3,4-Didehydrorhodopin
| Internal ID | eea3fc6b-ec33-4025-8675-4b8aeb258fc5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol |
| SMILES (Canonical) | CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C)C)C)C |
| SMILES (Isomeric) | CC(=CCC/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)/C=C/CC(C)(C)O)/C)/C)/C)C |
| InChI | InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ |
| InChI Key | YNXUITAACINYQG-VWQKURAKSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C40H56O |
| Molecular Weight | 552.90 g/mol |
| Exact Mass | 552.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 14.20 |
| Atomic LogP (AlogP) | 11.91 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| 3,4-Dehydrorhodopin |
| (3E)-3,4-didehydrorhodopin |
| 1-hydroxy-3,4-didehydro-1,2-dihydrolycopene |
| 1-Hydroxy-3,4-didehydrolycopene/ 3,4-Dehydrorhodopin/ 3,4-Didehydrorhodopin |
| (3E)-3,4-dehydrorhodopin |
| SCHEMBL2838745 |
| all-trans-3,4-didehydrorhodopin |
| 1-hydroxy-3,4-didehydrolycopene |
| CHEBI:62481 |
| DTXSID001346732 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | - | 0.7593 | 75.93% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.3984 | 39.84% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8491 | 84.91% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9971 | 99.71% |
| P-glycoprotein inhibitior | + | 0.7980 | 79.80% |
| P-glycoprotein substrate | - | 0.8334 | 83.34% |
| CYP3A4 substrate | + | 0.5415 | 54.15% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.7761 | 77.61% |
| CYP3A4 inhibition | - | 0.9023 | 90.23% |
| CYP2C9 inhibition | - | 0.8881 | 88.81% |
| CYP2C19 inhibition | - | 0.8428 | 84.28% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.7752 | 77.52% |
| CYP2C8 inhibition | - | 0.8566 | 85.66% |
| CYP inhibitory promiscuity | - | 0.8194 | 81.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.6334 | 63.34% |
| Eye corrosion | - | 0.7598 | 75.98% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | + | 0.9193 | 91.93% |
| Skin corrosion | - | 0.8769 | 87.69% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9493 | 94.93% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6643 | 66.43% |
| skin sensitisation | + | 0.9222 | 92.22% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6928 | 69.28% |
| Acute Oral Toxicity (c) | III | 0.9059 | 90.59% |
| Estrogen receptor binding | + | 0.8336 | 83.36% |
| Androgen receptor binding | - | 0.4830 | 48.30% |
| Thyroid receptor binding | + | 0.7936 | 79.36% |
| Glucocorticoid receptor binding | + | 0.5630 | 56.30% |
| Aromatase binding | - | 0.6497 | 64.97% |
| PPAR gamma | + | 0.7618 | 76.18% |
| Honey bee toxicity | - | 0.8659 | 86.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.5482 | 54.82% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.10% | 92.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.65% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.36% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.91% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.54% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 82.32% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.30% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.00% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.59% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.58% | 96.95% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.47% | 91.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.99% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16061249 |
| LOTUS | LTS0203133 |
| wikiData | Q27131946 |