1',2'-Dihydro-gamma-carotene
| Internal ID | 216c739a-198e-4d17-8ed2-40dde975d2f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Carotenes |
| IUPAC Name | 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-1,3,3-trimethylcyclohexene |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)C)/C)/C |
| InChI | InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,19-20,22-27,29-30,32H,13,17-18,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ |
| InChI Key | QEGVGQAQPZTQFE-BXOLYSJBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H58 |
| Molecular Weight | 538.90 g/mol |
| Exact Mass | 538.453851850 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 15.00 |
| Atomic LogP (AlogP) | 12.85 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-1,3,3-trimethylcyclohexene |
| 2-((1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl)-1,3,3-trimethylcyclohexene |
| RefChem:70643 |
| 198413-30-8 |
| SCHEMBL5135422 |
| CHEBI:80166 |
| LMPR01070162 |
| Q27149277 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.7151 | 71.51% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5560 | 55.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.5312 | 53.12% |
| OATP1B3 inhibitior | - | 0.4545 | 45.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8741 | 87.41% |
| P-glycoprotein substrate | - | 0.6955 | 69.55% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.7951 | 79.51% |
| CYP3A4 inhibition | - | 0.9272 | 92.72% |
| CYP2C9 inhibition | - | 0.9066 | 90.66% |
| CYP2C19 inhibition | - | 0.9084 | 90.84% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.8753 | 87.53% |
| CYP2C8 inhibition | - | 0.7396 | 73.96% |
| CYP inhibitory promiscuity | - | 0.5894 | 58.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Warning | 0.4929 | 49.29% |
| Eye corrosion | - | 0.8271 | 82.71% |
| Eye irritation | - | 0.9209 | 92.09% |
| Skin irritation | + | 0.6483 | 64.83% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.6140 | 61.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9512 | 95.12% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5946 | 59.46% |
| skin sensitisation | + | 0.9415 | 94.15% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5284 | 52.84% |
| Acute Oral Toxicity (c) | III | 0.8217 | 82.17% |
| Estrogen receptor binding | + | 0.7941 | 79.41% |
| Androgen receptor binding | + | 0.7491 | 74.91% |
| Thyroid receptor binding | + | 0.7514 | 75.14% |
| Glucocorticoid receptor binding | + | 0.6251 | 62.51% |
| Aromatase binding | - | 0.7407 | 74.07% |
| PPAR gamma | + | 0.6865 | 68.65% |
| Honey bee toxicity | - | 0.8988 | 89.88% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.16% | 89.63% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 93.87% | 91.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.46% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 91.81% | 95.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.74% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 91.40% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.01% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.04% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.06% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.92% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.65% | 96.47% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.30% | 95.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.92% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.66% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.31% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.70% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.66% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 16061276 |
| LOTUS | LTS0261865 |
| wikiData | Q27149277 |