Structure

Physi-Chem Properties

Molecular Weight:  181.07
Volume:  182.485
LogP:  -2.191
LogD:  -0.237
LogS:  -2.178
# Rotatable Bonds:  3
TPSA:  83.55
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.628
Synthetic Accessibility Score:  2.149
Fsp3:  0.222
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.803
MDCK Permeability:  0.0013253175420686603
Pgp-inhibitor:  0.0
Pgp-substrate:  0.51
Human Intestinal Absorption (HIA):  0.013
20% Bioavailability (F20%):  0.001
30% Bioavailability (F30%):  0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.151
Plasma Protein Binding (PPB):  25.19141387939453%
Volume Distribution (VD):  0.424
Pgp-substrate:  77.46111297607422%

ADMET: Metabolism

CYP1A2-inhibitor:  0.028
CYP1A2-substrate:  0.044
CYP2C19-inhibitor:  0.054
CYP2C19-substrate:  0.058
CYP2C9-inhibitor:  0.012
CYP2C9-substrate:  0.592
CYP2D6-inhibitor:  0.026
CYP2D6-substrate:  0.358
CYP3A4-inhibitor:  0.054
CYP3A4-substrate:  0.062

ADMET: Excretion

Clearance (CL):  18.458
Half-life (T1/2):  0.829

ADMET: Toxicity

hERG Blockers:  0.089
Human Hepatotoxicity (H-HT):  0.165
Drug-inuced Liver Injury (DILI):  0.013
AMES Toxicity:  0.023
Rat Oral Acute Toxicity:  0.728
Maximum Recommended Daily Dose:  0.012
Skin Sensitization:  0.294
Carcinogencity:  0.141
Eye Corrosion:  0.009
Eye Irritation:  0.098
Respiratory Toxicity:  0.156

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC188867

Natural Product ID:  NPC188867
Common Name*:   D-Tyrosine
IUPAC Name:   (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid
Synonyms:   D-Tyrosine
Standard InCHIKey:  OUYCCCASQSFEME-MRVPVSSYSA-N
Standard InCHI:  InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1
SMILES:  c1cc(ccc1C[C@H](C(=O)O)N)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1076637
PubChem CID:   71098
6919035
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0000265] Carboxylic acids and derivatives
        • [CHEMONTID:0000013] Amino acids, peptides, and analogues
          • [CHEMONTID:0000347] Amino acids and derivatives
            • [CHEMONTID:0000060] Alpha amino acids and derivatives
              • [CHEMONTID:0004319] Tyrosine and derivatives

