Natural Product: ENC002065

NPs Basic Information

Download MOL File
Name
trans-Calamenen-10-ol
Molecular Formula C15H22O
IUPAC Name*
(1R,4S)-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-ol
SMILES
CC1=CC2=C(C=C1)[C@](CC[C@H]2C(C)C)(C)O
InChI
InChI=1S/C15H22O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h5-6,9-10,12,16H,7-8H2,1-4H3/t12-,15+/m0/s1
InChIKey
MTOMOICLIZNIAM-SWLSCSKDSA-N
Synonyms
trans-calamenen-10-ol; Calamenen-10alpha-ol; SCHEMBL3307741; Q67880125
CAS NA
PubChem CID 10798883
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: 218.33 ALogp: 3.5
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.739

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.401 MDCK Permeability: 0.00001580
Pgp-inhibitor: 0.416 Pgp-substrate: 0.058
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.99
30% Bioavailability (F30%): 0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.4 Plasma Protein Binding (PPB): 90.76%
Volume Distribution (VD): 3.071 Fu: 9.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.33 CYP1A2-substrate: 0.904
CYP2C19-inhibitor: 0.629 CYP2C19-substrate: 0.936
CYP2C9-inhibitor: 0.388 CYP2C9-substrate: 0.886
CYP2D6-inhibitor: 0.056 CYP2D6-substrate: 0.844
CYP3A4-inhibitor: 0.238 CYP3A4-substrate: 0.789

ADMET: Excretion

Clearance (CL): 7.346 Half-life (T1/2): 0.183

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.16
Drug-inuced Liver Injury (DILI): 0.166 AMES Toxicity: 0.121
Rat Oral Acute Toxicity: 0.137 Maximum Recommended Daily Dose: 0.448
Skin Sensitization: 0.15 Carcinogencity: 0.2
Eye Corrosion: 0.028 Eye Irritation: 0.305
Respiratory Toxicity: 0.055
*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.