Natural Product: ENC002770

NPs Basic Information

Download MOL File
Name
Xylarenone C, (rel)-
Molecular Formula C26H40O5
IUPAC Name*
[(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2,4,6-trimethyloctanoate
SMILES
CCC(C)CC(C)CC(C)C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@]3([C@@H]2O3)C(=C)CO)C)C
InChI
InChI=1S/C26H40O5/c1-8-15(2)11-16(3)12-17(4)23(29)30-21-10-9-18(5)25(7)20(21)13-22(28)26(19(6)14-27)24(25)31-26/h13,15-18,21,24,27H,6,8-12,14H2,1-5,7H3/t15?,16?,17?,18-,21+,24+,25+,26-/m0/s1
InChIKey
CVLZBOJHINAXHY-VAXWEKKDSA-N
Synonyms
Xylarenone C; Xylarenone C, (rel)-; CHEMBL1813183; CHEBI:69732; BDBM50349829; Q27138077
CAS NA
PubChem CID 53344593
ChEMBL ID CHEMBL1813183
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 432.6 ALogp: 5.3
HBD: 1 HBA: 5
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 76.1 Aromatic Rings: 3
Heavy Atoms: 31 QED Weighted: 0.312

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.834 MDCK Permeability: 0.00002460
Pgp-inhibitor: 0.868 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.087
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.908 Plasma Protein Binding (PPB): 56.51%
Volume Distribution (VD): 0.939 Fu: 52.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.05 CYP1A2-substrate: 0.18
CYP2C19-inhibitor: 0.177 CYP2C19-substrate: 0.879
CYP2C9-inhibitor: 0.273 CYP2C9-substrate: 0.034
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.042
CYP3A4-inhibitor: 0.878 CYP3A4-substrate: 0.779

ADMET: Excretion

Clearance (CL): 8.639 Half-life (T1/2): 0.888

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.249
Drug-inuced Liver Injury (DILI): 0.63 AMES Toxicity: 0.728
Rat Oral Acute Toxicity: 0.134 Maximum Recommended Daily Dose: 0.772
Skin Sensitization: 0.968 Carcinogencity: 0.533
Eye Corrosion: 0.864 Eye Irritation: 0.879
Respiratory Toxicity: 0.973
*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.