NPs Basic Information

Name
Cycloneran-3,7,11-triol
Molecular Formula C15H30O3
IUPAC Name*
2-[(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylheptane-2,6-diol
SMILES
C[C@@H]1[C@H](CC[C@]1(C)O)C(C)(CCCC(C)(C)O)O
InChI
InChI=1S/C15H30O3/c1-11-12(7-10-14(11,4)17)15(5,18)9-6-8-13(2,3)16/h11-12,16-18H,6-10H2,1-5H3/t11-,12+,14+,15?/m1/s1
InChIKey
VBPRGBNBDPONAI-JNZNFYPTSA-N
Synonyms
Cycloneran-3,7,11-triol
CAS NA
PubChem CID 146682955
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: 258.4 ALogp: 1.9
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: 0.709

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.35 MDCK Permeability: 0.00001350
Pgp-inhibitor: 0.652 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.197

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.627 Plasma Protein Binding (PPB): 55.30%
Volume Distribution (VD): 0.795 Fu: 33.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.444
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.868
CYP2C9-inhibitor: 0.044 CYP2C9-substrate: 0.363
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.103
CYP3A4-inhibitor: 0.061 CYP3A4-substrate: 0.333

ADMET: Excretion

Clearance (CL): 10.105 Half-life (T1/2): 0.57

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.112
Drug-inuced Liver Injury (DILI): 0.037 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.169 Carcinogencity: 0.127
Eye Corrosion: 0.427 Eye Irritation: 0.903
Respiratory Toxicity: 0.015
*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.