Natural Product: ENC005133

NPs Basic Information

Download MOL File
Name
phomopchalasin C7
Molecular Formula C30H41NO6
IUPAC Name*
(16-benzyl-2,5,14-trihydroxy-5,7,14,15-tetramethyl-18-oxo-17-azatricyclo[10.7.0.01,15]nonadeca-3,9-dien-13-yl)acetate
SMILES
CC(=O)OC1C2C=CCC(C)CC(C)(O)C=CC(O)C23C(=O)NC(Cc2ccccc2)C3C(C)C1(C)O
InChI
InChI=1S/C30H41NO6/c1-18-10-9-13-22-26(37-20(3)32)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(33)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,19-,22-,23-,24+,25-,26-,28-,29-,30+/m0/s1
InChIKey
VFHHCEJSZPPFQU-WRERFMELSA-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: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cytochalasans

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: 511.66 ALogp: 2.9
HBD: 4 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 116.1 Aromatic Rings: 4
Heavy Atoms: 37 QED Weighted: 0.363

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.951 MDCK Permeability: 0.00011575
Pgp-inhibitor: 0.367 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.204 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.92 Plasma Protein Binding (PPB): 80.33%
Volume Distribution (VD): 1.64 Fu: 25.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.125
CYP2C19-inhibitor: 0.068 CYP2C19-substrate: 0.673
CYP2C9-inhibitor: 0.128 CYP2C9-substrate: 0.535
CYP2D6-inhibitor: 0.018 CYP2D6-substrate: 0.109
CYP3A4-inhibitor: 0.856 CYP3A4-substrate: 0.535

ADMET: Excretion

Clearance (CL): 3.633 Half-life (T1/2): 0.049

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.079
Drug-inuced Liver Injury (DILI): 0.15 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.774 Maximum Recommended Daily Dose: 0.486
Skin Sensitization: 0.03 Carcinogencity: 0.041
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.121
*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
ENC003653 0.836 D06CWH 0.290
ENC002261 0.836 D05VQI 0.268
ENC003170 0.813 D0O5WP 0.259
ENC002762 0.748 D0F1EX 0.257
ENC005131 0.732 D03IKT 0.257
ENC004468 0.709 D0E9KA 0.253
ENC004243 0.699 D0R1BD 0.252
ENC005132 0.670 D08PIQ 0.252
ENC002763 0.667 D0V3ZA 0.251
ENC001922 0.664 D0SP3D 0.251
*Note: the compound similarity was calculated by RDKIT.