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Name |
Citronellyl formate
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Molecular Formula | C11H20O2 | |
IUPAC Name* |
3,7-dimethyloct-6-enyl formate
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SMILES |
CC(CCC=C(C)C)CCOC=O
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InChI |
InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
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InChIKey |
DZNVIZQPWLDQHI-UHFFFAOYSA-N
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Synonyms |
Citronellyl formate; 105-85-1; 3,7-dimethyloct-6-en-1-yl formate; 6-OCTEN-1-OL, 3,7-DIMETHYL-, FORMATE; Citronellol formate; Formic acid, citronellyl ester; Citronellyl methanoate; 2,6-Dimethyl-2-octen-8-yl formate; 3,7-Dimethyl-6-octen-1-yl formate; 3,7-dimethyloct-6-enyl formate; FEMA No. 2314; Formic acid, 3,7-dimethyl-6-octen-1-yl ester; (+)-3,7-Dimethyloct-6-enyl formate; (-)-3,7-Dimethyloct-6-enyl formate; (1)-3,7-Dimethyloct-6-enyl formate; 3,7-Dimethyl-6-octen-1-yl methanoate; 93919-91-6; 7B1MY2BRDK; 6-Octen-1-ol, 3,7-dimethyl-, 1-formate; CHEBI:31406; NSC-46117; 93919-93-8; EINECS 203-338-9; EINECS 300-075-2; UNII-7B1MY2BRDK; NSC 46117; Citronellol formate (6CI); BRN 1723215; AI3-24239; Citronelyl formate; EINECS 300-076-8; EINECS 300-078-9; 6-Octen-1-ol,3,7-dimethyl-, 1-formate; Citronellyl formate, FCC; DSSTox_CID_24772; DSSTox_RID_80463; DSSTox_GSID_44772; Formic acid citronellyl ester; 2-02-00-00032 (Beilstein Handbook Reference); 3,7-Dimethyl-6-octen--yl; SCHEMBL416782; CHEMBL3184928; DTXSID1044772; FEMA 2314; CITRONELLYL FORMATE [FCC]; WLN: VHO2Y1&3UY1&1; CITRONELLYL FORMATE [FHFI]; (+/-)-CITRONELLYL FORMATE; NSC46117; 3,7-Dimethyl-6-octenyl formate #; Tox21_301031; 6-Octen-1-ol,7-dimethyl-, formate; AKOS016009786; 2, 6-Dimethyl-2-octen-8-yl formate; CITRONELLYL FORMATE, (+/-)-; LMPR0102010014; NCGC00248262-01; NCGC00254933-01; 6-Octen-1-ol,3,7-dimethyl-,1-formate; AS-62928; CAS-105-85-1; Formic acid,7-dimethyl-6-octen-1-yl ester; CS-0186751; FT-0623969; (+)-Formic acid 3,7-dimethyl-6-octenyl ester; (?)-Formic acid 3,7-dimethyl-6-octenyl ester; W-109390; Q27114304
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CAS | 93919-91-6 | |
PubChem CID | 7778 | |
ChEMBL ID | CHEMBL3184928 |
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: | 184.27 | 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: | 13 | QED Weighted: | 0.342 |
Caco-2 Permeability: | -4.408 | MDCK Permeability: | 0.00002610 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.016 |
30% Bioavailability (F30%): | 0.019 |
Blood-Brain-Barrier Penetration (BBB): | 0.995 | Plasma Protein Binding (PPB): | 85.18% |
Volume Distribution (VD): | 2.389 | Fu: | 8.73% |
CYP1A2-inhibitor: | 0.961 | CYP1A2-substrate: | 0.214 |
CYP2C19-inhibitor: | 0.525 | CYP2C19-substrate: | 0.569 |
CYP2C9-inhibitor: | 0.283 | CYP2C9-substrate: | 0.63 |
CYP2D6-inhibitor: | 0.055 | CYP2D6-substrate: | 0.155 |
CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.186 |
Clearance (CL): | 10.43 | Half-life (T1/2): | 0.357 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.697 |
Drug-inuced Liver Injury (DILI): | 0.093 | AMES Toxicity: | 0.006 |
Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.03 |
Skin Sensitization: | 0.935 | Carcinogencity: | 0.441 |
Eye Corrosion: | 0.664 | Eye Irritation: | 0.93 |
Respiratory Toxicity: | 0.176 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000319 | ![]() |
0.636 | D0M1PQ | ![]() |
0.419 | ||
ENC000311 | ![]() |
0.600 | D0ZK8H | ![]() |
0.222 | ||
ENC000230 | ![]() |
0.600 | D0Y3KG | ![]() |
0.220 | ||
ENC001649 | ![]() |
0.458 | D09XWD | ![]() |
0.220 | ||
ENC000846 | ![]() |
0.452 | D05XQE | ![]() |
0.218 | ||
ENC003366 | ![]() |
0.451 | D0Q9HF | ![]() |
0.200 | ||
ENC001434 | ![]() |
0.362 | D04MWJ | ![]() |
0.192 | ||
ENC001424 | ![]() |
0.362 | D0U5CE | ![]() |
0.185 | ||
ENC001150 | ![]() |
0.346 | D03LGG | ![]() |
0.185 | ||
ENC000145 | ![]() |
0.333 | D03VFL | ![]() |
0.177 |