Natural Product: NPC157410

Natural Product IDNPC157410
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 PFTAWBLQPZVEMU-AFYYWNPRSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 255538
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000334] Flavonoids
        • [CHEMONTID:0000337] Flavans
          • [CHEMONTID:0003012] Flavan-3-ols
            • [CHEMONTID:0001584] Catechins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

  Chemical Representations

Standard InCHIKey PFTAWBLQPZVEMU-AFYYWNPRSA-N
Standard InCHI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15?/m1/s1
SMILES c1cc(c(cc1C1[C@@H](Cc2c(cc(cc2O1)O)O)O)O)O

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   290.08 Volume:   279.249
?
Van der Waals volume.
Dense:   1.039 LogP:   0.855
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   1.288
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -2.541
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   1.0 Rigid Bonds:   17.0
TPSA:   110.38
?
Topological Polar Surface Area.
 H-Bond Acceptor:   6.0
H-Bond Donor:   5.0 Rings:   3.0
Heavy Atoms:   6.0

MedChem Properties

QED Drug-Likeness Score:   0.51 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   3.344 Fsp3:   0.2
MCE-18:   60.0
?
MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.
 Lipinski Rule-of-5:   Rejected
Pfizer Rule:   Rejected GSK Rule:   Rejected
Golden Triangle Rule:   Rejected BMS Rule:   0
Chelating Alert:   1 PAINS Alert:   1
Colloidal aggregators:   0.614 Fluc inhibitor:   0.407
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.205
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.108
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.471 Promiscuous compounds:   0.231

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -6.172 MDCK Permeability:   -4.96
Pgp-inhibitor:   0.0 Pgp-substrate:   0.284
PAMPA:   0.532
?
The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).
 Human Intestinal Absorption (HIA):   0.016
20% Bioavailability (F20%):   0.881 30% Bioavailability (F30%):   0.987
50% Bioavailability (F50%):   0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.068 MRP1:   0.868
Plasma Protein Binding (PPB):   92.38% Volume Distribution (VD):   0.044
Fu: 15.274%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.778
OATP1B3 inhibitor:   0.974 BCRP inhibitor:   0.166
BSEP inhibitor:   0.008

ADMET: Metabolism

CYP1A2-inhibitor:   0.569 CYP1A2-substrate:   0.0
CYP2C19-inhibitor:   0.001 CYP2C19-substrate:   0.0
CYP2C9-inhibitor:   0.589 CYP2C9-substrate:   0.0
CYP2D6-inhibitor:   0.714 CYP2D6-substrate:   0.29
CYP3A4-inhibitor:   0.003 CYP3A4-substrate:   0.194
CYP2B6-substrate:   0.0 CYP2C8-inhibitor:   0.474
HLM stability:   0.087
?
Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):  14.954 Half-life (T1/2):  2.169

