Natural Product: ENC001871

NPs Basic Information

Download MOL File
Name
Isochromophilone VIII
Molecular Formula C21H27ClO5
IUPAC Name*
[5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
SMILES
CCC(C)/C=C(\C)/C=C/C1=CC2=C(C(=O)C(C(C2CO1)OC(=O)C)(C)O)Cl
InChI
InChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+
InChIKey
MMOJJYPBNVVCGY-NJHPPEEMSA-N
Synonyms
Isochromophilone VIII; 175773-90-7; [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate; FO-4164 VIII; 6H-2-Benzopyran-6-one, 8-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-1,7,8,8a-tetrahydro-7-hydroxy-7-methyl-
CAS 175773-90-7
PubChem CID 6443572
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 394.9 ALogp: 4.1
HBD: 1 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 2
Heavy Atoms: 27 QED Weighted: 0.549

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.587 MDCK Permeability: 0.00001470
Pgp-inhibitor: 0.023 Pgp-substrate: 0.371
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.031
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.873 Plasma Protein Binding (PPB): 95.56%
Volume Distribution (VD): 2.682 Fu: 5.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.107 CYP1A2-substrate: 0.116
CYP2C19-inhibitor: 0.215 CYP2C19-substrate: 0.847
CYP2C9-inhibitor: 0.192 CYP2C9-substrate: 0.098
CYP2D6-inhibitor: 0.209 CYP2D6-substrate: 0.12
CYP3A4-inhibitor: 0.877 CYP3A4-substrate: 0.722

ADMET: Excretion

Clearance (CL): 6.328 Half-life (T1/2): 0.394

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.091
Drug-inuced Liver Injury (DILI): 0.973 AMES Toxicity: 0.555
Rat Oral Acute Toxicity: 0.852 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.85 Carcinogencity: 0.455
Eye Corrosion: 0.323 Eye Irritation: 0.709
Respiratory Toxicity: 0.974
*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
ENC001877 1.000 D05QDC 0.225
ENC001875 0.744 D0G3PI 0.224
ENC005596 0.742 D00DKK 0.224
ENC005595 0.729 D02DGU 0.224
ENC005431 0.616 D0B1IP 0.224
ENC005432 0.586 D0S7WX 0.217
ENC001884 0.558 D0E9KA 0.213
ENC002178 0.548 D02CNR 0.211
ENC001876 0.511 D0H2MO 0.210
ENC001841 0.500 D0V2JK 0.207
*Note: the compound similarity was calculated by RDKIT.