*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.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. seed n.a. DOI[10.1007/s11418-005-0009-z]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. DOI[10.1016/0006-291X(79)91731-5]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.phytochem.2005.10.025]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. leaf n.a. DOI[10.1016/S0031-9422(01)00320-X]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. DOI[10.1093/emboj/18.8.2021]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. DOI[10.3923/pjbs.2013.1138.1144]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[1091286]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[10977898]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[1100617]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. fruit body n.a. PMID[11520245]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. leaf n.a. PMID[11738417]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[11745165]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[11750815]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[12045343]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[12369847]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[12467448]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[12805358]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. ChEBI[131529]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[13610867]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[13831814]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[14695801]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[14973046]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[15031653]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[15292242]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[15610037]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[1644759]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[16630633]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[170247]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. leaf n.a. PMID[17262437]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[17765195]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[1791484]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[179975]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[18326559]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. spore n.a. PMID[18827358]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[19026742]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[19514719]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[19561621]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting bodies Nagano, Japan 2008-MAY PMID[20039640]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. PMID[20335035]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[20384295]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting bodies n.a. n.a. PMID[20702092]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[21437340]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. fruit n.a. PMID[21462031]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting bodies n.a. n.a. PMID[21924611]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[21988831]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[22014750]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. fruit body n.a. PMID[22044278]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting body n.a. n.a. PMID[22047696]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[22289691]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[22855027]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Essential oil n.a. n.a. PMID[23163425]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[23537328]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[23676670]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[23865201]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[241475]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24206068]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. bulb n.a. PMID[24508058]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24783849]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24831709]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24939187]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24966042]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24967680]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[2543976]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. PMID[25559759]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[25650289]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[25700090]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota garlic skin n.a. n.a. PMID[25726329]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[25867074]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26195826]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[26222905]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26337258]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26670289]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26826371]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. PMID[29144743]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[29897754]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[30302998]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. PMID[31244143]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[318639]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[3283102]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[398096]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[4877125]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[4879561]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[4908789]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[5332408]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[6102982]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[6284709]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[6338507]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[7042909]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[7601837]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[8350088]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[8852895]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[9470222]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. fruit body n.a. PMID[9635497]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO784 Sinapis alba Species Brassicaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[FooDB]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Bulb n.a. n.a. Database[FooDB]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21845 Calvatia fenzlii Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7103 Allium sativum Species Amaryllidaceae 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]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16609 Ganoderma sinense Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO19048 Pinellia ternata Species Araceae 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]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21845 Calvatia fenzlii Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14964 Calvatia gigantea Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17030 Calvatia lilacina Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16609 Ganoderma sinense Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17030 Calvatia lilacina Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21845 Calvatia fenzlii Species Lycoperdaceae 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 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].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ka = 0.058 uM PMID[549664]
NPT1150 Individual Protein Carbonic anhydrase Methanobacterium thermoautotrophicum Ka = 19.2 uM PMID[549664]
NPT1145 Individual Protein Carbonic anhydrase Saccharomyces cerevisiae S288c Ka = 84.0 uM PMID[549664]
NPT1151 Individual Protein Carbonic anhydrase Candida glabrata CBS 138 Ka = 7.1 uM PMID[549664]
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens KA = 0.087 uM PMID[549668]
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens KA = 0.087 uM PMID[549669]
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens KA = 0.013 uM PMID[549672]
NPT1157 Individual Protein L-type amino acid transporter 1 Homo sapiens IC50 = 380000.0 nM PMID[549673]
NPT1157 Individual Protein L-type amino acid transporter 1 Homo sapiens Inhibition = 35.0 % PMID[549673]
NPT1157 Individual Protein L-type amino acid transporter 1 Homo sapiens Activity = 85.0 % PMID[549673]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 39810.7 nM PMID[549665]
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency n.a. 75.2 nM PMID[549666]
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens KA = 0.34 uM PMID[549668]
NPT2 Others Unspecified KA = 0.83 uM PMID[549668]
NPT2 Others Unspecified KA = 0.11 uM PMID[549669]
NPT2 Others Unspecified KA = 0.83 uM PMID[549669]
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens KA = 0.34 uM PMID[549669]
NPT2 Others Unspecified KA = 25.1 uM PMID[549670]
NPT2 Others Unspecified KA = 32.8 uM PMID[549671]
NPT2 Others Unspecified Kcat = 5.8 10'5/s PMID[549671]
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens KA = 0.04 uM PMID[549672]
NPT2 Others Unspecified KA = 1.27 uM PMID[549672]
NPT21652 SINGLE PROTEIN Carbonic anhydrase-like protein, putative Trypanosoma cruzi (strain CL Brener) KA = 2.8 uM PMID[549672]

☑ 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.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

