Natural Product: ENC003096

NPs Basic Information

Download MOL File
Name
Cedr-8(15)-en-10-ol
Molecular Formula C15H24O
IUPAC Name*
3,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-10-ol
SMILES
CC1CC2C(C3CC2(C1)C(CC3=C)O)(C)C
InChI
InChI=1S/C15H24O/c1-9-5-12-14(3,4)11-8-15(12,7-9)13(16)6-10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3
InChIKey
AMKBQMGYEXAYAA-UHFFFAOYSA-N
Synonyms
cedr-8(15)-en-10-ol
CAS NA
PubChem CID 91749627
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Cyclic alcohols and deriv

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: 220.35 ALogp: 3.3
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.608

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.629 MDCK Permeability: 0.00002580
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.044
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.972 Plasma Protein Binding (PPB): 61.80%
Volume Distribution (VD): 1.37 Fu: 30.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.065 CYP1A2-substrate: 0.21
CYP2C19-inhibitor: 0.069 CYP2C19-substrate: 0.798
CYP2C9-inhibitor: 0.149 CYP2C9-substrate: 0.696
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.737
CYP3A4-inhibitor: 0.045 CYP3A4-substrate: 0.202

ADMET: Excretion

Clearance (CL): 13.021 Half-life (T1/2): 0.071

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.179
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.338 Maximum Recommended Daily Dose: 0.795
Skin Sensitization: 0.03 Carcinogencity: 0.035
Eye Corrosion: 0.018 Eye Irritation: 0.323
Respiratory Toxicity: 0.933
*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.