Natural Product: ENC003890

NPs Basic Information

Download MOL File
Name
Saturnispol E
Molecular Formula C14H20O5
IUPAC Name*
(4S,6S)-6-[(1S,2E,4E)-1,6-dihydroxyhexa-2,4-dienyl]-3,4-dihydroxy-2,4-dimethylcyclohex-2-en-1-one
SMILES
CC1=C([C@@](C[C@H](C1=O)[C@H](/C=C/C=C/CO)O)(C)O)O
InChI
InChI=1S/C14H20O5/c1-9-12(17)10(8-14(2,19)13(9)18)11(16)6-4-3-5-7-15/h3-6,10-11,15-16,18-19H,7-8H2,1-2H3/b5-3+,6-4+/t10-,11-,14-/m0/s1
InChIKey
WRUJBTZLBJOFTK-AKSDXRFJSA-N
Synonyms
Saturnispol E
CAS NA
PubChem CID 139590670
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: 268.3 ALogp: -0.1
HBD: 4 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 98.0 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.571

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.369 MDCK Permeability: 0.00218410
Pgp-inhibitor: 0.001 Pgp-substrate: 0.859
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.021
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.392 Plasma Protein Binding (PPB): 21.24%
Volume Distribution (VD): 0.409 Fu: 65.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.006 CYP1A2-substrate: 0.657
CYP2C19-inhibitor: 0.014 CYP2C19-substrate: 0.285
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.767
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.124
CYP3A4-inhibitor: 0.039 CYP3A4-substrate: 0.127

ADMET: Excretion

Clearance (CL): 2.916 Half-life (T1/2): 0.797

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.186
Drug-inuced Liver Injury (DILI): 0.883 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.744 Maximum Recommended Daily Dose: 0.092
Skin Sensitization: 0.474 Carcinogencity: 0.886
Eye Corrosion: 0.938 Eye Irritation: 0.908
Respiratory Toxicity: 0.963
*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.