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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.