Molecular Weight:   | 480.31 |
Volume:   | 497.581 |
LogP:   | 1.252 |
LogD:   | 0.07 |
LogS:   | -3.198 |
# Rotatable Bonds:   | 5 |
TPSA:   | 138.45 |
# H-Bond Aceptor:   | 7 |
# H-Bond Donor:   | 6 |
# Rings:   | 4 |
# Heavy Atoms:   | 7 |
QED Drug-Likeness Score:   | 0.331 |
Synthetic Accessibility Score:   | 5.338 |
Fsp3:   | 0.889 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.975 |
MDCK Permeability:   | 6.262155238800915e-06 |
Pgp-inhibitor:   | 0.006 |
Pgp-substrate:   | 0.856 |
Human Intestinal Absorption (HIA):   | 0.119 |
20% Bioavailability (F20%):   | 0.715 |
30% Bioavailability (F30%):   | 0.055 |
Blood-Brain-Barrier Penetration (BBB):   | 0.309 |
Plasma Protein Binding (PPB):   | 59.01949691772461% |
Volume Distribution (VD):   | 0.706 |
Pgp-substrate:   | 22.640533447265625% |
CYP1A2-inhibitor:   | 0.002 |
CYP1A2-substrate:   | 0.245 |
CYP2C19-inhibitor:   | 0.006 |
CYP2C19-substrate:   | 0.721 |
CYP2C9-inhibitor:   | 0.013 |
CYP2C9-substrate:   | 0.163 |
CYP2D6-inhibitor:   | 0.001 |
CYP2D6-substrate:   | 0.044 |
CYP3A4-inhibitor:   | 0.121 |
CYP3A4-substrate:   | 0.436 |
Clearance (CL):   | 2.636 |
Half-life (T1/2):   | 0.512 |
hERG Blockers:   | 0.064 |
Human Hepatotoxicity (H-HT):   | 0.287 |
Drug-inuced Liver Injury (DILI):   | 0.041 |
AMES Toxicity:   | 0.118 |
Rat Oral Acute Toxicity:   | 0.454 |
Maximum Recommended Daily Dose:   | 0.937 |
Skin Sensitization:   | 0.355 |
Carcinogencity:   | 0.041 |
Eye Corrosion:   | 0.005 |
Eye Irritation:   | 0.049 |
Respiratory Toxicity:   | 0.954 |
Natural Product ID:   | NPC97202 |
Common Name*:   | (2S,3R,5R,10R,13R,14S)-2,3,14-Trihydroxy-10,13-Dimethyl-17-[(2R,3R)-2,3,6-Trihydroxy-6-Methylheptan-2-Yl]-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-6-One |
IUPAC Name:   | (2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
Synonyms:   | |
Standard InCHIKey:   | NKDFYOWSKOHCCO-JWWMQFFDSA-N |
Standard InCHI:   | InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21?,22+,24+,25+,26+,27+/m0/s1 |
SMILES:   | CC(C)(CC[C@H]([C@@](C)(C1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)C3CC[C@]12C)O)O)O)O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL1707235 |
PubChem CID:   |
44143979 |
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 |
---|---|---|---|---|---|---|---|---|
NPO8680 | Polypodium niponicum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)80275-7] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | flowering whole plant | n.a. | n.a. |
PMID[10425119] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11430011] |
NPO24820 | Taxus cuspidata | Species | Taxaceae | Eukaryota | n.a. | Japan | n.a. |
PMID[14987066] |
NPO24820 | Taxus cuspidata | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15844936] |
NPO24820 | Taxus cuspidata | Species | Taxaceae | Eukaryota | n.a. | Japan | n.a. |
PMID[15974623] |
NPO24820 | Taxus cuspidata | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15974623] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18071251] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | faeces | n.a. |
PMID[18323202] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20815207] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[21319773] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21319773] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | bark | n.a. |
PMID[21319773] |
NPO9680 | Ajuga ciliata | Species | Lamiaceae | Eukaryota | whole plants | Zhejiang Province, China | 2008-AUG |
PMID[21682262] |
NPO9680 | Ajuga ciliata | Species | Lamiaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[21682262] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[22207282] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[23806866] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | root bark | University of Veterinary and Pharmaceutical Sciences Brno (UVPS Brno), Brno, Czech Republic | 2011-APR |
