Natural Product: ENC000815

NPs Basic Information

Download MOL File
Name
6,10-Dimethylundecan-2-one
Molecular Formula C13H26O
IUPAC Name*
6,10-dimethylundecan-2-one
SMILES
CC(C)CCCC(C)CCCC(=O)C
InChI
InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3
InChIKey
RBGLEUBCAJNCTR-UHFFFAOYSA-N
Synonyms
6,10-Dimethylundecan-2-one; Hexahydropseudoionone; 2-Undecanone, 6,10-dimethyl-; 6,10-Dimethyl-2-undecanone; 1604-34-8; Tetrahydrogeranylacetone; Pseudoionone, hexahydro-; NSC-15338; 91TGG00357; UNII-91TGG00357; NSC15338; EINECS 216-509-8; EINECS 262-082-6; NSC 15338; AI3-15989; 2-Undecanone,10-dimethyl-; 60148-93-8; SCHEMBL117939; 6,10-dimethylundecane-2-one; DTXSID80862709; (1)-6,10-Dimethylundecan-2-one; STL562193; 2,6-DIMETHYLUNDECANE-10-ONE; AKOS006281602; CS-0263271; E85200; EN300-8588865; Q27271425
CAS 1604-34-8
PubChem CID 95495
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Ketones

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: 198.34 ALogp: 4.5
HBD: 0 HBA: 1
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.548

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.38 MDCK Permeability: 0.00001560
Pgp-inhibitor: 0.032 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.958
30% Bioavailability (F30%): 0.954

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.903 Plasma Protein Binding (PPB): 96.04%
Volume Distribution (VD): 1.21 Fu: 2.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.716 CYP1A2-substrate: 0.563
CYP2C19-inhibitor: 0.464 CYP2C19-substrate: 0.82
CYP2C9-inhibitor: 0.606 CYP2C9-substrate: 0.954
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.155
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.169

ADMET: Excretion

Clearance (CL): 7.597 Half-life (T1/2): 0.413

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.048
Drug-inuced Liver Injury (DILI): 0.15 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.017 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.69 Carcinogencity: 0.056
Eye Corrosion: 0.985 Eye Irritation: 0.97
Respiratory Toxicity: 0.094
*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
ENC001798 0.667 D00FSV 0.333
ENC001286 0.571 D03LGY 0.250
ENC000622 0.571 D00WUF 0.250
ENC000536 0.571 D0UU9Y 0.244
ENC000902 0.538 D0Y3KG 0.235
ENC000537 0.538 D09QEI 0.230
ENC000503 0.537 D0ZI4H 0.221
ENC000581 0.535 D0FD0H 0.220
ENC000354 0.517 D0D9NY 0.220
ENC001722 0.516 D0ZK8H 0.213
*Note: the compound similarity was calculated by RDKIT.