Natural Product: ENC001165

NPs Basic Information

Download MOL File
Name
Cyclopentane, 4-pentenylidene
Molecular Formula C10H16
IUPAC Name*
pent-4-enylidenecyclopentane
SMILES
C=CCCC=C1CCCC1
InChI
InChI=1S/C10H16/c1-2-3-4-7-10-8-5-6-9-10/h2,7H,1,3-6,8-9H2
InChIKey
UYISGPPEYKFIKW-UHFFFAOYSA-N
Synonyms
Cyclopentane, 4-pentenylidene; 3-[(Z)-2-Phenylethenyl]cholestan-2-one
CAS NA
PubChem CID 523531
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Branched unsaturated hydr
          • Direct Parent: Branched unsaturated hydr

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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: 136.23 ALogp: 3.3
HBD: 0 HBA: 0
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.403

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.426 MDCK Permeability: 0.00002140
Pgp-inhibitor: 0.119 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.933
30% Bioavailability (F30%): 0.968

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.838 Plasma Protein Binding (PPB): 95.11%
Volume Distribution (VD): 1.899 Fu: 2.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.917 CYP1A2-substrate: 0.379
CYP2C19-inhibitor: 0.393 CYP2C19-substrate: 0.333
CYP2C9-inhibitor: 0.325 CYP2C9-substrate: 0.872
CYP2D6-inhibitor: 0.116 CYP2D6-substrate: 0.86
CYP3A4-inhibitor: 0.25 CYP3A4-substrate: 0.168

ADMET: Excretion

Clearance (CL): 7.013 Half-life (T1/2): 0.407

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.091
Drug-inuced Liver Injury (DILI): 0.036 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.513
Skin Sensitization: 0.919 Carcinogencity: 0.903
Eye Corrosion: 0.548 Eye Irritation: 0.985
Respiratory Toxicity: 0.192
*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.