PMID[24901948] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | Konya, Turkey | 2007-APR |
PMID[24901948] |
NPO29798 | Podocarpus imbricatus | Species | Podocarpaceae | Eukaryota | twigs and leaves | n.a. | n.a. |
PMID[24953598] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | rhizomes | Liaoning province, China | 2011-SEP |
PMID[25927664] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | leaves | Chungbuk, Korea | n.a. |
PMID[25935644] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[25981820] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | latex | n.a. |
PMID[27294120] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | Root barks | n.a. | n.a. |
PMID[3097265] |
NPO9740 | Dacrycarpus imbricatus | Species | Podocarpaceae | Eukaryota | Twigs | n.a. | n.a. |
PMID[32786878] |
NPO16818 | Trillium tschonoskii | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32870000] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9748375] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO24820 | Taxus cuspidata | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28696 | Rhaponticum uniflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29798 | Podocarpus imbricatus | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29970 | Blechnum minus | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20787 | Achyranthes aspera | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8680 | Polypodium niponicum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13426 | Lemmaphyllum microphyllum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20787.1 | Achyranthes aspera var. indica | Varieties | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO31506 | Lychnis fulgens | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9680 | Ajuga ciliata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20080 | Lepisorus thunbergianus | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12993 | Polypodium vulgare | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16818 | Trillium tschonoskii | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27558 | Podocarpus macrophyllus | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13420 | Osmunda japonica | Species | Osmundaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3975 | Cyathula capitata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO67 | Fructus mori | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13087 | Pteridium aquilinum | Species | Dennstaedtiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2775 | Cyathula officinalis | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20427 | Diploclisia glaucescens | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14123 | Achyranthes fauriei | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20787.1 | Achyranthes aspera var. indica | Varieties | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9680 | Ajuga ciliata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13420 | Osmunda japonica | Species | Osmundaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14123 | Achyranthes fauriei | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9698 | Parablechnum minus | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8680 | Polypodium niponicum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17283 | Rhizoma dryopteris crassirhizomae | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13426 | Lemmaphyllum microphyllum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13087 | Pteridium aquilinum | Species | Dennstaedtiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20427 | Diploclisia glaucescens | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28696 | Rhaponticum uniflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2775 | Cyathula officinalis | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27487 | Silene banksia | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16818 | Trillium tschonoskii | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20787 | Achyranthes aspera | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24820 | Taxus cuspidata | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9740 | Dacrycarpus imbricatus | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12993 | Polypodium vulgare | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26766 | Radix achyranthis bidentatae | Species | Lymnaeidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20080 | Lepisorus thunbergianus | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27558 | Podocarpus macrophyllus | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO67 | Fructus mori | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3975 | Cyathula capitata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16818 | Trillium tschonoskii | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27558 | Podocarpus macrophyllus | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2775 | Cyathula officinalis | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13420 | Osmunda japonica | Species | Osmundaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12993 | Polypodium vulgare | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24820 | Taxus cuspidata | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8680 | Polypodium niponicum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3975 | Cyathula capitata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28696 | Rhaponticum uniflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23189 | Achyranthes japonica | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO2775 | Cyathula officinalis | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22699 | Echinops setifer | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28696 | Rhaponticum uniflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14123 | Achyranthes fauriei | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4163 | Echinopsis latifolius | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20427 | Diploclisia glaucescens | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28696 | Rhaponticum uniflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27558 | Podocarpus macrophyllus | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13087 | Pteridium aquilinum | Species | Dennstaedtiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20787 | Achyranthes aspera | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27487 | Silene banksia | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9740 | Dacrycarpus imbricatus | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24820 | Taxus cuspidata | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13426 | Lemmaphyllum microphyllum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9680 | Ajuga ciliata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20080 | Lepisorus thunbergianus | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2775 | Cyathula officinalis | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9698 | Parablechnum minus | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12993 | Polypodium vulgare | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16818 | Trillium tschonoskii | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8680 | Polypodium niponicum | Species | Polypodiaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | n.a. | 29081.0 | nM | PMID[489801] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 1032.3 | nM | PMID[489801] |
NPT8 | Individual Protein | DNA polymerase iota | Homo sapiens | Potency | n.a. | 10000.0 | nM | PMID[489801] |
☑ 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 NPC97202 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 | NPC49958 |
1.0 | High Similarity | NPC48733 |
1.0 | High Similarity | NPC296945 |
1.0 | High Similarity | NPC50692 |
1.0 | High Similarity | NPC319077 |
1.0 | High Similarity | NPC202167 |
1.0 | High Similarity | NPC171137 |
