Natural Product: ENC005153

NPs Basic Information

Download MOL File
Name
6-deacetoxyhelvolic acid
Molecular Formula C33H48O9
IUPAC Name*
2-(6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-2,4,5,6,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-hydroxy-6-methylheptanoicacid
SMILES
CC(=O)OC1CC2(C)C(CCC3C4(C)CCC(=O)C(C)C4C(OC(C)=O)C(=O)C32C)C1=C(CCCC(C)(C)O)C(=O)O
InChI
InChI=1S/C33H48O9/c1-17-22(36)13-15-31(6)24-12-11-21-25(20(29(38)39)10-9-14-30(4,5)40)23(41-18(2)34)16-32(21,7)33(24,8)28(37)27(26(17)31)42-19(3)35/h17,21,23-24,26-27,40H,9-16H2,1-8H3,(H,38,39)/b25-20-/t17-,21+,23+,24+,26-,27+,31-,32+,33-/m1/s1
InChIKey
ITBJGRBIGKDZTI-GAZAAFLYSA-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: Oxosteroids
          • Direct Parent: Oxosteroids

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: 588.74 ALogp: 4.8
HBD: 2 HBA: 8
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 144.3 Aromatic Rings: 4
Heavy Atoms: 42 QED Weighted: 0.302

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.281 MDCK Permeability: 0.00001460
Pgp-inhibitor: 0.885 Pgp-substrate: 0.141
Human Intestinal Absorption (HIA): 0.45 20% Bioavailability (F20%): 0.045
30% Bioavailability (F30%): 0.872

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.91 Plasma Protein Binding (PPB): 84.18%
Volume Distribution (VD): 0.505 Fu: 16.76%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.092
CYP2C19-inhibitor: 0.007 CYP2C19-substrate: 0.793
CYP2C9-inhibitor: 0.04 CYP2C9-substrate: 0.209
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.074
CYP3A4-inhibitor: 0.114 CYP3A4-substrate: 0.191

ADMET: Excretion

Clearance (CL): 3.956 Half-life (T1/2): 0.326

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.072
Drug-inuced Liver Injury (DILI): 0.579 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.99 Maximum Recommended Daily Dose: 0.087
Skin Sensitization: 0.017 Carcinogencity: 0.126
Eye Corrosion: 0.014 Eye Irritation: 0.031
Respiratory Toxicity: 0.528
*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
ENC002467 0.803 D0X7XG 0.429
ENC005154 0.790 D0H2MO 0.272
ENC005236 0.790 D09IEE 0.270
ENC003848 0.756 D08BDT 0.267
ENC001480 0.630 D0X4RS 0.267
ENC005487 0.616 D01ZOG 0.261
ENC003484 0.559 D0G7KJ 0.259
ENC003780 0.547 D0X2LV 0.256
ENC005155 0.511 D0T2PL 0.253
ENC005151 0.433 D04SFH 0.252
*Note: the compound similarity was calculated by RDKIT.