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 NPC188867 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 NPC106551
1.0 High Similarity NPC281686
0.973 High Similarity NPC239697
0.9464 High Similarity NPC317784
0.9464 High Similarity NPC142638
0.9304 High Similarity NPC27581
0.9217 High Similarity NPC326079
0.9043 High Similarity NPC319950
0.9 High Similarity NPC161593
0.9 High Similarity NPC145888
0.9 High Similarity NPC16031
0.8926 High Similarity NPC325651
0.8814 High Similarity NPC142577
0.878 High Similarity NPC48909
0.871 High Similarity NPC88667
0.8571 High Similarity NPC56634
0.8519 High Similarity NPC245561
0.8519 High Similarity NPC125732
0.848 Intermediate Similarity NPC326966
0.8455 Intermediate Similarity NPC321561
0.8455 Intermediate Similarity NPC476353
0.844 Intermediate Similarity NPC52472
0.8387 Intermediate Similarity NPC296712
0.8333 Intermediate Similarity NPC293628
0.8333 Intermediate Similarity NPC145638
0.8333 Intermediate Similarity NPC290566
0.8333 Intermediate Similarity NPC122493
0.8333 Intermediate Similarity NPC10781
0.832 Intermediate Similarity NPC478147
0.8308 Intermediate Similarity NPC317741
0.8308 Intermediate Similarity NPC328137
0.8308 Intermediate Similarity NPC282087
0.8308 Intermediate Similarity NPC241086
0.8308 Intermediate Similarity NPC318984
0.8308 Intermediate Similarity NPC318028
0.8308 Intermediate Similarity NPC259800
0.8205 Intermediate Similarity NPC309808
0.8197 Intermediate Similarity NPC474862
0.8189 Intermediate Similarity NPC45191
0.8182 Intermediate Similarity NPC66518
0.8168 Intermediate Similarity NPC326860
0.8168 Intermediate Similarity NPC197239
0.8165 Intermediate Similarity NPC324569
0.8142 Intermediate Similarity NPC13495
0.8125 Intermediate Similarity NPC244866
0.8125 Intermediate Similarity NPC68055
0.8092 Intermediate Similarity NPC48202
0.8091 Intermediate Similarity NPC260000
0.8045 Intermediate Similarity NPC13696
0.8018 Intermediate Similarity NPC280869
0.7966 Intermediate Similarity NPC146422
0.7965 Intermediate Similarity NPC13426
0.7951 Intermediate Similarity NPC283760
0.7946 Intermediate Similarity NPC29601
0.7941 Intermediate Similarity NPC17760
0.7939 Intermediate Similarity NPC6913
0.7931 Intermediate Similarity NPC31274
0.7917 Intermediate Similarity NPC10286
0.7917 Intermediate Similarity NPC213
0.7863 Intermediate Similarity NPC326187
0.7846 Intermediate Similarity NPC470392
0.7826 Intermediate Similarity NPC67043
0.7807 Intermediate Similarity NPC178902
0.7807 Intermediate Similarity NPC164859
0.7797 Intermediate Similarity NPC222084
0.7788 Intermediate Similarity NPC155847
0.7788 Intermediate Similarity NPC289381
0.7786 Intermediate Similarity NPC243404
0.7768 Intermediate Similarity NPC107619
0.7759 Intermediate Similarity NPC317592
0.7739 Intermediate Similarity NPC8931
0.7739 Intermediate Similarity NPC261573
0.7739 Intermediate Similarity NPC120693
0.7704 Intermediate Similarity NPC91953
0.7687 Intermediate Similarity NPC238412
0.7686 Intermediate Similarity NPC118202
0.7669 Intermediate Similarity NPC6570
0.7667 Intermediate Similarity NPC48525
0.7667 Intermediate Similarity NPC17693
0.7658 Intermediate Similarity NPC81010
0.7658 Intermediate Similarity NPC32977
0.7634 Intermediate Similarity NPC257390
0.763 Intermediate Similarity NPC197921
0.7627 Intermediate Similarity NPC97811
0.7627 Intermediate Similarity NPC153690
0.7623 Intermediate Similarity NPC317254
0.7623 Intermediate Similarity NPC160179
0.7611 Intermediate Similarity NPC303611
0.7611 Intermediate Similarity NPC226096
0.7611 Intermediate Similarity NPC164514
0.7611 Intermediate Similarity NPC290515
0.7611 Intermediate Similarity NPC108606
0.7607 Intermediate Similarity NPC231705
0.7607 Intermediate Similarity NPC70843
0.7607 Intermediate Similarity NPC69332
0.7607 Intermediate Similarity NPC29989
0.7607 Intermediate Similarity NPC95178
0.7607 Intermediate Similarity NPC188677
0.7603 Intermediate Similarity NPC59387
0.7603 Intermediate Similarity NPC148969
0.76 Intermediate Similarity NPC169207