1.0 | High Similarity | NPC302607 |
1.0 | High Similarity | NPC85829 |
1.0 | High Similarity | NPC152695 |
1.0 | High Similarity | NPC150531 |
1.0 | High Similarity | NPC214264 |
1.0 | High Similarity | NPC260268 |
1.0 | High Similarity | NPC476027 |
0.9898 | High Similarity | NPC475060 |
0.9898 | High Similarity | NPC83744 |
0.9898 | High Similarity | NPC220229 |
0.9897 | High Similarity | NPC204833 |
0.9897 | High Similarity | NPC209502 |
0.9798 | High Similarity | NPC329417 |
0.9798 | High Similarity | NPC217201 |
0.9796 | High Similarity | NPC149047 |
0.97 | High Similarity | NPC11710 |
0.9697 | High Similarity | NPC477916 |
0.9691 | High Similarity | NPC477915 |
0.9485 | High Similarity | NPC154072 |
0.9417 | High Similarity | NPC207251 |
0.9412 | High Similarity | NPC76084 |
0.9327 | High Similarity | NPC73300 |
0.9327 | High Similarity | NPC108721 |
0.9327 | High Similarity | NPC962 |
0.9327 | High Similarity | NPC250109 |
0.9327 | High Similarity | NPC317210 |
0.9238 | High Similarity | NPC326542 |
0.9216 | High Similarity | NPC65941 |
0.9151 | High Similarity | NPC49492 |
0.9151 | High Similarity | NPC266728 |
0.9126 | High Similarity | NPC214644 |
0.91 | High Similarity | NPC473424 |
0.9072 | High Similarity | NPC271195 |
0.902 | High Similarity | NPC323834 |
0.901 | High Similarity | NPC191892 |
0.8969 | High Similarity | NPC111015 |
0.8899 | High Similarity | NPC475041 |
0.8835 | High Similarity | NPC166607 |
0.8835 | High Similarity | NPC257353 |
0.8818 | High Similarity | NPC109973 |
0.8788 | High Similarity | NPC249954 |
0.8776 | High Similarity | NPC196227 |
0.875 | High Similarity | NPC165873 |
0.8738 | High Similarity | NPC160843 |
0.87 | High Similarity | NPC190554 |
0.87 | High Similarity | NPC18509 |
0.8687 | High Similarity | NPC259286 |
0.8687 | High Similarity | NPC200702 |
0.8673 | High Similarity | NPC69454 |
0.8661 | High Similarity | NPC222688 |
0.8661 | High Similarity | NPC28532 |
0.8661 | High Similarity | NPC269642 |
0.8641 | High Similarity | NPC117185 |
0.8641 | High Similarity | NPC311612 |
0.8641 | High Similarity | NPC247957 |
0.8641 | High Similarity | NPC55872 |
0.8641 | High Similarity | NPC249187 |
0.8614 | High Similarity | NPC103051 |
0.86 | High Similarity | NPC49371 |
0.86 | High Similarity | NPC471463 |
0.8586 | High Similarity | NPC472977 |
0.8586 | High Similarity | NPC8993 |
0.8586 | High Similarity | NPC472976 |
0.8571 | High Similarity | NPC63748 |
0.8571 | High Similarity | NPC116726 |
0.8571 | High Similarity | NPC233116 |
0.8571 | High Similarity | NPC473998 |
0.8571 | High Similarity | NPC185 |
0.8571 | High Similarity | NPC475806 |
0.8558 | High Similarity | NPC75531 |
0.8558 | High Similarity | NPC149124 |
0.8558 | High Similarity | NPC28656 |
0.8558 | High Similarity | NPC72255 |
0.8557 | High Similarity | NPC309603 |
0.8557 | High Similarity | NPC477943 |
0.8557 | High Similarity | NPC473999 |
0.8545 | High Similarity | NPC471854 |
0.8544 | High Similarity | NPC87351 |
0.8544 | High Similarity | NPC204450 |
0.8544 | High Similarity | NPC195290 |
0.8529 | High Similarity | NPC144956 |
0.8529 | High Similarity | NPC316964 |
0.8529 | High Similarity | NPC110149 |
0.8529 | High Similarity | NPC218383 |
0.8529 | High Similarity | NPC15390 |
0.8505 | High Similarity | NPC235077 |
0.85 | High Similarity | NPC473170 |
0.85 | High Similarity | NPC472932 |
0.85 | High Similarity | NPC472485 |
0.8485 | Intermediate Similarity | NPC472496 |
0.8485 | Intermediate Similarity | NPC472930 |
0.8485 | Intermediate Similarity | NPC109305 |
0.8469 | Intermediate Similarity | NPC48010 |
0.8469 | Intermediate Similarity | NPC136801 |
0.8469 | Intermediate Similarity | NPC100313 |
0.8462 | Intermediate Similarity | NPC236390 |
0.8455 | Intermediate Similarity | NPC196931 |
0.8454 | Intermediate Similarity | NPC328539 |
0.8416 | Intermediate Similarity | NPC117133 |
0.84 | Intermediate Similarity | NPC196485 |
