Natural Product: ENC004911

NPs Basic Information

Download MOL File
Name
3β-O-cis-p-coumaroyl-2α-hydroxy-urs-12-en-28-oic acid
Molecular Formula C32H40O6
IUPAC Name*
11-hydroxy-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picene-4a-carboxylicacid
SMILES
O=C(C=Cc1ccc(O)cc1)OC1CC2CCC3C4CCC5(C(=O)O)CCCCC5C4=CCC3C2CC1O
InChI
InChI=1S/C32H40O6/c33-21-8-4-19(5-9-21)6-13-30(35)38-29-17-20-7-10-22-23(26(20)18-28(29)34)11-12-25-24(22)14-16-32(31(36)37)15-2-1-3-27(25)32/h4-6,8-9,12-13,20,22-24,26-29,33-34H,1-3,7,10-11,14-18H2,(H,36,37)/b13-6-
InChIKey
KIXCVUNIUPFFMJ-MLPAPPSSSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Cinnamic acids and deriva
        • Subclass: Hydroxycinnamic acids and
          • Direct Parent: Coumaric acid esters

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 520.67 ALogp: 5.7
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 104.1 Aromatic Rings: 6
Heavy Atoms: 38 QED Weighted: 0.261

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.303 MDCK Permeability: 0.00000337
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.77 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.162 Plasma Protein Binding (PPB): 98.94%
Volume Distribution (VD): 0.767 Fu: 0.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.064 CYP1A2-substrate: 0.3
CYP2C19-inhibitor: 0.079 CYP2C19-substrate: 0.37
CYP2C9-inhibitor: 0.223 CYP2C9-substrate: 0.982
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.485
CYP3A4-inhibitor: 0.336 CYP3A4-substrate: 0.293

ADMET: Excretion

Clearance (CL): 2.246 Half-life (T1/2): 0.07

ADMET: Toxicity

hERG Blockers: 0.193 Human Hepatotoxicity (H-HT): 0.215
Drug-inuced Liver Injury (DILI): 0.02 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.086 Maximum Recommended Daily Dose: 0.884
Skin Sensitization: 0.112 Carcinogencity: 0.225
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.919
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001543 0.313 D0U0XD 0.295
ENC001471 0.313 D0KN2M 0.288
ENC001917 0.294 D0Z1FX 0.254
ENC001942 0.279 D0TB8C 0.248
ENC001420 0.268 D03DXN 0.248
ENC004910 0.256 D08QMX 0.248
ENC001582 0.249 D04UZT 0.247
ENC002216 0.245 D03CEF 0.245
ENC005350 0.243 D07VBA 0.245
ENC003767 0.242 D02RXG 0.235
*Note: the compound similarity was calculated by RDKIT.