ADMET: Toxicity

hERG Blockers:  0.099 hERG Blockers (10um):  0.757
Human Hepatotoxicity (H-HT):  0.581 Drug-induced Liver Injury (DILI):  0.357
AMES Toxicity:  0.652 Rat Oral Acute Toxicity:  0.555
Maximum Recommended Daily Dose:  0.822 Skin Sensitization:  0.988
Carcinogencity:  0.347 Eye Corrosion:  0.01
Eye Irritation:  0.977 Respiratory Toxicity:  0.776
Drug-induced Neurotoxicity:  0.109 Ototoxicity:  0.579
Hematotoxicity:  0.054 Drug-induced Nephrotoxicity:  0.139
Genotoxicity:  0.888 RPMI-8226 Immunitoxicity:  0.042
A549 Cytotoxicity:  0.95 Hek293 Cytotoxicity:  0.711
BCF:   0.93
?
Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].
 IGC50:   2.986
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   4.194
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   3.821
?
96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. n.a. PMID[ 16712885]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/s11240-015-0798-z]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.fitote.2006.01.011]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.foodchem.2013.08.121]
NPO13290 Taxus canadensis Species Taxaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jarmap.2018.11.004]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jarmap.2018.11.004]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jarmap.2018.11.004]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.plaphy.2005.07.013]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(00)98060-9]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. leaf n.a. DOI[10.1016/S0031-9422(01)00320-X]
NPO13290 Taxus canadensis Species Taxaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0168-9452(00)00306-X]
NPO13290 Taxus canadensis Species Taxaceae Eukaryota n.a. n.a. n.a. DOI[10.1021/np990201k]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. DOI[10.1042/bst0160071]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1078/0176-1617-00195]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1155/2014/609649]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. n.a. DOI[10.2478/s11535-012-0017-4]
NPO25430 Xanthoceras sorbifolium Species Sapindaceae Eukaryota n.a. xylem n.a. PMID[10691716]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[10757735]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. seed n.a. PMID[10898633]
NPO13290 Taxus canadensis Species Taxaceae Eukaryota Needles n.a. n.a. PMID[11325226]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[11559179]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. leaf n.a. PMID[11738417]
NPO30021 Rheum emodi Species Polygonaceae Eukaryota Roots Gorkha district, Nepal 1996-OCT PMID[12932135]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[14735439]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. callus n.a. PMID[15715262]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. fruit n.a. PMID[15739361]
NPO8258 Camellia sinensis Species Theaceae Eukaryota Flowers n.a. n.a. PMID[16180814]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. fruit n.a. PMID[16417304]
NPO8258 Camellia sinensis Species Theaceae Eukaryota seeds Shizuoka prefecture, Japan n.a. PMID[16499314]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. root n.a. PMID[16564530]
NPO23380 Camellia japonica Species Theaceae Eukaryota n.a. leaf n.a. PMID[16926516]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[18001808]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. n.a. PMID[18068204]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[18220354]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[20954721]
NPO13989 Uncaria macrophylla Species Rubiaceae Eukaryota n.a. n.a. n.a. PMID[21070010]
NPO13989 Uncaria macrophylla Species Rubiaceae Eukaryota n.a. aerial part n.a. PMID[21070010]
NPO24093 Drynaria fortunei Species Polypodiaceae Eukaryota n.a. n.a. n.a. PMID[21377852]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. n.a. PMID[21434603]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. fruit n.a. PMID[21462031]
NPO7339 Crataegus monogyna Species Rosaceae Eukaryota n.a. n.a. n.a. PMID[21648406]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. leaf n.a. PMID[21793559]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. twig n.a. PMID[21793559]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. flower n.a. PMID[21922925]
NPO8258 Camellia sinensis Species Theaceae Eukaryota flower buds n.a. n.a. PMID[21925888]
NPO8258 Camellia sinensis Species Theaceae Eukaryota leaves n.a. n.a. PMID[22377672]
NPO23380 Camellia japonica Species Theaceae Eukaryota flower buds n.a. n.a. PMID[22834923]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. leaf n.a. PMID[23265489]
NPO2350 Microcos paniculata Species Malvaceae Eukaryota n.a. n.a. n.a. PMID[23327794]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[23479199]
NPO8258 Camellia sinensis Species Theaceae Eukaryota Leaves Bandung, West Java, Indonesia PMID[23621359]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. seed n.a. PMID[23845552]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota seeds n.a. n.a. PMID[23999046]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[28445039]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[29359942]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota Roots n.a. n.a. PMID[30024167]
NPO23380 Camellia japonica Species Theaceae Eukaryota Roots n.a. n.a. PMID[30395460]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[31944695]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[32560389]
NPO23380 Camellia japonica Species Theaceae Eukaryota n.a. n.a. n.a. PMID[32569471]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[36336219]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[36500609]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. n.a. PMID[37255739]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[38217369]
NPO23380 Camellia japonica Species Theaceae Eukaryota n.a. n.a. n.a. PMID[39065796]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots; Tubers n.a. n.a. PMID[7714535]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3808 Elaeagnus angustifolia Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3846 Melia indica Species Meliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO1334 Senegalia catechu Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO8300 Apis mellifera ligustica Species Apidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18139 Potentilla anserina Species Rosaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO277 Caulis millettiae n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO2340 Caulis spatholobi n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2350 Microcos paniculata Species Malvaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24093 Drynaria fortunei Species Polypodiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7762 Crataegus cuneata Species Rosaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO12011.1 Crataegus pinnatifida var. major Varieties Rosaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13989 Uncaria macrophylla Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7132 Smilax glabra Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4608 Aesculus californica Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5271.1 Ampelopsis glandulosa var. brevipedunculata Varieties Vitaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13290 Taxus canadensis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO30320 Polygonum bistorta Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO30021 Rheum emodi Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5234 Myrica nagi Species Myricaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO23380 Camellia japonica Species Theaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7339 Crataegus monogyna Species Rosaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3942 Geranium pratense Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO29757 Acacia catechu Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO30244 Pterospermum lanceaefolium Species Malvaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. Database[FooDB]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8258 Camellia sinensis Species Theaceae Eukaryota Cotyledon n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO8258 Camellia sinensis Species Theaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO8258 Camellia sinensis Species Theaceae Eukaryota Leaf Essent. Oil n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO8258 Camellia sinensis Species Theaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO8258 Camellia sinensis Species Theaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO8258 Camellia sinensis Species Theaceae Eukaryota Seed Oil n.a. n.a. Database[FooDB]
