Natural Product: ENC003755

NPs Basic Information

Download MOL File
Name
[(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular Formula C34H52O6
IUPAC Name*
[(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES
C[C@@H](CCC(=C)C(C)C)[C@@H]1CC=C2[C@]1([C@@H]([C@H](C3=C2CC[C@H]4[C@]3(C[C@@H]([C@H](C4(C)C)OC(=O)C)O)C)O)OC(=O)C)C
InChI
InChI=1S/C34H52O6/c1-18(2)19(3)11-12-20(4)24-14-15-25-23-13-16-27-32(7,8)30(39-21(5)35)26(37)17-33(27,9)28(23)29(38)31(34(24,25)10)40-22(6)36/h15,18,20,24,26-27,29-31,37-38H,3,11-14,16-17H2,1-2,4-10H3/t20-,24-,26-,27+,29-,30+,31+,33+,34-/m0/s1
InChIKey
GTJJCCFMWDWZHD-MHNSYPGMSA-N
Synonyms
Integracide F
CAS NA
PubChem CID 139587717
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Ergostane steroids
          • Direct Parent: Ergostane steroids

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: 556.8 ALogp: 6.2
HBD: 2 HBA: 6
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 93.1 Aromatic Rings: 4
Heavy Atoms: 40 QED Weighted: 0.282

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.91 MDCK Permeability: 0.00001960
Pgp-inhibitor: 1 Pgp-substrate: 0.864
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.932
30% Bioavailability (F30%): 0.563

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.353 Plasma Protein Binding (PPB): 92.80%
Volume Distribution (VD): 1.479 Fu: 5.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.061
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.49
CYP2C9-inhibitor: 0.083 CYP2C9-substrate: 0.062
CYP2D6-inhibitor: 0.466 CYP2D6-substrate: 0.056
CYP3A4-inhibitor: 0.809 CYP3A4-substrate: 0.671

ADMET: Excretion

Clearance (CL): 3.753 Half-life (T1/2): 0.019

ADMET: Toxicity

hERG Blockers: 0.74 Human Hepatotoxicity (H-HT): 0.288
Drug-inuced Liver Injury (DILI): 0.519 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.921 Maximum Recommended Daily Dose: 0.921
Skin Sensitization: 0.384 Carcinogencity: 0.797
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.982
*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
ENC003485 0.833 D0X7XG 0.297
ENC003486 0.821 D0H2MO 0.297
ENC001119 0.821 D0Y7LD 0.252
ENC003487 0.783 D03ZTE 0.245
ENC002075 0.391 D0G3SH 0.245
ENC005630 0.357 D08BDT 0.244
ENC002119 0.338 D09WYX 0.244
ENC006069 0.338 D0OR2L 0.242
ENC002718 0.333 D0M4WA 0.237
ENC005968 0.329 D0G7KJ 0.236
*Note: the compound similarity was calculated by RDKIT.