Natural Product: ENC004903

NPs Basic Information

Download MOL File
Name
diaportone B
Molecular Formula C12H20O
IUPAC Name*
2,5-dimethyl-3-pentan-2-ylcyclopent-2-en-1-one
SMILES
CCCC(C)C1=C(C)C(=O)C(C)C1
InChI
InChI=1S/C12H20O/c1-5-6-8(2)11-7-9(3)12(13)10(11)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKey
ZMUMDFJBPADLLL-IUCAKERBSA-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: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Monocyclic monoterpenoids

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: 180.29 ALogp: 3.3
HBD: 0 HBA: 1
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.639

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.438 MDCK Permeability: 0.00002290
Pgp-inhibitor: 0.24 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.84
30% Bioavailability (F30%): 0.037

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.935 Plasma Protein Binding (PPB): 94.22%
Volume Distribution (VD): 3.391 Fu: 4.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.439 CYP1A2-substrate: 0.703
CYP2C19-inhibitor: 0.164 CYP2C19-substrate: 0.884
CYP2C9-inhibitor: 0.125 CYP2C9-substrate: 0.6
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.436
CYP3A4-inhibitor: 0.09 CYP3A4-substrate: 0.337

ADMET: Excretion

Clearance (CL): 10.351 Half-life (T1/2): 0.549

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.281
Drug-inuced Liver Injury (DILI): 0.939 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.593 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.464 Carcinogencity: 0.275
Eye Corrosion: 0.971 Eye Irritation: 0.918
Respiratory Toxicity: 0.759
*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.