0.84 | Intermediate Similarity | NPC245972 |
0.8396 | Intermediate Similarity | NPC43285 |
0.8396 | Intermediate Similarity | NPC58370 |
0.8396 | Intermediate Similarity | NPC144459 |
0.8384 | Intermediate Similarity | NPC472978 |
0.8384 | Intermediate Similarity | NPC155304 |
0.8384 | Intermediate Similarity | NPC168027 |
0.8384 | Intermediate Similarity | NPC185936 |
0.8381 | Intermediate Similarity | NPC477812 |
0.8367 | Intermediate Similarity | NPC472973 |
0.8367 | Intermediate Similarity | NPC2983 |
0.8367 | Intermediate Similarity | NPC186688 |
0.8367 | Intermediate Similarity | NPC86319 |
0.8367 | Intermediate Similarity | NPC32830 |
0.8367 | Intermediate Similarity | NPC275740 |
0.8365 | Intermediate Similarity | NPC22388 |
0.8365 | Intermediate Similarity | NPC234892 |
0.8365 | Intermediate Similarity | NPC136289 |
0.8365 | Intermediate Similarity | NPC293753 |
0.835 | Intermediate Similarity | NPC474720 |
0.835 | Intermediate Similarity | NPC476274 |
0.835 | Intermediate Similarity | NPC83709 |
0.8349 | Intermediate Similarity | NPC280782 |
0.8333 | Intermediate Similarity | NPC320306 |
0.8333 | Intermediate Similarity | NPC107243 |
0.8333 | Intermediate Similarity | NPC474938 |
0.8333 | Intermediate Similarity | NPC474785 |
0.8317 | Intermediate Similarity | NPC53565 |
0.8317 | Intermediate Similarity | NPC297199 |
0.8317 | Intermediate Similarity | NPC472824 |
0.8304 | Intermediate Similarity | NPC257457 |
0.8304 | Intermediate Similarity | NPC311554 |
0.8302 | Intermediate Similarity | NPC60681 |
0.83 | Intermediate Similarity | NPC470376 |
0.83 | Intermediate Similarity | NPC470375 |
0.83 | Intermediate Similarity | NPC475255 |
0.83 | Intermediate Similarity | NPC474736 |
0.8286 | Intermediate Similarity | NPC26478 |
0.8286 | Intermediate Similarity | NPC111323 |
0.8286 | Intermediate Similarity | NPC140723 |
0.8283 | Intermediate Similarity | NPC134321 |
0.8283 | Intermediate Similarity | NPC320026 |
0.8269 | Intermediate Similarity | NPC472924 |
0.8269 | Intermediate Similarity | NPC476223 |
0.8269 | Intermediate Similarity | NPC302537 |
0.8269 | Intermediate Similarity | NPC163372 |
0.8269 | Intermediate Similarity | NPC476240 |
0.8269 | Intermediate Similarity | NPC224720 |
0.8269 | Intermediate Similarity | NPC471401 |
0.8269 | Intermediate Similarity | NPC81530 |
0.8265 | Intermediate Similarity | NPC143767 |
0.8265 | Intermediate Similarity | NPC474668 |
0.8265 | Intermediate Similarity | NPC133588 |
0.8265 | Intermediate Similarity | NPC193360 |
0.8265 | Intermediate Similarity | NPC470417 |
0.8265 | Intermediate Similarity | NPC131470 |
0.8261 | Intermediate Similarity | NPC473979 |
0.8252 | Intermediate Similarity | NPC197386 |
0.8252 | Intermediate Similarity | NPC48647 |
0.8252 | Intermediate Similarity | NPC186810 |
0.8252 | Intermediate Similarity | NPC10364 |
0.8252 | Intermediate Similarity | NPC114274 |
0.8252 | Intermediate Similarity | NPC477854 |
0.8247 | Intermediate Similarity | NPC472985 |
0.8247 | Intermediate Similarity | NPC469994 |
0.8247 | Intermediate Similarity | NPC472986 |
0.8241 | Intermediate Similarity | NPC470257 |
0.8235 | Intermediate Similarity | NPC173272 |
0.8235 | Intermediate Similarity | NPC192428 |
0.8235 | Intermediate Similarity | NPC477853 |
0.823 | Intermediate Similarity | NPC61520 |
0.8224 | Intermediate Similarity | NPC472925 |
0.8224 | Intermediate Similarity | NPC230541 |
0.8218 | Intermediate Similarity | NPC292793 |
0.8218 | Intermediate Similarity | NPC299100 |
0.8218 | Intermediate Similarity | NPC103527 |
0.8218 | Intermediate Similarity | NPC470957 |
0.8218 | Intermediate Similarity | NPC280804 |
0.8218 | Intermediate Similarity | NPC470958 |
0.8214 | Intermediate Similarity | NPC218970 |
0.8208 | Intermediate Similarity | NPC471293 |
0.8205 | Intermediate Similarity | NPC470882 |
0.82 | Intermediate Similarity | NPC189520 |
0.819 | Intermediate Similarity | NPC119601 |
0.819 | Intermediate Similarity | NPC308726 |
