Natural Product: ENC005236

NPs Basic Information

Download MOL File
Name
hydrohelvolic acid
Molecular Formula C33H46O9
IUPAC Name*
2-(6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-hydroxy-6-methylheptanoicacid
SMILES
CC(=O)OC1CC2(C)C(CCC3C4(C)C=CC(=O)C(C)C4C(OC(C)=O)C(=O)C32C)C1=C(CCCC(C)(C)O)C(=O)O
InChI
InChI=1S/C33H46O9/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/h13,15,17,21,23-24,26-27,40H,9-12,14,16H2,1-8H3,(H,38,39)/b25-20-/t17-,21+,23+,24+,26-,27+,31-,32+,33-/m1/s1
InChIKey
WLRJWQXWJBEULT-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: 586.72 ALogp: 4.6
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: 0.309

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.295 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0.963 Pgp-substrate: 0.059
Human Intestinal Absorption (HIA): 0.476 20% Bioavailability (F20%): 0.929
30% Bioavailability (F30%): 0.537

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.901 Plasma Protein Binding (PPB): 87.90%
Volume Distribution (VD): 0.47 Fu: 12.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.092
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.707
CYP2C9-inhibitor: 0.033 CYP2C9-substrate: 0.12
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.051
CYP3A4-inhibitor: 0.344 CYP3A4-substrate: 0.316

ADMET: Excretion

Clearance (CL): 2.105 Half-life (T1/2): 0.325

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.061
Drug-inuced Liver Injury (DILI): 0.374 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.955 Maximum Recommended Daily Dose: 0.672
Skin Sensitization: 0.028 Carcinogencity: 0.378
Eye Corrosion: 0.006 Eye Irritation: 0.036
Respiratory Toxicity: 0.967
*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
ENC005233 1.000 D0X7XG 0.391
ENC005234 1.000 D0G7KJ 0.291
ENC004398 0.810 D01ZOG 0.276
ENC004400 0.810 D0X2LV 0.271
ENC005067 0.520 D09IEE 0.270
ENC004790 0.520 D0F7NQ 0.269
ENC001083 0.490 D08BDT 0.267
ENC006108 0.490 D0H2MO 0.264
ENC004795 0.480 D03SXE 0.261
ENC003459 0.480 D09WYX 0.259
*Note: the compound similarity was calculated by RDKIT.