NPs Basic Information

Name
Cyclonerodiol
Molecular Formula C15H28O2
IUPAC Name*
(1R,2S,3R)-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentan-1-ol
SMILES
C[C@H]1[C@@H](CC[C@@]1(C)O)[C@@](C)(CCC=C(C)C)O
InChI
InChI=1S/C15H28O2/c1-11(2)7-6-9-15(5,17)13-8-10-14(4,16)12(13)3/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13+,14+,15+/m0/s1
InChIKey
ZBJPVPFEDGYYBD-GBJTYRQASA-N
Synonyms
Cyclonerodiol; 28834-06-2; 4ZP8FLH4RC; UNII-4ZP8FLH4RC; DTXSID80183022; (1R,2S,3R)-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentan-1-ol; Cyclopentanemethanol, 3-hydroxy-alpha,2,3-trimethyl-alpha-(4-methyl-3-penten-1-yl)-, (alphaR,1R,2S,3R)-; Cyclopentanemethanol, 3-hydroxy-alpha,2,3-trimethyl-alpha-(4-methyl-3-pentenyl)-, (1R-(1alpha(R*),2beta,3beta))-
CAS 28834-06-2
PubChem CID 168840
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 240.38 ALogp: 3.2
HBD: 2 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.728

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.307 MDCK Permeability: 0.00001970
Pgp-inhibitor: 0.551 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.895
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.214 Plasma Protein Binding (PPB): 91.63%
Volume Distribution (VD): 1.35 Fu: 6.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.126 CYP1A2-substrate: 0.389
CYP2C19-inhibitor: 0.126 CYP2C19-substrate: 0.883
CYP2C9-inhibitor: 0.078 CYP2C9-substrate: 0.776
CYP2D6-inhibitor: 0.029 CYP2D6-substrate: 0.112
CYP3A4-inhibitor: 0.066 CYP3A4-substrate: 0.233

ADMET: Excretion

Clearance (CL): 8.19 Half-life (T1/2): 0.345

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.257
Drug-inuced Liver Injury (DILI): 0.079 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.469 Carcinogencity: 0.101
Eye Corrosion: 0.898 Eye Irritation: 0.965
Respiratory Toxicity: 0.022
*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.