0.76 Intermediate Similarity NPC118522
0.76 Intermediate Similarity NPC115627
0.7597 Intermediate Similarity NPC305717
0.7594 Intermediate Similarity NPC470441
0.7583 Intermediate Similarity NPC227553
0.7583 Intermediate Similarity NPC163674
0.7581 Intermediate Similarity NPC85276
0.7576 Intermediate Similarity NPC328070
0.7574 Intermediate Similarity NPC469360
0.7563 Intermediate Similarity NPC234639
0.7563 Intermediate Similarity NPC258056
0.7561 Intermediate Similarity NPC82963
0.7544 Intermediate Similarity NPC12730
0.7542 Intermediate Similarity NPC226699
0.7542 Intermediate Similarity NPC29883
0.7542 Intermediate Similarity NPC142297
0.7542 Intermediate Similarity NPC228737
0.7541 Intermediate Similarity NPC221870
0.7537 Intermediate Similarity NPC109580
0.7519 Intermediate Similarity NPC124776
0.7518 Intermediate Similarity NPC241392
0.75 Intermediate Similarity NPC311737
0.75 Intermediate Similarity NPC319579
0.75 Intermediate Similarity NPC215351
0.75 Intermediate Similarity NPC20142
0.75 Intermediate Similarity NPC474149
0.75 Intermediate Similarity NPC38458
0.75 Intermediate Similarity NPC137096
0.75 Intermediate Similarity NPC470202
0.7483 Intermediate Similarity NPC473580
0.7481 Intermediate Similarity NPC242159
0.7481 Intermediate Similarity NPC473055
0.7481 Intermediate Similarity NPC313694
0.7481 Intermediate Similarity NPC473052
0.748 Intermediate Similarity NPC4665
0.7479 Intermediate Similarity NPC317305
0.7479 Intermediate Similarity NPC24101
0.7479 Intermediate Similarity NPC96224
0.7458 Intermediate Similarity NPC184658
0.7458 Intermediate Similarity NPC327481
0.7458 Intermediate Similarity NPC6984
0.7438 Intermediate Similarity NPC329011
0.7434 Intermediate Similarity NPC246679
0.7431 Intermediate Similarity NPC23167
0.7426 Intermediate Similarity NPC322526
0.7419 Intermediate Similarity NPC471928
0.7419 Intermediate Similarity NPC128249
0.7419 Intermediate Similarity NPC471925
0.7419 Intermediate Similarity NPC471924
0.7417 Intermediate Similarity NPC88141
0.7417 Intermediate Similarity NPC95172
0.7407 Intermediate Similarity NPC175313
0.7397 Intermediate Similarity NPC469243
0.7391 Intermediate Similarity NPC171843
0.7387 Intermediate Similarity NPC300017
0.7377 Intermediate Similarity NPC474584
0.7373 Intermediate Similarity NPC303141
0.7373 Intermediate Similarity NPC42383
0.7364 Intermediate Similarity NPC25493
0.7364 Intermediate Similarity NPC113460
0.736 Intermediate Similarity NPC471926
0.7355 Intermediate Similarity NPC21162
0.7355 Intermediate Similarity NPC252544
0.7355 Intermediate Similarity NPC321252
0.7344 Intermediate Similarity NPC268348
0.7339 Intermediate Similarity NPC197783
0.7333 Intermediate Similarity NPC17525
0.7328 Intermediate Similarity NPC253746
0.7321 Intermediate Similarity NPC45040
0.7317 Intermediate Similarity NPC26524
0.7317 Intermediate Similarity NPC109241
0.7315 Intermediate Similarity NPC265146
0.7311 Intermediate Similarity NPC187913
0.7311 Intermediate Similarity NPC1065
0.7308 Intermediate Similarity NPC171372
0.7302 Intermediate Similarity NPC104514
0.7302 Intermediate Similarity NPC273282
0.7302 Intermediate Similarity NPC63126
0.7302 Intermediate Similarity NPC161943
0.7302 Intermediate Similarity NPC474890
0.7302 Intermediate Similarity NPC311091
0.7302 Intermediate Similarity NPC328694
0.7302 Intermediate Similarity NPC471033
0.7299 Intermediate Similarity NPC471201
0.7297 Intermediate Similarity NPC242240
0.7297 Intermediate Similarity NPC318325
0.7297 Intermediate Similarity NPC280347
0.7297 Intermediate Similarity NPC258219
0.7297 Intermediate Similarity NPC123273
0.7297 Intermediate Similarity NPC177420
0.7295 Intermediate Similarity NPC114682
0.7295 Intermediate Similarity NPC212718
0.7295 Intermediate Similarity NPC177576
0.7288 Intermediate Similarity NPC147000
0.7288 Intermediate Similarity NPC304761
0.7288 Intermediate Similarity NPC150254
0.7288 Intermediate Similarity NPC226778
0.7281 Intermediate Similarity NPC257182
0.728 Intermediate Similarity NPC131192