0.819 | Intermediate Similarity | NPC185530 |
0.8182 | Intermediate Similarity | NPC77263 |
0.8182 | Intermediate Similarity | NPC472971 |
0.8182 | Intermediate Similarity | NPC472002 |
0.8182 | Intermediate Similarity | NPC71348 |
0.8182 | Intermediate Similarity | NPC472970 |
0.8182 | Intermediate Similarity | NPC250592 |
0.8182 | Intermediate Similarity | NPC1015 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC97202 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 |
---|---|---|---|
0.8725 | High Similarity | NPD5211 | Phase 2 |
0.87 | High Similarity | NPD4755 | Approved |
0.8558 | High Similarity | NPD5141 | Approved |
0.8557 | High Similarity | NPD5328 | Approved |
0.8529 | High Similarity | NPD5285 | Approved |
0.8529 | High Similarity | NPD4700 | Approved |
0.8529 | High Similarity | NPD4696 | Approved |
0.8529 | High Similarity | NPD5286 | Approved |
0.8505 | High Similarity | NPD4634 | Approved |
0.8485 | Intermediate Similarity | NPD4202 | Approved |
0.8447 | Intermediate Similarity | NPD5223 | Approved |
0.8384 | Intermediate Similarity | NPD6079 | Approved |
0.8365 | Intermediate Similarity | NPD5224 | Approved |
0.8365 | Intermediate Similarity | NPD5225 | Approved |
0.8365 | Intermediate Similarity | NPD5226 | Approved |
0.8365 | Intermediate Similarity | NPD4633 | Approved |
0.8302 | Intermediate Similarity | NPD6675 | Approved |
0.8302 | Intermediate Similarity | NPD7128 | Approved |
0.8302 | Intermediate Similarity | NPD5739 | Approved |
0.8302 | Intermediate Similarity | NPD6402 | Approved |
0.8286 | Intermediate Similarity | NPD4754 | Approved |
0.8286 | Intermediate Similarity | NPD5174 | Approved |
0.8286 | Intermediate Similarity | NPD5175 | Approved |
0.8273 | Intermediate Similarity | NPD4632 | Approved |
0.8247 | Intermediate Similarity | NPD3618 | Phase 1 |
0.8241 | Intermediate Similarity | NPD6373 | Approved |
0.8241 | Intermediate Similarity | NPD6372 | Approved |
0.8235 | Intermediate Similarity | NPD4697 | Phase 3 |
0.8148 | Intermediate Similarity | NPD7320 | Approved |
0.8148 | Intermediate Similarity | NPD6899 | Approved |
0.8148 | Intermediate Similarity | NPD6881 | Approved |
0.8131 | Intermediate Similarity | NPD4768 | Approved |
0.8131 | Intermediate Similarity | NPD4767 | Approved |
0.8091 | Intermediate Similarity | NPD6650 | Approved |
0.8091 | Intermediate Similarity | NPD6649 | Approved |
0.8058 | Intermediate Similarity | NPD5220 | Clinical (unspecified phase) |
0.8058 | Intermediate Similarity | NPD5221 | Approved |
0.8058 | Intermediate Similarity | NPD5222 | Approved |
0.8056 | Intermediate Similarity | NPD5697 | Approved |
0.8056 | Intermediate Similarity | NPD5701 | Approved |
0.8041 | Intermediate Similarity | NPD3666 | Approved |
0.8041 | Intermediate Similarity | NPD3665 | Phase 1 |
0.8041 | Intermediate Similarity | NPD3133 | Approved |
0.8018 | Intermediate Similarity | NPD8297 | Approved |
0.8 | Intermediate Similarity | NPD7102 | Approved |
0.8 | Intermediate Similarity | NPD7290 | Approved |
0.8 | Intermediate Similarity | NPD4753 | Phase 2 |
0.8 | Intermediate Similarity | NPD6883 | Approved |
0.7982 | Intermediate Similarity | NPD4729 | Approved |
0.7982 | Intermediate Similarity | NPD4730 | Approved |
0.7982 | Intermediate Similarity | NPD6011 | Approved |
0.7982 | Intermediate Similarity | NPD5128 | Approved |
0.7981 | Intermediate Similarity | NPD5173 | Approved |
0.7963 | Intermediate Similarity | NPD6008 | Approved |
0.7928 | Intermediate Similarity | NPD8130 | Phase 1 |
0.7928 | Intermediate Similarity | NPD6617 | Approved |
0.7928 | Intermediate Similarity | NPD6401 | Clinical (unspecified phase) |
0.7928 | Intermediate Similarity | NPD6869 | Approved |
0.7928 | Intermediate Similarity | NPD6847 | Approved |
0.7909 | Intermediate Similarity | NPD6014 | Approved |
0.7909 | Intermediate Similarity | NPD6012 | Approved |
0.7909 | Intermediate Similarity | NPD6013 | Approved |
