Natural Product: ENC002778

NPs Basic Information

Download MOL File
Name
11-Epi-Chaetomugilin I
Molecular Formula C22H27ClO5
IUPAC Name*
(7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one
SMILES
C/C=C(\C)/C(=O)C[C@H]1C2=COC(=CC2=C(C(=O)[C@@]1(C)O)Cl)/C=C/[C@H](C)[C@@H](C)O
InChI
InChI=1S/C22H27ClO5/c1-6-12(2)19(25)10-18-17-11-28-15(8-7-13(3)14(4)24)9-16(17)20(23)21(26)22(18,5)27/h6-9,11,13-14,18,24,27H,10H2,1-5H3/b8-7+,12-6+/t13-,14+,18-,22-/m0/s1
InChIKey
BYFBAJVBSPNIFS-FLPRNSHASA-N
Synonyms
11-Epi-Chaetomugilin I; CHEMBL1797232; HY-N10206; CS-0372707
CAS NA
PubChem CID 53358201
ChEMBL ID CHEMBL1797232
*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: 406.9 ALogp: 2.4
HBD: 2 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 2
Heavy Atoms: 28 QED Weighted: 0.638

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.554 MDCK Permeability: 0.00002100
Pgp-inhibitor: 0.03 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.024

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.938 Plasma Protein Binding (PPB): 77.55%
Volume Distribution (VD): 1.626 Fu: 13.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.897 CYP1A2-substrate: 0.517
CYP2C19-inhibitor: 0.801 CYP2C19-substrate: 0.781
CYP2C9-inhibitor: 0.687 CYP2C9-substrate: 0.069
CYP2D6-inhibitor: 0.861 CYP2D6-substrate: 0.027
CYP3A4-inhibitor: 0.92 CYP3A4-substrate: 0.485

ADMET: Excretion

Clearance (CL): 3.604 Half-life (T1/2): 0.36

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.908
Drug-inuced Liver Injury (DILI): 0.402 AMES Toxicity: 0.036
Rat Oral Acute Toxicity: 0.934 Maximum Recommended Daily Dose: 0.919
Skin Sensitization: 0.915 Carcinogencity: 0.955
Eye Corrosion: 0.009 Eye Irritation: 0.107
Respiratory Toxicity: 0.983
*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
ENC002610 1.000 D0E9KA 0.228
ENC002612 0.802 D0JE2E 0.200
ENC002777 0.724 D0L5FY 0.200
ENC005844 0.663 D03KIA 0.199
ENC005878 0.663 D0HD9K 0.188
ENC002611 0.638 D06REO 0.188
ENC002178 0.604 D02GAC 0.186
ENC005437 0.591 D0R6RC 0.185
ENC002613 0.520 D01MML 0.184
ENC001876 0.516 D01CKY 0.182
*Note: the compound similarity was calculated by RDKIT.