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC188867 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
1.0 High Similarity NPD9568 Approved
0.9369 High Similarity NPD255 Approved
0.9369 High Similarity NPD256 Approved
0.9 High Similarity NPD9569 Approved
0.8908 High Similarity NPD196 Phase 1
0.8716 High Similarity NPD9610 Approved
0.8716 High Similarity NPD9608 Approved
0.871 High Similarity NPD259 Phase 1
0.8699 High Similarity NPD9537 Phase 1
0.8699 High Similarity NPD9536 Phase 1
0.8571 High Similarity NPD555 Phase 2
0.8548 High Similarity NPD3136 Phase 2
0.8548 High Similarity NPD9718 Approved
0.8455 Intermediate Similarity NPD258 Approved
0.8455 Intermediate Similarity NPD257 Approved
0.8333 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD9566 Approved
0.8308 Intermediate Similarity NPD1538 Phase 1
0.8308 Intermediate Similarity NPD1537 Approved
0.8308 Intermediate Similarity NPD1519 Approved
0.8308 Intermediate Similarity NPD9570 Approved
0.8168 Intermediate Similarity NPD1523 Approved
0.8168 Intermediate Similarity NPD1522 Approved
0.8154 Intermediate Similarity NPD1536 Approved
0.8083 Intermediate Similarity NPD318 Approved
0.8083 Intermediate Similarity NPD317 Approved
0.8062 Intermediate Similarity NPD825 Approved
0.8062 Intermediate Similarity NPD826 Approved
0.8017 Intermediate Similarity NPD1759 Phase 1
0.8015 Intermediate Similarity NPD1520 Approved
0.8015 Intermediate Similarity NPD1521 Approved
0.8 Intermediate Similarity NPD275 Approved
0.8 Intermediate Similarity NPD274 Approved
0.7983 Intermediate Similarity NPD9618 Approved
0.7983 Intermediate Similarity NPD9614 Approved
0.7966 Intermediate Similarity NPD9377 Approved
0.7966 Intermediate Similarity NPD9379 Approved
0.7955 Intermediate Similarity NPD6866 Clinical (unspecified phase)
0.7955 Intermediate Similarity NPD6867 Clinical (unspecified phase)
0.7934 Intermediate Similarity NPD1758 Phase 1
0.7895 Intermediate Similarity NPD7450 Phase 2
0.7891 Intermediate Similarity NPD2614 Approved
0.7883 Intermediate Similarity NPD6682 Clinical (unspecified phase)
0.7836 Intermediate Similarity NPD7978 Discontinued
0.7787 Intermediate Similarity NPD856 Approved
0.7787 Intermediate Similarity NPD16 Approved
0.7714 Intermediate Similarity NPD7523 Phase 3
0.771 Intermediate Similarity NPD5729 Clinical (unspecified phase)
0.7698 Intermediate Similarity NPD2561 Approved
0.7698 Intermediate Similarity NPD2562 Approved
0.7638 Intermediate Similarity NPD9622 Approved
0.7611 Intermediate Similarity NPD9609 Approved
0.7611 Intermediate Similarity NPD253 Approved
0.7611 Intermediate Similarity NPD9611 Approved
0.7611 Intermediate Similarity NPD9612 Approved
0.7606 Intermediate Similarity NPD3455 Phase 2
0.76 Intermediate Similarity NPD9384 Approved
0.76 Intermediate Similarity NPD9381 Approved
0.7591 Intermediate Similarity NPD2976 Clinical (unspecified phase)
0.7583 Intermediate Similarity NPD9508 Approved
0.7542 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7536 Intermediate Similarity NPD3400 Discontinued
0.75 Intermediate Similarity NPD9615 Approved
0.75 Intermediate Similarity NPD182 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD9613 Approved
