Natural Product: ENC002613

NPs Basic Information

Download MOL File
Name
Chaetoviridin G
Molecular Formula C23H25ClO5
IUPAC Name*
(6aS,9R,9aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILES
CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@@H](C(=O)O3)C(=O)/C(=C/C)/C)C)Cl
InChI
InChI=1S/C23H25ClO5/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/h7-12,17-18H,6H2,1-5H3/b9-8+,13-7+/t12-,17+,18+,23-/m0/s1
InChIKey
GFTHCZMPYKVNIC-GETGECRZSA-N
Synonyms
Chaetoviridin G; Chaetomugilin O; CHEBI:67619; CHEMBL1802158; Q27136086; (6aS,9R,9aS)-5-chloro-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione
CAS NA
PubChem CID 44250068
ChEMBL ID CHEMBL1802158
*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: 416.9 ALogp: 4.3
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: -4.685 MDCK Permeability: 0.00001620
Pgp-inhibitor: 0.049 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.347
30% Bioavailability (F30%): 0.249

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.98 Plasma Protein Binding (PPB): 78.21%
Volume Distribution (VD): 2.435 Fu: 14.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.96 CYP1A2-substrate: 0.544
CYP2C19-inhibitor: 0.948 CYP2C19-substrate: 0.547
CYP2C9-inhibitor: 0.862 CYP2C9-substrate: 0.03
CYP2D6-inhibitor: 0.899 CYP2D6-substrate: 0.026
CYP3A4-inhibitor: 0.96 CYP3A4-substrate: 0.481

ADMET: Excretion

Clearance (CL): 5.936 Half-life (T1/2): 0.051

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.927
Drug-inuced Liver Injury (DILI): 0.698 AMES Toxicity: 0.087
Rat Oral Acute Toxicity: 0.915 Maximum Recommended Daily Dose: 0.879
Skin Sensitization: 0.953 Carcinogencity: 0.846
Eye Corrosion: 0.112 Eye Irritation: 0.088
Respiratory Toxicity: 0.981
*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
ENC002611 0.816 D0E9KA 0.203
ENC002612 0.630 D0C1SF 0.202
ENC002525 0.608 D04KTZ 0.189
ENC002532 0.574 D0R2KJ 0.187
ENC002533 0.558 D0Q2AT 0.187
ENC002529 0.554 D0WY9N 0.186
ENC002778 0.520 D0O6KE 0.183
ENC002610 0.520 D02GAC 0.181
ENC005878 0.505 D0R6RC 0.180
ENC005844 0.505 D0WN0U 0.179
*Note: the compound similarity was calculated by RDKIT.