Natural Product: ENC004745

NPs Basic Information

Download MOL File
Name
18-des-oxycytochalasin H
Molecular Formula C31H41NO4
IUPAC Name*
(16-benzyl-12-hydroxy-4,5,7,14-tetramethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl)acetate
SMILES
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)C=C(C)C(C)CC(C)CC=CC3C1O
InChI
InChI=1S/C31H41NO4/c1-18-11-10-14-25-29(34)22(5)21(4)28-26(17-24-12-8-7-9-13-24)32-30(35)31(25,28)27(36-23(6)33)16-20(3)19(2)15-18/h7-10,12-14,16,18-19,21,25-29,34H,5,11,15,17H2,1-4,6H3,(H,32,35)/b14-10+,20-16+/t18-,19?,21+,25-,26-,27+,28-,29+,31+/m0/s1
InChIKey
MCNZZUGTZRTMTL-VZWQHPLKSA-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: 491.67 ALogp: 5.0
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 75.6 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.441

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.863 MDCK Permeability: 0.00003500
Pgp-inhibitor: 0.254 Pgp-substrate: 0.038
Human Intestinal Absorption (HIA): 0.068 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.688 Plasma Protein Binding (PPB): 95.97%
Volume Distribution (VD): 1.227 Fu: 4.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.046 CYP1A2-substrate: 0.114
CYP2C19-inhibitor: 0.569 CYP2C19-substrate: 0.376
CYP2C9-inhibitor: 0.619 CYP2C9-substrate: 0.368
CYP2D6-inhibitor: 0.094 CYP2D6-substrate: 0.308
CYP3A4-inhibitor: 0.871 CYP3A4-substrate: 0.611

ADMET: Excretion

Clearance (CL): 7.088 Half-life (T1/2): 0.009

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.217
Drug-inuced Liver Injury (DILI): 0.458 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.872 Maximum Recommended Daily Dose: 0.629
Skin Sensitization: 0.02 Carcinogencity: 0.046
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.961
*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
ENC003300 0.752 D06CWH 0.253
ENC004341 0.750 D05VQI 0.252
ENC006059 0.750 D0IN7I 0.250
ENC004468 0.737 D0TB8C 0.248
ENC004026 0.709 D09NNH 0.247
ENC006133 0.679 D0V3ZA 0.247
ENC005175 0.650 D0OB1J 0.241
ENC005506 0.650 D0SP3D 0.241
ENC003763 0.650 D01TSI 0.240
ENC003331 0.635 D0UA0I 0.240
*Note: the compound similarity was calculated by RDKIT.