Natural Product: ENC005421

NPs Basic Information

Download MOL File
Name
isocromophilone F
Molecular Formula C24H27ClO6
IUPAC Name*
8-chloro-11-(3,5-dimethylhepta-1,3-dienyl)-2-hydroxy-3-(1-hydroxyethylidene)-6-methyl-4-methylidene-5,12,14-trioxatetracyclo[7.5.0.01,13.02,6]tetradeca-8,10-dien-7-one
SMILES
C=C1OC2(C)C(=O)C(Cl)=C3C=C(C=CC(C)=CC(C)CC)OC4OC34C2(O)C1=C(C)O
InChI
InChI=1S/C24H27ClO6/c1-7-12(2)10-13(3)8-9-16-11-17-19(25)20(27)22(6)24(28,23(17)21(29-16)31-23)18(14(4)26)15(5)30-22/h8-12,21,26,28H,5,7H2,1-4,6H3/b9-8+,13-10+,18-14+/t12-,21+,22-,23+,24+/m0/s1
InChIKey
ORFKRRJVUMRDKZ-BZKCTLPLSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Cyclohexenones

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: 446.93 ALogp: 4.5
HBD: 2 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 88.5 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.359

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.714 MDCK Permeability: 0.00001600
Pgp-inhibitor: 0.979 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.919
30% Bioavailability (F30%): 0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.615 Plasma Protein Binding (PPB): 88.06%
Volume Distribution (VD): 2.828 Fu: 5.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.119 CYP1A2-substrate: 0.781
CYP2C19-inhibitor: 0.846 CYP2C19-substrate: 0.883
CYP2C9-inhibitor: 0.589 CYP2C9-substrate: 0.015
CYP2D6-inhibitor: 0.306 CYP2D6-substrate: 0.086
CYP3A4-inhibitor: 0.917 CYP3A4-substrate: 0.927

ADMET: Excretion

Clearance (CL): 4.144 Half-life (T1/2): 0.05

ADMET: Toxicity

hERG Blockers: 0.206 Human Hepatotoxicity (H-HT): 0.967
Drug-inuced Liver Injury (DILI): 0.91 AMES Toxicity: 0.938
Rat Oral Acute Toxicity: 0.959 Maximum Recommended Daily Dose: 0.917
Skin Sensitization: 0.904 Carcinogencity: 0.923
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.955
*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
ENC001876 0.455 D05QDC 0.205
ENC002178 0.449 D0B1IP 0.195
ENC001875 0.441 D0G3PI 0.193
ENC001877 0.435 D00DKK 0.193
ENC001871 0.435 D02DGU 0.193
ENC002010 0.425 D0S7WX 0.186
ENC001841 0.422 D0WY9N 0.171
ENC004682 0.400 D0E9KA 0.170
ENC005594 0.395 D0H6VY 0.167
ENC005595 0.386 D0C1SF 0.165
*Note: the compound similarity was calculated by RDKIT.