Natural Product: ENC005500

NPs Basic Information

Download MOL File
Name
hydroxyseiridin
Molecular Formula C12H20O4
IUPAC Name*
3-(1,6-dihydroxyheptyl)-4-methyl-2H-furan-5-one
SMILES
CC1=C(C(O)CCCCC(C)O)COC1=O
InChI
InChI=1S/C12H20O4/c1-8(13)5-3-4-6-11(14)10-7-16-12(15)9(10)2/h8,11,13-14H,3-7H2,1-2H3
InChIKey
DCUDDTMRYXTTLF-UHFFFAOYSA-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: 228.29 ALogp: 1.2
HBD: 2 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.745 MDCK Permeability: 0.00001290
Pgp-inhibitor: 0.001 Pgp-substrate: 0.285
Human Intestinal Absorption (HIA): 0.08 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.137

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.687 Plasma Protein Binding (PPB): 84.57%
Volume Distribution (VD): 3.959 Fu: 23.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.058 CYP1A2-substrate: 0.758
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.225
CYP2C9-inhibitor: 0.021 CYP2C9-substrate: 0.813
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.501
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.155

ADMET: Excretion

Clearance (CL): 12.858 Half-life (T1/2): 0.871

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.168
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.811 Maximum Recommended Daily Dose: 0.284
Skin Sensitization: 0.345 Carcinogencity: 0.886
Eye Corrosion: 0.009 Eye Irritation: 0.198
Respiratory Toxicity: 0.076
*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.