Natural Product: ENC003118

NPs Basic Information

Download MOL File
Name
(1R,2S,7S,8S,9S,10S)-2,6,6,9-tetramethyltetracyclo[5.4.0.02,9.08,10]undecane
Molecular Formula C15H24
IUPAC Name*
(1R,2S,7S,8S,9S,10S)-2,6,6,9-tetramethyltetracyclo[5.4.0.02,9.08,10]undecane
SMILES
C[C@]12CCCC([C@H]3[C@H]1C[C@H]4[C@@H]3[C@@]24C)(C)C
InChI
InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15+/m1/s1
InChIKey
WCEIQUQVIOGRBF-YLHZTVIJSA-N
Synonyms
Longicyclene; 1137-12-8
CAS 1137-12-8
PubChem CID 98459467
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: 204.35 ALogp: 5.0
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 5
Heavy Atoms: 15 QED Weighted: 0.536

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.607 MDCK Permeability: 0.00003290
Pgp-inhibitor: 0.05 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.433
30% Bioavailability (F30%): 0.656

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.691 Plasma Protein Binding (PPB): 87.25%
Volume Distribution (VD): 1.188 Fu: 17.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.795 CYP1A2-substrate: 0.478
CYP2C19-inhibitor: 0.338 CYP2C19-substrate: 0.913
CYP2C9-inhibitor: 0.289 CYP2C9-substrate: 0.144
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.283
CYP3A4-inhibitor: 0.474 CYP3A4-substrate: 0.462

ADMET: Excretion

Clearance (CL): 17.331 Half-life (T1/2): 0.105

ADMET: Toxicity

hERG Blockers: 0.617 Human Hepatotoxicity (H-HT): 0.264
Drug-inuced Liver Injury (DILI): 0.517 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.938 Maximum Recommended Daily Dose: 0.054
Skin Sensitization: 0.892 Carcinogencity: 0.622
Eye Corrosion: 0.992 Eye Irritation: 0.927
Respiratory Toxicity: 0.961
*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.