Natural Product: ENC005283

NPs Basic Information

Download MOL File
Name
16-Desacetylfusidic acid
Molecular Formula C29H46O5
IUPAC Name*
6-methyl-2-(3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)hept-5-enoicacid
SMILES
CC(C)=CCCC(C(=O)O)=C1C(O)CC2(C)C1CC(O)C1C3(C)CCC(O)C(C)C3CCC12C
InChI
InChI=1S/C29H46O5/c1-16(2)8-7-9-18(26(33)34)24-20-14-22(31)25-27(4)12-11-21(30)17(3)19(27)10-13-28(25,5)29(20,6)15-23(24)32/h8,17,19-23,25,30-32H,7,9-15H2,1-6H3,(H,33,34)/b24-18-/t17-,19-,20-,21+,22+,23-,25-,27-,28-,29-/m0/s1
InChIKey
ZYPQPWJLUKNCQX-OHXMNYGTSA-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: Steroids and steroid deri
        • Subclass: Hydroxysteroids
          • Direct Parent: 16-hydroxysteroids

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: 474.68 ALogp: 5.1
HBD: 4 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 98.0 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.322

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.208 MDCK Permeability: 0.00002140
Pgp-inhibitor: 0.038 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.615 20% Bioavailability (F20%): 0.11
30% Bioavailability (F30%): 0.501

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.912 Plasma Protein Binding (PPB): 96.80%
Volume Distribution (VD): 0.664 Fu: 3.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.577
CYP2C19-inhibitor: 0.006 CYP2C19-substrate: 0.921
CYP2C9-inhibitor: 0.038 CYP2C9-substrate: 0.933
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.189
CYP3A4-inhibitor: 0.055 CYP3A4-substrate: 0.073

ADMET: Excretion

Clearance (CL): 23.552 Half-life (T1/2): 0.122

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.59
Drug-inuced Liver Injury (DILI): 0.034 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.815 Maximum Recommended Daily Dose: 0.166
Skin Sensitization: 0.043 Carcinogencity: 0.034
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.163
*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
ENC001478 0.810 D0X7XG 0.810
ENC005284 0.633 D03ZTE 0.333
ENC002152 0.460 D0G3SH 0.333
ENC003780 0.401 D0OR2L 0.328
ENC005285 0.400 D0M4WA 0.321
ENC002467 0.399 D04SFH 0.293
ENC005155 0.397 D0I2SD 0.282
ENC003848 0.390 D00VZZ 0.281
ENC001918 0.370 D0KR5B 0.276
ENC002246 0.361 D08PIQ 0.271
*Note: the compound similarity was calculated by RDKIT.