Natural Product: ENC002414

NPs Basic Information

Download MOL File
Name
Cyclonerotriol
Molecular Formula C15H28O3
IUPAC Name*
(E,6R)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-2-ene-1,6-diol
SMILES
C[C@H]1[C@@H](CC[C@@]1(C)O)[C@@](C)(CC/C=C(\C)/CO)O
InChI
InChI=1S/C15H28O3/c1-11(10-16)6-5-8-15(4,18)13-7-9-14(3,17)12(13)2/h6,12-13,16-18H,5,7-10H2,1-4H3/b11-6+/t12-,13+,14+,15+/m0/s1
InChIKey
QGUPPGVBDCWDSK-BSYVWGKESA-N
Synonyms
Cyclonerotriol; Cyclonerotriol-; 57689-00-6; 37C72E679V; (2E,6R)-6-((1R,2S,3R)-3-Hydroxy-2,3-dimethylcyclopentyl)-2-methyl-2-heptene-1,6-diol; (E,6R)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-2-ene-1,6-diol; 2-Heptene-1,6-diol, 6-((1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl)-2-methyl-, (2E,6R)-; UNII-37C72E679V; Q27896946; 2-HEPTENE-1,6-DIOL, 6-(3-HYDROXY-2,3-DIMETHYLCYCLOPENTYL)-2-METHYL-, (1R-(1.ALPHA.(2E,6R*),2.BETA.,3.BETA.))-; 2-Heptene-1,6-diol, 6-(3-hydroxy-2,3-dimethylcyclopentyl)-2-methyl-, (1R-(1alpha(2E,6R*),2beta,3beta))-
CAS 57689-00-6
PubChem CID 21596370
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: 256.38 ALogp: 2.0
HBD: 3 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.663

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.282 MDCK Permeability: 0.00002130
Pgp-inhibitor: 0.001 Pgp-substrate: 0.027
Human Intestinal Absorption (HIA): 0.34 20% Bioavailability (F20%): 0.064
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.955 Plasma Protein Binding (PPB): 71.42%
Volume Distribution (VD): 1.016 Fu: 30.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.308
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.791
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.216
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.119
CYP3A4-inhibitor: 0.042 CYP3A4-substrate: 0.233

ADMET: Excretion

Clearance (CL): 5.378 Half-life (T1/2): 0.807

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.036
Drug-inuced Liver Injury (DILI): 0.068 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.778 Carcinogencity: 0.028
Eye Corrosion: 0.91 Eye Irritation: 0.959
Respiratory Toxicity: 0.019
*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.