Natural Product: ENC001875

NPs Basic Information

Download MOL File
Name
Isochromophilone III
Molecular Formula C19H25ClO4
IUPAC Name*
(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILES
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]([C@@H]([C@H]2CO1)O)(C)O)Cl
InChI
InChI=1S/C19H25ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-9,11,15,17,21,23H,5,10H2,1-4H3/b7-6+,12-8+/t11-,15-,17+,19+/m0/s1
InChIKey
GJRRBURMULHWIH-WPHCLLNESA-N
Synonyms
Isochromophilone III; 167173-89-9; (7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one; FO 32161; 6H-2-Benzopyran-6-one, 5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-1,7,8,8a-tetrahydro-7,8-dihydroxy-7-methyl; 6H-2-Benzopyran-6-one, 5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-1,7,8,8a-tetrahydro-7,8-dihydroxy-7-methyl-
CAS 167173-89-9
PubChem CID 6450548
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

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: 352.8 ALogp: 3.6
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 24 QED Weighted: 0.75

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.555 MDCK Permeability: 0.00002050
Pgp-inhibitor: 0.006 Pgp-substrate: 0.733
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.484 Plasma Protein Binding (PPB): 96.19%
Volume Distribution (VD): 2.739 Fu: 3.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.283 CYP1A2-substrate: 0.211
CYP2C19-inhibitor: 0.129 CYP2C19-substrate: 0.853
CYP2C9-inhibitor: 0.1 CYP2C9-substrate: 0.17
CYP2D6-inhibitor: 0.123 CYP2D6-substrate: 0.188
CYP3A4-inhibitor: 0.635 CYP3A4-substrate: 0.311

ADMET: Excretion

Clearance (CL): 6.374 Half-life (T1/2): 0.679

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.128
Drug-inuced Liver Injury (DILI): 0.972 AMES Toxicity: 0.613
Rat Oral Acute Toxicity: 0.943 Maximum Recommended Daily Dose: 0.993
Skin Sensitization: 0.945 Carcinogencity: 0.427
Eye Corrosion: 0.868 Eye Irritation: 0.941
Respiratory Toxicity: 0.973
*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
ENC005431 0.819 D0S7WX 0.198
ENC005432 0.781 D06AEO 0.195
ENC001877 0.744 D00DKK 0.194
ENC001871 0.744 D0G3PI 0.194
ENC001884 0.703 D02DGU 0.194
ENC005595 0.655 D0C8HR 0.192
ENC003435 0.630 D0H6VY 0.190
ENC001876 0.600 D04ATM 0.188
ENC005596 0.581 D0E9KA 0.187
ENC005433 0.573 D0B1IP 0.186
*Note: the compound similarity was calculated by RDKIT.