NPO8258 Camellia sinensis Species Theaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO8258 Camellia sinensis Species Theaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota Fruits n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. Database[FooDB]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12011.1 Crataegus pinnatifida var. major Varieties Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30244 Pterospermum lanceaefolium Species Malvaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24093 Drynaria fortunei Species Polypodiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2340 Caulis spatholobi n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO7762 Crataegus cuneata Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30021 Rheum emodi Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3808 Elaeagnus angustifolia Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7132 Smilax glabra Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11273 Cynanchum chinense Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5234 Myrica nagi Species Myricaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31407 Aesculus carnea Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3942 Geranium pratense Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23380 Camellia japonica Species Theaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30320 Polygonum bistorta Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29757 Acacia catechu Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13290 Taxus canadensis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13989 Uncaria macrophylla Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3846 Melia indica Species Meliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7339 Crataegus monogyna Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18139 Potentilla anserina Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4608 Aesculus californica Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12011.1 Crataegus pinnatifida var. major Varieties Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8300 Apis mellifera ligustica Species Apidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3808 Elaeagnus angustifolia Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13290 Taxus canadensis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5271.1 Ampelopsis glandulosa var. brevipedunculata Varieties Vitaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO277 Caulis millettiae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO18883 Pterospermum lanceifolium Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23380 Camellia japonica Species Theaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12759 Rheum australe Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3846 Melia indica Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25430 Xanthoceras sorbifolium Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5234 Myrica nagi Species Myricaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7132 Smilax glabra Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2340 Caulis spatholobi n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO24093 Drynaria fortunei Species Polypodiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1334 Senegalia catechu Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13989 Uncaria macrophylla Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3942 Geranium pratense Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO11273 Cynanchum chinense Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2350 Microcos paniculata Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7762 Crataegus cuneata Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23418 Testa arachidis hypogaeae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO6567 Aesculus x carnea Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4608 Aesculus californica Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7339 Crataegus monogyna Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18139 Potentilla anserina Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7132 Smilax glabra Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13989 Uncaria macrophylla Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31407 Aesculus carnea Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13290 Taxus canadensis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30320 Polygonum bistorta Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24093 Drynaria fortunei Species Polypodiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3808 Elaeagnus angustifolia Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3942 Geranium pratense Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29757 Acacia catechu Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5234 Myrica nagi Species Myricaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30244 Pterospermum lanceaefolium Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23380 Camellia japonica Species Theaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18139 Potentilla anserina Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11273 Cynanchum chinense Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7339 Crataegus monogyna Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4608 Aesculus californica Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7132 Smilax glabra Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13989 Uncaria macrophylla Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1334 Senegalia catechu Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24093 Drynaria fortunei Species Polypodiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2350 Microcos paniculata Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4608 Aesculus californica Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8258 Camellia sinensis Species Theaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18139 Potentilla anserina Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO3808 Elaeagnus angustifolia Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7132 Smilax glabra Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23380 Camellia japonica Species Theaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25430 Xanthoceras sorbifolium Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3846 Melia indica Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13989 Uncaria macrophylla Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6567 Aesculus x carnea Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2350 Microcos paniculata Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7339 Crataegus monogyna Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1334 Senegalia catechu Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7762 Crataegus cuneata Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5234 Myrica nagi Species Myricaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13290 Taxus canadensis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12759 Rheum australe Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24093 Drynaria fortunei Species Polypodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5271.1 Ampelopsis glandulosa var. brevipedunculata Varieties Vitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3942 Geranium pratense Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12011 Crataegus pinnatifida Species Rosaceae 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].