0.7895 | Intermediate Similarity | NPD6009 | Approved |
0.7857 | Intermediate Similarity | NPD4786 | Approved |
0.7857 | Intermediate Similarity | NPD6882 | Approved |
0.7845 | Intermediate Similarity | NPD6319 | Approved |
0.7845 | Intermediate Similarity | NPD6054 | Approved |
0.7845 | Intermediate Similarity | NPD6059 | Approved |
0.7838 | Intermediate Similarity | NPD5249 | Phase 3 |
0.7838 | Intermediate Similarity | NPD5250 | Approved |
0.7838 | Intermediate Similarity | NPD5251 | Approved |
0.7838 | Intermediate Similarity | NPD5169 | Approved |
0.7838 | Intermediate Similarity | NPD5247 | Approved |
0.7838 | Intermediate Similarity | NPD5248 | Approved |
0.7838 | Intermediate Similarity | NPD5134 | Clinical (unspecified phase) |
0.7838 | Intermediate Similarity | NPD5135 | Approved |
0.7835 | Intermediate Similarity | NPD4221 | Approved |
0.7835 | Intermediate Similarity | NPD4223 | Phase 3 |
0.783 | Intermediate Similarity | NPD7639 | Approved |
0.783 | Intermediate Similarity | NPD7640 | Approved |
0.7788 | Intermediate Similarity | NPD4629 | Approved |
0.7788 | Intermediate Similarity | NPD5210 | Approved |
0.7778 | Intermediate Similarity | NPD5329 | Approved |
0.7768 | Intermediate Similarity | NPD5127 | Approved |
0.7768 | Intermediate Similarity | NPD5216 | Approved |
0.7768 | Intermediate Similarity | NPD5215 | Approved |
0.7768 | Intermediate Similarity | NPD5217 | Approved |
0.7739 | Intermediate Similarity | NPD7115 | Discovery |
0.7736 | Intermediate Similarity | NPD7638 | Approved |
0.7727 | Intermediate Similarity | NPD6412 | Phase 2 |
0.7712 | Intermediate Similarity | NPD6370 | Approved |
0.77 | Intermediate Similarity | NPD3574 | Clinical (unspecified phase) |
0.7677 | Intermediate Similarity | NPD4197 | Approved |
0.7667 | Intermediate Similarity | NPD7507 | Approved |
0.7653 | Intermediate Similarity | NPD3667 | Approved |
0.7647 | Intermediate Similarity | NPD7604 | Phase 2 |
0.7642 | Intermediate Similarity | NPD6083 | Phase 2 |
0.7642 | Intermediate Similarity | NPD6084 | Phase 2 |
0.7627 | Intermediate Similarity | NPD6016 | Approved |
0.7627 | Intermediate Similarity | NPD5983 | Phase 2 |
0.7627 | Intermediate Similarity | NPD6015 | Approved |
0.7596 | Intermediate Similarity | NPD6399 | Phase 3 |
0.7583 | Intermediate Similarity | NPD7492 | Approved |
0.7565 | Intermediate Similarity | NPD5167 | Approved |
0.7563 | Intermediate Similarity | NPD5988 | Approved |
0.7525 | Intermediate Similarity | NPD5205 | Approved |
0.7525 | Intermediate Similarity | NPD4689 | Approved |
0.7525 | Intermediate Similarity | NPD4688 | Approved |
0.7525 | Intermediate Similarity | NPD4690 | Approved |
0.7525 | Intermediate Similarity | NPD4693 | Phase 3 |
0.7525 | Intermediate Similarity | NPD4138 | Approved |
0.7521 | Intermediate Similarity | NPD6616 | Approved |
0.7521 | Intermediate Similarity | NPD6336 | Discontinued |
0.7521 | Intermediate Similarity | NPD6335 | Approved |
0.75 | Intermediate Similarity | NPD7515 | Phase 2 |
0.75 | Intermediate Similarity | NPD5281 | Approved |
0.75 | Intermediate Similarity | NPD6274 | Approved |
0.75 | Intermediate Similarity | NPD5284 | Approved |
0.748 | Intermediate Similarity | NPD7319 | Approved |
0.7459 | Intermediate Similarity | NPD7078 | Approved |
0.7459 | Intermediate Similarity | NPD8293 | Discontinued |
0.7458 | Intermediate Similarity | NPD7101 | Approved |
0.7458 | Intermediate Similarity | NPD7100 | Approved |
0.7453 | Intermediate Similarity | NPD6356 | Clinical (unspecified phase) |
0.7451 | Intermediate Similarity | NPD4751 | Clinical (unspecified phase) |
0.7449 | Intermediate Similarity | NPD7525 | Registered |
0.7436 | Intermediate Similarity | NPD6317 | Approved |
0.7407 | Intermediate Similarity | NPD5696 | Approved |
0.74 | Intermediate Similarity | NPD4788 | Approved |
0.7398 | Intermediate Similarity | NPD6033 | Approved |
0.7398 | Intermediate Similarity | NPD7736 | Approved |
