Natural Product: ENC005710

NPs Basic Information

Download MOL File
Name
Eschscholin B
Molecular Formula C17H32O2
IUPAC Name*
3,3,13,14-tetramethyl-oxacyclotetradecan-4-one
SMILES
CC1CCCCCCCCC(=O)C(C)(C)COC1C
InChI
InChI=1S/C17H32O2/c1-14-11-9-7-5-6-8-10-12-16(18)17(3,4)13-19-15(14)2/h14-15H,5-13H2,1-4H3/t14-,15+/m0/s1
InChIKey
IUAKGCKVGJKYIV-LSDHHAIUSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Cyclic ketones

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: 268.44 ALogp: 4.8
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.605

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.728 MDCK Permeability: 0.00001170
Pgp-inhibitor: 0.664 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.996
30% Bioavailability (F30%): 0.961

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.79 Plasma Protein Binding (PPB): 94.95%
Volume Distribution (VD): 1.178 Fu: 3.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.153 CYP1A2-substrate: 0.822
CYP2C19-inhibitor: 0.286 CYP2C19-substrate: 0.883
CYP2C9-inhibitor: 0.268 CYP2C9-substrate: 0.824
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.17
CYP3A4-inhibitor: 0.148 CYP3A4-substrate: 0.221

ADMET: Excretion

Clearance (CL): 6.792 Half-life (T1/2): 0.489

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.263
Drug-inuced Liver Injury (DILI): 0.337 AMES Toxicity: 0.072
Rat Oral Acute Toxicity: 0.1 Maximum Recommended Daily Dose: 0.059
Skin Sensitization: 0.192 Carcinogencity: 0.089
Eye Corrosion: 0.025 Eye Irritation: 0.496
Respiratory Toxicity: 0.939
*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.