Natural Product: ENC001921

NPs Basic Information

Download MOL File
Name
Vermixocin A
Molecular Formula C21H24O6
IUPAC Name*
6-hydroxy-2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
SMILES
CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C(CC(C)C)O)OC)C(=O)OC2
InChI
InChI=1S/C21H24O6/c1-11(2)7-15(22)14-5-6-17-18(20(14)25-4)21(24)26-10-13-8-12(3)9-16(23)19(13)27-17/h5-6,8-9,11,15,22-23H,7,10H2,1-4H3
InChIKey
UOWGLBYIKHMCIS-UHFFFAOYSA-N
Synonyms
Vermixocin A; 55303-92-9; 6-Hydroxy-2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one; MLS000876835; MEGxm0_000100; CHEMBL1482850; ACon0_000965; ACon1_001043; HMS2271J09; NCGC00169730-03; SMR000440585; L008625; BRD-A46837972-001-01-0; 156966-02-8; NCGC00169730-03_C21H24O6_5H,7H-Dibenzo[b,g][1,5]dioxocin-5-one, 11-hydroxy-3-(1-hydroxy-3-methylbutyl)-4-methoxy-9-methyl-
CAS 156966-02-8
PubChem CID 9842429
ChEMBL ID CHEMBL1482850
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Diarylethers

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: 372.4 ALogp: 3.7
HBD: 2 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 85.2 Aromatic Rings: 3
Heavy Atoms: 27 QED Weighted: 0.749

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.97 MDCK Permeability: 0.00002050
Pgp-inhibitor: 0.014 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.036 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.156 Plasma Protein Binding (PPB): 97.48%
Volume Distribution (VD): 0.566 Fu: 3.27%

ADMET: Metabolism

CYP1A2-inhibitor: 0.85 CYP1A2-substrate: 0.849
CYP2C19-inhibitor: 0.888 CYP2C19-substrate: 0.526
CYP2C9-inhibitor: 0.747 CYP2C9-substrate: 0.877
CYP2D6-inhibitor: 0.543 CYP2D6-substrate: 0.562
CYP3A4-inhibitor: 0.424 CYP3A4-substrate: 0.468

ADMET: Excretion

Clearance (CL): 11.895 Half-life (T1/2): 0.494

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.016
Drug-inuced Liver Injury (DILI): 0.178 AMES Toxicity: 0.331
Rat Oral Acute Toxicity: 0.708 Maximum Recommended Daily Dose: 0.931
Skin Sensitization: 0.791 Carcinogencity: 0.857
Eye Corrosion: 0.003 Eye Irritation: 0.705
Respiratory Toxicity: 0.521
*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
ENC000877 1.000 D04UTT 0.310
ENC004018 0.805 D0L1JW 0.294
ENC002005 0.773 D06GCK 0.288
ENC002739 0.724 D06GIP 0.288
ENC002740 0.724 D07MGA 0.286
ENC006148 0.724 D04TDQ 0.282
ENC004016 0.721 D02FCQ 0.277
ENC004017 0.682 D0Z1WA 0.272
ENC006147 0.644 D03DJL 0.268
ENC003674 0.625 D02LZB 0.263
*Note: the compound similarity was calculated by RDKIT.