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Name |
Citronellyl acetate
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Molecular Formula | C12H22O2 | |
IUPAC Name* |
3,7-dimethyloct-6-enyl acetate
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SMILES |
CC(CCC=C(C)C)CCOC(=O)C
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InChI |
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
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InChIKey |
JOZKFWLRHCDGJA-UHFFFAOYSA-N
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Synonyms |
Citronellyl acetate; 150-84-5; Citronellol acetate; 3,7-Dimethyloct-6-en-1-yl acetate; 3,7-Dimethyl-6-octen-1-yl acetate; Acetic acid, citronellyl ester; 3,7-dimethyloct-6-enyl acetate; 1-Acetoxy-3,7-dimethyloct-6-ene; 6-Octen-1-ol, 3,7-dimethyl-, acetate; 3,7-Dimethyl-6-octen-1-ol acetate; 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate; 2-Octen-8-ol, 2,6-dimethyl-, acetate; FEMA No. 2311; NSC 4893; Acetic acid, 3,7-dimethyl-6-octen-1-yl ester; 3,7-Dimethyl-6-octen-1-yl ethanoate; CHEBI:70478; beta-citronellol acetate; beta-Citronellyl acetate; .beta.-Citronellyl acetate; (+/-)-Citronellyl acetate; IZ420RT3OY; 6-Octen-l-ol, 3,7-dimethyl-, acetate; NSC-4893; 67650-82-2; Citronellyl ethanoate; b-citronellyl acetate; Ctronellyl acetate (natural); EINECS 205-775-0; EINECS 266-837-0; UNII-IZ420RT3OY; BRN 1723886; Cephreine; Cephrol acetate; AI3-02039; Citronellylacetate; Citronellyl Extra; CitronellyI acetate; MFCD00015039; (1)-3,7-Dimethyloct-6-enyl acetate; DL-Citronellol acetate; Acetic acid citronellyl; EC 205-775-0; .beta.-Citronellol, acetate; 1-02-00-00065 (Beilstein Handbook Reference); CITRONELLYL ACETATE BRI; SCHEMBL157075; CHEMBL1453648; DTXSID5051739; 3,7-Dimethyl-6-octenyl acetate; FEMA 2311; HY-N7144A; CITRONELLYL ACETATE [FCC]; NSC4893; WLN: 1Y1&U3Y1&WOV1; CITRONELLYL ACETATE [FHFI]; CITRONELLYL ACETATE [INCI]; 3,7-dimethyl-6-octen-1yl acetate; BDBM50037054; s5827; 2-Octen-8-ol,6-dimethyl-, acetate; 6-Octen-1-ol,7-dimethyl-, acetate; AKOS015899521; CITRONELLYL ACETATE, (+/-)-; LMPR0102010015; Citronellyl acetate, analytical standard; Citronellyl acetate, >=95%, FCC, FG; NCGC00095623-01; AS-63841; acetic acid 3,7-dimethyl-6-octenyl ester; Acetic acid,7-dimethyl-6-octen-1-yl ester; DB-043064; CS-0099257; FT-0623967; D89326; A884131; Q-200868; Q27138814; 3,7-Dimethyl-6-octen-1-yl acetate;Citronellyl acetate
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CAS | 150-84-5 | |
PubChem CID | 9017 | |
ChEMBL ID | CHEMBL1453648 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
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 |
Molecular Weight: | 198.3 | ALogp: | 3.8 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
Heavy Atoms: | 14 | QED Weighted: | 0.475 |
Caco-2 Permeability: | -4.37 | MDCK Permeability: | 0.00002510 |
Pgp-inhibitor: | 0.311 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.905 |
30% Bioavailability (F30%): | 0.386 |
Blood-Brain-Barrier Penetration (BBB): | 0.842 | Plasma Protein Binding (PPB): | 92.74% |
Volume Distribution (VD): | 1.625 | Fu: | 8.45% |
CYP1A2-inhibitor: | 0.966 | CYP1A2-substrate: | 0.151 |
CYP2C19-inhibitor: | 0.449 | CYP2C19-substrate: | 0.531 |
CYP2C9-inhibitor: | 0.282 | CYP2C9-substrate: | 0.541 |
CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.11 |
CYP3A4-inhibitor: | 0.069 | CYP3A4-substrate: | 0.221 |
Clearance (CL): | 8.722 | Half-life (T1/2): | 0.372 |
hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.384 |
Drug-inuced Liver Injury (DILI): | 0.184 | AMES Toxicity: | 0.006 |
Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.019 |
Skin Sensitization: | 0.931 | Carcinogencity: | 0.22 |
Eye Corrosion: | 0.926 | Eye Irritation: | 0.983 |
Respiratory Toxicity: | 0.067 |
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