Natural Product: ENC002263

NPs Basic Information

Download MOL File
Name
Dihydrocumambrin A
Molecular Formula C17H24O5
IUPAC Name*
(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) acetate
SMILES
CC1C2C(CC(C3CC=C(C3C2OC1=O)C)(C)O)OC(=O)C
InChI
InChI=1S/C17H24O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,9,11-15,20H,6-7H2,1-4H3
InChIKey
ACKIMLHJQRKFGM-UHFFFAOYSA-N
Synonyms
Dihydrocumambrin A; CHEBI:174948; (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]uran-4-yl) acetate
CAS 20482-39-7
PubChem CID 13895575
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Guaianolides and derivati

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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NPs Physi-Chem Properties

Molecular Weight: 308.4 ALogp: 1.5
HBD: 1 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.595

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.678 MDCK Permeability: 0.00009650
Pgp-inhibitor: 0.026 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.609 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.95

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.974 Plasma Protein Binding (PPB): 50.27%
Volume Distribution (VD): 0.953 Fu: 42.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.035 CYP1A2-substrate: 0.103
CYP2C19-inhibitor: 0.017 CYP2C19-substrate: 0.723
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.097
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.143
CYP3A4-inhibitor: 0.195 CYP3A4-substrate: 0.307

ADMET: Excretion

Clearance (CL): 11.449 Half-life (T1/2): 0.274

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.865
Drug-inuced Liver Injury (DILI): 0.682 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.785 Maximum Recommended Daily Dose: 0.218
Skin Sensitization: 0.042 Carcinogencity: 0.106
Eye Corrosion: 0.005 Eye Irritation: 0.023
Respiratory Toxicity: 0.067
*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.