Natural Product: ENC003757

NPs Basic Information

Download MOL File
Name
5-Hydroxyvertinolide
Molecular Formula C14H18O5
IUPAC Name*
(5S)-4-hydroxy-5-[(4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one
SMILES
C/C=C/C=C/C(=O)CC([C@]1(C(=C(C(=O)O1)C)O)C)O
InChI
InChI=1S/C14H18O5/c1-4-5-6-7-10(15)8-11(16)14(3)12(17)9(2)13(18)19-14/h4-7,11,16-17H,8H2,1-3H3/b5-4+,7-6+/t11?,14-/m0/s1
InChIKey
MPGNEXMCCPAGHU-NFDMZGCTSA-N
Synonyms
5-hydroxyvertinolide
CAS NA
PubChem CID 139587751
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty alcohols

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: 266.29 ALogp: 1.2
HBD: 2 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.452

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.638 MDCK Permeability: 0.00002260
Pgp-inhibitor: 0.02 Pgp-substrate: 0.044
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.026

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.972 Plasma Protein Binding (PPB): 48.45%
Volume Distribution (VD): 0.509 Fu: 58.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.233
CYP2C19-inhibitor: 0.019 CYP2C19-substrate: 0.635
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.079
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.103
CYP3A4-inhibitor: 0.024 CYP3A4-substrate: 0.338

ADMET: Excretion

Clearance (CL): 8.848 Half-life (T1/2): 0.555

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.153
Drug-inuced Liver Injury (DILI): 0.408 AMES Toxicity: 0.294
Rat Oral Acute Toxicity: 0.65 Maximum Recommended Daily Dose: 0.904
Skin Sensitization: 0.628 Carcinogencity: 0.893
Eye Corrosion: 0.092 Eye Irritation: 0.09
Respiratory Toxicity: 0.946
*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.