontinued |
0.7283 | Intermediate Similarity | NPD920 | Approved |
0.7278 | Intermediate Similarity | NPD6674 | Discontinued |
0.7273 | Intermediate Similarity | NPD6844 | Discontinued |
0.7267 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7259 | Intermediate Similarity | NPD8320 | Phase 1 |
0.7259 | Intermediate Similarity | NPD8319 | Approved |
0.7254 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7246 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7246 | Intermediate Similarity | NPD3748 | Approved |
0.7236 | Intermediate Similarity | NPD7585 | Approved |
0.7228 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7222 | Intermediate Similarity | NPD9494 | Approved |
0.7202 | Intermediate Similarity | NPD6100 | Approved |
0.7202 | Intermediate Similarity | NPD6099 | Approved |
0.72 | Intermediate Similarity | NPD7458 | Discontinued |
0.7186 | Intermediate Similarity | NPD7583 | Approved |
0.7178 | Intermediate Similarity | NPD4908 | Phase 1 |
0.717 | Intermediate Similarity | NPD1091 | Approved |
0.7168 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7166 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.716 | Intermediate Similarity | NPD2346 | Discontinued |
0.716 | Intermediate Similarity | NPD2344 | Approved |
0.715 | Intermediate Similarity | NPD4360 | Phase 2 |
0.715 | Intermediate Similarity | NPD4363 | Phase 3 |
0.715 | Intermediate Similarity | NPD8155 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD2799 | Discontinued |
0.7143 | Intermediate Similarity | NPD7033 | Discontinued |
0.7126 | Intermediate Similarity | NPD6651 | Approved |
0.711 | Intermediate Similarity | NPD7390 | Discontinued |
0.7104 | Intermediate Similarity | NPD5242 | Approved |
0.7095 | Intermediate Similarity | NPD5353 | Approved |
0.7091 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7091 | Intermediate Similarity | NPD2313 | Discontinued |
0.7081 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7081 | Intermediate Similarity | NPD5619 | Clinical (unspecified phase) |
0.7076 | Intermediate Similarity | NPD1243 | Approved |
0.7073 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7071 | Intermediate Similarity | NPD5005 | Approved |
0.7071 | Intermediate Similarity | NPD5006 | Approved |
0.7069 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7063 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7055 | Intermediate Similarity | NPD2798 | Approved |
0.7052 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.705 | Intermediate Similarity | NPD7211 | Clinical (unspecified phase) |
0.7049 | Intermediate Similarity | NPD5710 | Approved |
0.7049 | Intermediate Similarity | NPD5711 | Approved |
0.7048 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7041 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7035 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7022 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7012 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7006 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD7090 | Clinical (unspecified phase) |
0.6995 | Remote Similarity | NPD8127 | Discontinued |
0.6994 | Remote Similarity | NPD1203 | Approved |
0.6994 | Remote Similarity | NPD2309 | Approved |
0.6988 | Remote Similarity | NPD6798 | Discontinued |
0.6984 | Remote Similarity | NPD7549 | Discontinued |
0.6981 | Remote Similarity | NPD8059 | Phase 3 |
0.6981 | Remote Similarity | NPD8058 | Clinical (unspecified phase) |
0.6979 | Remote Similarity | NPD6842 | Approved |
0.6979 | Remote Similarity | NPD6841 | Approved |
0.6979 | Remote Similarity | NPD6843 | Phase 3 |
0.6977 | Remote Similarity | NPD1652 | Phase 2 |
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.