Natural Product: ENC002525

NPs Basic Information

Download MOL File
Name
Chaetoviridin E
Molecular Formula C23H23ClO5
IUPAC Name*
(6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILES
CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)/C(=C/C)/C)C2=CO1)C)Cl
InChI
InChI=1S/C23H23ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12H,6H2,1-5H3/b9-8+,13-7+/t12-,23-/m0/s1
InChIKey
XEBNYZYYHZZSJR-IIWQDEIUSA-N
Synonyms
Chaetoviridin E; CHEBI:67614; Chaetoviridine E; CHEMBL1802154; Q27136081; (6aS)-5-chloro-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H-furo[2,3-h]isochromene-6,8(6aH)-dione; (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
CAS NA
PubChem CID 25108108
ChEMBL ID CHEMBL1802154
*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: 414.9 ALogp: 4.2
HBD: 0 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 69.7 Aromatic Rings: 3
Heavy Atoms: 29 QED Weighted: 0.357

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.791 MDCK Permeability: 0.00001850
Pgp-inhibitor: 0.859 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.48
30% Bioavailability (F30%): 0.498

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.255 Plasma Protein Binding (PPB): 81.80%
Volume Distribution (VD): 2.251 Fu: 8.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.968 CYP1A2-substrate: 0.68
CYP2C19-inhibitor: 0.963 CYP2C19-substrate: 0.252
CYP2C9-inhibitor: 0.942 CYP2C9-substrate: 0.033
CYP2D6-inhibitor: 0.97 CYP2D6-substrate: 0.01
CYP3A4-inhibitor: 0.97 CYP3A4-substrate: 0.268

ADMET: Excretion

Clearance (CL): 3.075 Half-life (T1/2): 0.196

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.964
Drug-inuced Liver Injury (DILI): 0.968 AMES Toxicity: 0.906
Rat Oral Acute Toxicity: 0.951 Maximum Recommended Daily Dose: 0.941
Skin Sensitization: 0.946 Carcinogencity: 0.943
Eye Corrosion: 0.003 Eye Irritation: 0.049
Respiratory Toxicity: 0.963
*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
ENC001874 0.736 D0C1SF 0.212
ENC002010 0.733 D0WY9N 0.212
ENC004761 0.708 D0O6KE 0.202
ENC003626 0.654 D02GAC 0.189
ENC004762 0.654 D0R6RC 0.188
ENC002613 0.608 D0E9KA 0.185
ENC004682 0.598 D0F4ZY 0.183
ENC005420 0.577 D06FVX 0.180
ENC002612 0.563 D0WN0U 0.179
ENC001841 0.531 D07ESC 0.179
*Note: the compound similarity was calculated by RDKIT.