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Name |
Terpinolene
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Molecular Formula | C10H16 | |
IUPAC Name* |
1-methyl-4-propan-2-ylidenecyclohexene
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SMILES |
CC1=CCC(=C(C)C)CC1
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InChI |
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
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InChIKey |
MOYAFQVGZZPNRA-UHFFFAOYSA-N
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Synonyms |
TERPINOLENE; 586-62-9; Isoterpinene; Terpinolen; alpha-Terpinolene; p-Mentha-1,4(8)-diene; 4-Isopropylidene-1-methylcyclohexene; 1,4(8)-p-Menthadiene; Nofmer TP; Cyclohexene, 1-methyl-4-(1-methylethylidene)-; Tereben; p-Menth-1,4(8)-diene; 1,4(8)-Terpadiene; 1-Methyl-4-(1-methylethylidene)cyclohexene; 1-Methyl-4-isopropylidene-1-cyclohexene; FEMA No. 3046; 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene; 1-methyl-4-propan-2-ylidenecyclohexene; p-Meth-1-en-8-yl-formate; 4-isopropylidene-1-methyl-cyclohexene; 1-Methyl-4-(1-methylethylidene)-1-cyclohexene; .gamma.-Terpinolene; delta-Terpinene; 1-methyl-4-(propan-2-ylidene)cyclohexene; CHEBI:9457; N9830X5KSL; Cyclohexene, 3-methyl-6-(1-methylethylidene)- (9CI); 1-methyl-4-(propan-2-ylidene)cyclohexene p-mentha-1,4(8)-diene; FEMA Number 3046; HSDB 5702; EINECS 209-578-0; UN2541; 1-METHYL-4-PROPAN-2-YLIDENE-CYCLOHEXENE; UNII-N9830X5KSL; AI3-24378; alpha -Terpinolene; .alpha.-Terpinolene; MFCD00049191; .alpha.- Terpinolen; Terpinolene 95 PFP; Terpinolene, >=90%; TERPINOLENE with GC; 1,4(8)-paramenthadiene; DSSTox_CID_7222; TERPINOLENE 95 C; TERPINOLENE [FHFI]; TERPINOLENE [HSDB]; bmse000504; EC 209-578-0; DSSTox_RID_78355; DSSTox_GSID_27222; CHEMBL454697; Terpinolene, analytical standard; DTXSID0027222; FEMA 3046; ZINC968225; Tox21_303268; AKOS028108377; LMPR0102090062; Terpinolene, technical, >=85% (GC); UN 2541; Terpinolene, purum, >=95.0% (GC); NCGC00256963-01; CAS-586-62-9; DB-053242; Terpinolene 1000 microg/mL in Isopropanol; 1-methyl-4-(1-methylethylidene)-cyclohexene; FT-0632449; T0817; Terpinolene [UN2541] [Flammable liquid]; C06075; EN300-125038; 1-Methyl-4-(1-methylethylidene)-1-cyclohexene #; 1-Methyl-4-(1-methylethylidene)cyclohexene, 9CI; Q-201793; Q2405051; 9LR
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CAS | 586-62-9 | |
PubChem CID | 11463 | |
ChEMBL ID | CHEMBL454697 |
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: | 136.23 | ALogp: | 2.8 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 10 | QED Weighted: | 0.438 |
Caco-2 Permeability: | -4.428 | MDCK Permeability: | 0.00001690 |
Pgp-inhibitor: | 0.159 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.96 |
30% Bioavailability (F30%): | 0.818 |
Blood-Brain-Barrier Penetration (BBB): | 0.314 | Plasma Protein Binding (PPB): | 95.54% |
Volume Distribution (VD): | 5.905 | Fu: | 4.59% |
CYP1A2-inhibitor: | 0.925 | CYP1A2-substrate: | 0.263 |
CYP2C19-inhibitor: | 0.361 | CYP2C19-substrate: | 0.602 |
CYP2C9-inhibitor: | 0.345 | CYP2C9-substrate: | 0.867 |
CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.254 |
CYP3A4-inhibitor: | 0.04 | CYP3A4-substrate: | 0.208 |
Clearance (CL): | 14.741 | Half-life (T1/2): | 0.416 |
hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.213 |
Drug-inuced Liver Injury (DILI): | 0.185 | AMES Toxicity: | 0.004 |
Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.032 |
Skin Sensitization: | 0.597 | Carcinogencity: | 0.874 |
Eye Corrosion: | 0.483 | Eye Irritation: | 0.977 |
Respiratory Toxicity: | 0.02 |
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001484 | ![]() |
0.545 | D0S7WX | ![]() |
0.183 | ||
ENC001813 | ![]() |
0.388 | D03KEK | ![]() |
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0.368 | D02DGU | ![]() |
0.178 | ||
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0.350 | D0G3PI | ![]() |
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0.350 | D00DKK | ![]() |
0.178 | ||
ENC000963 | ![]() |
0.350 | D0O1UZ | ![]() |
0.169 | ||
ENC000198 | ![]() |
0.317 | D0WO8W | ![]() |
0.167 | ||
ENC000197 | ![]() |
0.317 | D07BSQ | ![]() |
0.167 | ||
ENC001641 | ![]() |
0.308 | D0W6DG | ![]() |
0.164 | ||
ENC001981 | ![]() |
0.308 | D0V2JK | ![]() |
0.161 |