0.75 Intermediate Similarity NPD9616 Approved
0.7462 Intermediate Similarity NPD7451 Discontinued
0.7448 Intermediate Similarity NPD8019 Approved
0.7448 Intermediate Similarity NPD7495 Discontinued
0.744 Intermediate Similarity NPD316 Approved
0.7385 Intermediate Similarity NPD1134 Approved
0.7385 Intermediate Similarity NPD1131 Approved
0.7385 Intermediate Similarity NPD1135 Approved
0.7385 Intermediate Similarity NPD3053 Approved
0.7385 Intermediate Similarity NPD1133 Approved
0.7385 Intermediate Similarity NPD3055 Approved
0.7385 Intermediate Similarity NPD1129 Approved
0.7372 Intermediate Similarity NPD2240 Approved
0.7372 Intermediate Similarity NPD2239 Approved
0.7317 Intermediate Similarity NPD2228 Approved
0.7317 Intermediate Similarity NPD2229 Approved
0.7317 Intermediate Similarity NPD2234 Approved
0.7288 Intermediate Similarity NPD315 Approved
0.7288 Intermediate Similarity NPD311 Approved
0.7288 Intermediate Similarity NPD309 Approved
0.7288 Intermediate Similarity NPD314 Approved
0.7288 Intermediate Similarity NPD10 Approved
0.7288 Intermediate Similarity NPD310 Approved
0.7239 Intermediate Similarity NPD601 Approved
0.7239 Intermediate Similarity NPD598 Approved
0.7239 Intermediate Similarity NPD597 Approved
0.7231 Intermediate Similarity NPD1755 Approved
0.7227 Intermediate Similarity NPD1040 Phase 2
0.7211 Intermediate Similarity NPD5355 Approved
0.7211 Intermediate Similarity NPD5356 Approved
0.72 Intermediate Similarity NPD1348 Approved
0.7197 Intermediate Similarity NPD9620 Approved
0.7197 Intermediate Similarity NPD2195 Approved
0.7197 Intermediate Similarity NPD2194 Approved
0.7197 Intermediate Similarity NPD9621 Approved
0.7197 Intermediate Similarity NPD9619 Approved
0.7193 Intermediate Similarity NPD2933 Approved
0.7193 Intermediate Similarity NPD2934 Approved
0.719 Intermediate Similarity NPD74 Approved
0.719 Intermediate Similarity NPD9266 Approved
0.7185 Intermediate Similarity NPD1132 Approved
0.7185 Intermediate Similarity NPD1136 Approved
0.7185 Intermediate Similarity NPD1130 Approved
0.7176 Intermediate Similarity NPD9634 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD5311 Approved
0.7176 Intermediate Similarity NPD5310 Approved
0.7167 Intermediate Similarity NPD1445 Approved
0.7167 Intermediate Similarity NPD1444 Approved
0.7165 Intermediate Similarity NPD9545 Approved
0.7156 Intermediate Similarity NPD111 Approved
0.7143 Intermediate Similarity NPD7596 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD2859 Approved
0.713 Intermediate Similarity NPD2860 Approved
0.712 Intermediate Similarity NPD747 Discontinued
0.7107 Intermediate Similarity NPD9264 Approved
0.7107 Intermediate Similarity NPD9267 Approved
0.7107 Intermediate Similarity NPD9263 Approved
0.7099 Intermediate Similarity NPD4659 Approved
0.7083 Intermediate Similarity NPD5348 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD3536 Discontinued
0.7077 Intermediate Similarity NPD1535 Discovery
0.7068 Intermediate Similarity NPD602 Approved
0.7068 Intermediate Similarity NPD599 Approved
0.7059 Intermediate Similarity NPD5745 Approved
0.7059 Intermediate Similarity NPD829 Discontinued
0.7043 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD5163 Phase 2
