NPs Basic Information

Name
diaporthsin E
Molecular Formula C12H22O5
IUPAC Name*
2-hydroxyethyl7,9-dihydroxydec-4-enoate
SMILES
CC(O)CC(O)CC=CCCC(=O)OCCO
InChI
InChI=1S/C12H22O5/c1-10(14)9-11(15)5-3-2-4-6-12(16)17-8-7-13/h2-3,10-11,13-15H,4-9H2,1H3/b3-2+/t10-,11+/m1/s1
InChIKey
FBJWIYKRUNBNGH-NTYHVHHESA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 246.3 ALogp: 0.4
HBD: 3 HBA: 5
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.413

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.896 MDCK Permeability: 0.00344540
Pgp-inhibitor: 0 Pgp-substrate: 0.372
Human Intestinal Absorption (HIA): 0.543 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.953

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.375 Plasma Protein Binding (PPB): 16.21%
Volume Distribution (VD): 0.88 Fu: 71.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.097
CYP2C19-inhibitor: 0.019 CYP2C19-substrate: 0.254
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.425
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.074
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.156

ADMET: Excretion

Clearance (CL): 6.513 Half-life (T1/2): 0.915

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.027
Drug-inuced Liver Injury (DILI): 0.006 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.238
Skin Sensitization: 0.764 Carcinogencity: 0.182
Eye Corrosion: 0.114 Eye Irritation: 0.771
Respiratory Toxicity: 0.038
*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.