Natural Product: ENC000613

NPs Basic Information

Download MOL File
Name
6,6-Dimethylbicyclo[3.1.1]heptan-2-one
Molecular Formula C9H14O
IUPAC Name*
6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILES
CC1(C2CCC(=O)C1C2)C
InChI
InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3
InChIKey
XZFDKWMYCUEKSS-UHFFFAOYSA-N
Synonyms
6,6-Dimethylbicyclo[3.1.1]heptan-2-one; Nopinone; 24903-95-5; Nopinon; beta-Pinone; .beta.-Pinone; Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-; 2-Norpinanone, 6,6-dimethyl-; 6,6-Dimethylbicyclo(3.1.1)heptan-2-one; Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-; MFCD08447116; NSC-250997; EINECS 246-520-3; 6,6-dimethyl-bicyclo[3.1.1]heptan-2-one; NSC 135004; (1R)-(+)-Norinone; Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-, (1R)-; 2-Norpinanone,6-dimethyl-; SCHEMBL720591; DTXSID20865173; CHEBI:181453; NSC135004; NSC250997; AKOS004907716; NSC-135004; SB45077; LS-13665; SY211609; Bicyclo[3.1.1]heptan-2-one,6-dimethyl-; DB-013534; CS-0101275; FT-0639485; EN300-182727; A936770; (1R)-6,6-DIMETHYLDICYCLO[3.1.1]HEPTAN-2-ONE
CAS 24903-95-5
PubChem CID 32735
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: Monoterpenoids
          • Direct Parent: Bicyclic monoterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 138.21 ALogp: 1.6
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 3
Heavy Atoms: 10 QED Weighted: 0.503

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.483 MDCK Permeability: 0.00002540
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.972 Plasma Protein Binding (PPB): 46.78%
Volume Distribution (VD): 0.882 Fu: 49.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.095 CYP1A2-substrate: 0.343
CYP2C19-inhibitor: 0.07 CYP2C19-substrate: 0.782
CYP2C9-inhibitor: 0.215 CYP2C9-substrate: 0.873
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.825
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 13.867 Half-life (T1/2): 0.471

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.168
Drug-inuced Liver Injury (DILI): 0.125 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.092 Maximum Recommended Daily Dose: 0.419
Skin Sensitization: 0.128 Carcinogencity: 0.047
Eye Corrosion: 0.912 Eye Irritation: 0.936
Respiratory Toxicity: 0.531
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000482 0.636 D0H1QY 0.333
ENC000153 0.421 D0V8HA 0.283
ENC002084 0.400 D04DJN 0.229
ENC001814 0.366 D0K0EK 0.211
ENC005520 0.366 D06XMU 0.211
ENC002228 0.357 D0U3GL 0.205
ENC000151 0.350 D0Z1XD 0.205
ENC001898 0.333 D0D2VS 0.205
ENC000481 0.333 D0I5DS 0.205
ENC000830 0.333 D0A2AJ 0.203
*Note: the compound similarity was calculated by RDKIT.