0.7034 Intermediate Similarity NPD9509 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD6390 Discontinued
0.7031 Intermediate Similarity NPD5303 Approved
0.7031 Intermediate Similarity NPD5304 Approved
0.7029 Intermediate Similarity NPD3054 Approved
0.7029 Intermediate Similarity NPD817 Approved
0.7029 Intermediate Similarity NPD823 Approved
0.7029 Intermediate Similarity NPD2568 Approved
0.7029 Intermediate Similarity NPD3052 Approved
0.7029 Intermediate Similarity NPD3528 Clinical (unspecified phase)
0.7023 Intermediate Similarity NPD1481 Phase 2
0.7009 Intermediate Similarity NPD9273 Approved
0.7009 Intermediate Similarity NPD9495 Approved
0.7008 Intermediate Similarity NPD9493 Approved
0.7007 Intermediate Similarity NPD2203 Discontinued
0.7 Intermediate Similarity NPD2688 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD3847 Discontinued
0.6992 Remote Similarity NPD4103 Phase 2
0.6992 Remote Similarity NPD1792 Phase 2
0.6992 Remote Similarity NPD4104 Clinical (unspecified phase)
0.6984 Remote Similarity NPD595 Approved
0.6984 Remote Similarity NPD593 Approved
0.6978 Remote Similarity NPD9279 Approved
0.6978 Remote Similarity NPD3554 Approved
0.6978 Remote Similarity NPD3553 Approved
0.6978 Remote Similarity NPD3555 Approved
0.6978 Remote Similarity NPD3552 Approved
0.6977 Remote Similarity NPD4504 Clinical (unspecified phase)
0.6974 Remote Similarity NPD8303 Discontinued
0.6972 Remote Similarity NPD9491 Approved
0.6963 Remote Similarity NPD600 Approved
0.6963 Remote Similarity NPD596 Approved
0.6949 Remote Similarity NPD3020 Approved
0.6949 Remote Similarity NPD9712 Approved
0.694 Remote Similarity NPD859 Approved
0.694 Remote Similarity NPD858 Approved
0.6935 Remote Similarity NPD3643 Approved
0.6935 Remote Similarity NPD189 Phase 3
0.6935 Remote Similarity NPD3644 Approved
0.6935 Remote Similarity NPD3642 Approved
0.6935 Remote Similarity NPD188 Approved
0.6934 Remote Similarity NPD6407 Approved
0.6934 Remote Similarity NPD6405 Approved
0.6934 Remote Similarity NPD520 Approved
0.6913 Remote Similarity NPD7118 Clinical (unspecified phase)
0.6912 Remote Similarity NPD5746 Approved
0.6905 Remote Similarity NPD1371 Approved
0.6905 Remote Similarity NPD1370 Approved
0.6905 Remote Similarity NPD1374 Approved
0.6905 Remote Similarity NPD1373 Approved
0.6899 Remote Similarity NPD1894 Discontinued
0.6899 Remote Similarity NPD2217 Approved
0.6899 Remote Similarity NPD2218 Phase 2
0.6899 Remote Similarity NPD2226 Clinical (unspecified phase)
0.6884 Remote Similarity NPD3062 Approved
0.6884 Remote Similarity NPD3059 Approved
0.6884 Remote Similarity NPD3061 Approved
0.6875 Remote Similarity NPD5162 Approved
0.687 Remote Similarity NPD3881 Discontinued
0.6866 Remote Similarity NPD1164 Approved
0.6864 Remote Similarity NPD9710 Approved
0.6864 Remote Similarity NPD9711 Approved
0.6861 Remote Similarity NPD2028 Clinical (unspecified phase)
0.6861 Remote Similarity NPD3056 Clinical (unspecified phase)
0.685 Remote Similarity NPD1793 Approved
0.685 Remote Similarity NPD1791 Approved
0.6846 Remote Similarity NPD4093 Discontinued
0.6842 Remote Similarity NPD9258 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

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