  NP Quantity Composition/Concentration

Organism ID Organism Name 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].



 Biological Activity

Molecular-level activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption
Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

●  The left chart: Distribution of similarity level between NPC157410 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC261619
1.0 High Similarity NPC61477
1.0 High Similarity NPC78770
1.0 High Similarity NPC219876
1.0 High Similarity NPC126029
1.0 High Similarity NPC15658
0.8222 Intermediate Similarity NPC207179
0.8222 Intermediate Similarity NPC167571
0.8222 Intermediate Similarity NPC278552
0.7826 Intermediate Similarity NPC268266
0.7826 Intermediate Similarity NPC42760
0.7826 Intermediate Similarity NPC220825
0.7826 Intermediate Similarity NPC268342
0.7241 Intermediate Similarity NPC28440
0.7115 Intermediate Similarity NPC16435
0.7115 Intermediate Similarity NPC171932
0.7018 Intermediate Similarity NPC58190
0.7018 Intermediate Similarity NPC108811
0.7018 Intermediate Similarity NPC170103
0.7018 Intermediate Similarity NPC236202
0.7018 Intermediate Similarity NPC262911
0.7018 Intermediate Similarity NPC202742
0.6897 Remote Similarity NPC246202
0.6897 Remote Similarity NPC224161
0.6897 Remote Similarity NPC46335
0.6897 Remote Similarity NPC294558
0.6897 Remote Similarity NPC18185
0.6897 Remote Similarity NPC263940
0.6897 Remote Similarity NPC279406
0.6897 Remote Similarity NPC486519
0.6875 Remote Similarity NPC601844
0.68 Remote Similarity NPC47398
0.68 Remote Similarity NPC234333
0.68 Remote Similarity NPC260898
0.6731 Remote Similarity NPC61946
0.6415 Remote Similarity NPC36835
0.6415 Remote Similarity NPC246162
0.6415 Remote Similarity NPC9743
0.6415 Remote Similarity NPC260491
0.6415 Remote Similarity NPC61506
0.6415 Remote Similarity NPC240476
0.6349 Remote Similarity NPC226809
0.625 Remote Similarity NPC150670
0.6182 Remote Similarity NPC178054
0.6167 Remote Similarity NPC82917
0.6167 Remote Similarity NPC9636
0.6154 Remote Similarity NPC278548
0.6129 Remote Similarity NPC313116
0.6129 Remote Similarity NPC308402
0.6129 Remote Similarity NPC603340
0.5938 Remote Similarity NPC70409
0.5938 Remote Similarity NPC204770
0.5938 Remote Similarity NPC600551
0.5938 Remote Similarity NPC601980
0.5938 Remote Similarity NPC602065
0.5938 Remote Similarity NPC611024
0.5909 Remote Similarity NPC302549
0.5902 Remote Similarity NPC469313
0.5758 Remote Similarity NPC272552
0.5758 Remote Similarity NPC226108
0.5758 Remote Similarity NPC322899
0.5758 Remote Similarity NPC600630
0.5758 Remote Similarity NPC607896
0.5758 Remote Similarity NPC611369
0.5738 Remote Similarity NPC289990
0.5735 Remote Similarity NPC20050
0.5692 Remote Similarity NPC470802
0.5672 Remote Similarity NPC46283
0.5672 Remote Similarity NPC469944
0.5652 Remote Similarity NPC306267
0.5645 Remote Similarity NPC607430
0.5588 Remote Similarity NPC44192
0.5577 Remote Similarity NPC482472
0.5574 Remote Similarity NPC96576
0.5571 Remote Similarity NPC135021
0.5556 Remote Similarity NPC20757
0.5556 Remote Similarity NPC227516
0.5469 Remote Similarity NPC184245
0.5469 Remote Similarity NPC187801
0.5469 Remote Similarity NPC610920
0.5455 Remote Similarity NPC246328
0.5455 Remote Similarity NPC27532
0.5429 Remote Similarity NPC478616
0.5429 Remote Similarity NPC478339
0.541 Remote Similarity NPC474656
0.541 Remote Similarity NPC38779
0.541 Remote Similarity NPC114179
0.541 Remote Similarity NPC68324
0.541 Remote Similarity NPC289322
0.541 Remote Similarity NPC160512
0.5405 Remote Similarity NPC86630
0.5397 Remote Similarity NPC277331
0.5397 Remote Similarity NPC100482
0.5342 Remote Similarity NPC147743
0.5342 Remote Similarity NPC4809
0.5342 Remote Similarity NPC73517
0.5333 Remote Similarity NPC106601
0.5333 Remote Similarity NPC151474
0.5333 Remote Similarity NPC478340
0.5263 Remote Similarity NPC212614
0.5263 Remote Similarity NPC205613
0.5217 Remote Similarity NPC134911
0.5156 Remote Similarity NPC601196
0.5156 Remote Similarity NPC601999
0.5147 Remote Similarity NPC211561
0.5147 Remote Similarity NPC601997
0.5147 Remote Similarity NPC609211
0.5147 Remote Similarity NPC610665
0.5132 Remote Similarity NPC78074
0.5088 Remote Similarity NPC321011
0.5088 Remote Similarity NPC294852
0.5088 Remote Similarity NPC188679
0.5085 Remote Similarity NPC471744
0.5063 Remote Similarity NPC159526

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC157410 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD1612 Clinical (unspecified phase)
1.0 High Similarity NPD1613 Phase 4

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data