0.7373 | Intermediate Similarity | NPD6314 | Approved |
0.7373 | Intermediate Similarity | NPD6313 | Approved |
0.7353 | Intermediate Similarity | NPD5690 | Phase 2 |
0.7353 | Intermediate Similarity | NPD6684 | Approved |
0.7353 | Intermediate Similarity | NPD5330 | Approved |
0.7353 | Intermediate Similarity | NPD7521 | Approved |
0.7353 | Intermediate Similarity | NPD7334 | Approved |
0.7353 | Intermediate Similarity | NPD5280 | Approved |
0.7353 | Intermediate Similarity | NPD5279 | Phase 3 |
0.7353 | Intermediate Similarity | NPD6409 | Approved |
0.7353 | Intermediate Similarity | NPD7146 | Approved |
0.7353 | Intermediate Similarity | NPD4694 | Approved |
0.7345 | Intermediate Similarity | NPD5168 | Approved |
0.7333 | Intermediate Similarity | NPD6909 | Approved |
0.7333 | Intermediate Similarity | NPD6291 | Clinical (unspecified phase) |
0.7333 | Intermediate Similarity | NPD6908 | Approved |
0.7315 | Intermediate Similarity | NPD7902 | Approved |
0.729 | Intermediate Similarity | NPD5695 | Phase 3 |
0.7281 | Intermediate Similarity | NPD4061 | Clinical (unspecified phase) |
0.7241 | Intermediate Similarity | NPD6053 | Discontinued |
0.7212 | Intermediate Similarity | NPD6903 | Approved |
0.7212 | Intermediate Similarity | NPD7513 | Clinical (unspecified phase) |
0.7207 | Intermediate Similarity | NPD7632 | Discontinued |
0.7196 | Intermediate Similarity | NPD7748 | Approved |
0.7184 | Intermediate Similarity | NPD4623 | Approved |
0.7184 | Intermediate Similarity | NPD4519 | Discontinued |
0.7172 | Intermediate Similarity | NPD4195 | Approved |
0.7167 | Intermediate Similarity | NPD4522 | Approved |
0.7167 | Intermediate Similarity | NPD7516 | Approved |
0.7157 | Intermediate Similarity | NPD3668 | Phase 3 |
0.7143 | Intermediate Similarity | NPD6673 | Approved |
0.7143 | Intermediate Similarity | NPD6080 | Approved |
0.7143 | Intermediate Similarity | NPD6904 | Approved |
0.7087 | Intermediate Similarity | NPD7520 | Clinical (unspecified phase) |
0.7083 | Intermediate Similarity | NPD7328 | Approved |
0.7083 | Intermediate Similarity | NPD7327 | Approved |
0.7073 | Intermediate Similarity | NPD6067 | Discontinued |
0.7069 | Intermediate Similarity | NPD5955 | Clinical (unspecified phase) |
0.7059 | Intermediate Similarity | NPD6868 | Approved |
0.7048 | Intermediate Similarity | NPD6672 | Approved |
0.7048 | Intermediate Similarity | NPD5737 | Approved |
0.7043 | Intermediate Similarity | NPD5345 | Clinical (unspecified phase) |
0.7041 | Intermediate Similarity | NPD3701 | Clinical (unspecified phase) |
0.7037 | Intermediate Similarity | NPD7900 | Approved |
0.7037 | Intermediate Similarity | NPD7901 | Clinical (unspecified phase) |
0.7037 | Intermediate Similarity | NPD6001 | Approved |
0.7009 | Intermediate Similarity | NPD8035 | Phase 2 |
0.7009 | Intermediate Similarity | NPD8034 | Phase 2 |
0.7009 | Intermediate Similarity | NPD5693 | Phase 1 |
0.6967 | Remote Similarity | NPD8377 | Approved |
0.6967 | Remote Similarity | NPD8294 | Approved |
0.6952 | Remote Similarity | NPD7524 | Approved |
0.6939 | Remote Similarity | NPD7339 | Approved |
0.6939 | Remote Similarity | NPD3703 | Phase 2 |
0.6939 | Remote Similarity | NPD6942 | Approved |
0.6937 | Remote Similarity | NPD4225 | Approved |
0.6935 | Remote Similarity | NPD8328 | Phase 3 |
0.6916 | Remote Similarity | NPD4096 | Approved |
0.6911 | Remote Similarity | NPD8335 | Approved |
0.6911 | Remote Similarity | NPD8380 | Approved |
0.6911 | Remote Similarity | NPD7503 | Approved |
0.6911 | Remote Similarity | NPD8033 | Approved |
0.6911 | Remote Similarity | NPD8379 | Approved |
0.6911 | Remote Similarity | NPD8296 | Approved |
0.6911 | Remote Similarity | NPD8378 | Approved |
0.6903 | Remote Similarity | NPD5091 | Approved |
0.69 | Remote Similarity | NPD3617 | Approved |
0.6897 | Remote Similarity | NPD6686 | Approved |
0.6887 | Remote Similarity | NPD5208 | 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.