Natural Product: ENC003125

NPs Basic Information

Download MOL File
Name
(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
Molecular Formula C15H28O
IUPAC Name*
(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
SMILES
C[C@H]1CC[C@@H]2[C@H](C1)[C@H](CC[C@@]2(C)O)C(C)C
InChI
InChI=1S/C15H28O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h10-14,16H,5-9H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
InChIKey
RYSZDRWMTKGBFI-NJVJYBDUSA-N
Synonyms
alpha-muurolol
CAS NA
PubChem CID 100949538
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: 224.38 ALogp: 4.4
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: 0.694

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.492 MDCK Permeability: 0.00004890
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.037
30% Bioavailability (F30%): 0.596

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.144 Plasma Protein Binding (PPB): 96.19%
Volume Distribution (VD): 1.438 Fu: 2.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.389 CYP1A2-substrate: 0.721
CYP2C19-inhibitor: 0.161 CYP2C19-substrate: 0.942
CYP2C9-inhibitor: 0.383 CYP2C9-substrate: 0.848
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.265
CYP3A4-inhibitor: 0.125 CYP3A4-substrate: 0.39

ADMET: Excretion

Clearance (CL): 7.315 Half-life (T1/2): 0.327

ADMET: Toxicity

hERG Blockers: 0.059 Human Hepatotoxicity (H-HT): 0.066
Drug-inuced Liver Injury (DILI): 0.459 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.014 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.721 Carcinogencity: 0.039
Eye Corrosion: 0.99 Eye Irritation: 0.981
Respiratory Toxicity: 0.052
*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.