Natural Product: ENC005285

NPs Basic Information

Download MOL File
Name
3β,20-dihydroxy-protosta-16,24-dien-29-oic acid
Molecular Formula C30H48O4
IUPAC Name*
3-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylicacid
SMILES
CC(C)=CCCC(C)(O)C1=CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C(=O)O)C3CCC12C
InChI
InChI=1S/C30H48O4/c1-19(2)9-8-15-29(6,34)21-12-17-27(4)20(21)10-11-22-26(3)16-14-24(31)30(7,25(32)33)23(26)13-18-28(22,27)5/h9,12,20,22-24,31,34H,8,10-11,13-18H2,1-7H3,(H,32,33)/t20-,22-,23+,24-,26+,27-,28-,29?,30+/m0/s1
InChIKey
VLDXQMCAKXKUGY-ZSFARPFBSA-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: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Triterpenoids
          • Direct Parent: Triterpenoids

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: 472.71 ALogp: 6.5
HBD: 3 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 77.8 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.401

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.228 MDCK Permeability: 0.00001570
Pgp-inhibitor: 0.003 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.074 20% Bioavailability (F20%): 0.675
30% Bioavailability (F30%): 0.098

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.968 Plasma Protein Binding (PPB): 98.37%
Volume Distribution (VD): 0.821 Fu: 3.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.269
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.903
CYP2C9-inhibitor: 0.074 CYP2C9-substrate: 0.362
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.11
CYP3A4-inhibitor: 0.145 CYP3A4-substrate: 0.179

ADMET: Excretion

Clearance (CL): 5.932 Half-life (T1/2): 0.024

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.204
Drug-inuced Liver Injury (DILI): 0.01 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.198 Maximum Recommended Daily Dose: 0.578
Skin Sensitization: 0.042 Carcinogencity: 0.195
Eye Corrosion: 0.003 Eye Irritation: 0.031
Respiratory Toxicity: 0.942
*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
ENC005284 0.471 D0X7XG 0.387
ENC002152 0.460 D0B4RU 0.292
ENC000865 0.412 D03MTN 0.281
ENC005283 0.400 D0Q6NZ 0.276
ENC001478 0.387 D03ZTE 0.273
ENC001833 0.376 D0G3SH 0.273
ENC002246 0.370 D0M4WA 0.272
ENC001918 0.361 D0W5LS 0.272
ENC001582 0.357 D0U3GL 0.267
ENC002119 0.346 D0I2SD 0.262
*Note: the compound similarity was calculated by RDKIT.