1-Methoxy-1'-hydroxy-1,2,1',2',7',8'-hexahydro-psi,psi-caroten-4-on
| Internal ID | 9eb67389-42a0-4027-8303-ffce2d96c3d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H62O3/c1-33(21-14-23-35(3)24-16-26-37(5)28-18-31-40(7,8)43)19-12-13-20-34(2)22-15-25-36(4)27-17-29-38(6)39(42)30-32-41(9,10)44-11/h12-15,17,19-23,25-27,29,43H,16,18,24,28,30-32H2,1-11H3/b13-12+,21-14+,22-15+,27-17+,33-19+,34-20+,35-23+,36-25+,37-26+,38-29+ |
| InChI Key | ROEFDDKNUCSGSE-OXSCYCTNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H62O3 |
| Molecular Weight | 602.90 g/mol |
| Exact Mass | 602.46989584 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 11.90 |
| Atomic LogP (AlogP) | 11.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 20 |
| 1-Methoxy-1'-hydroxy-1,2,1',2',7',8'-hexahydro-psi,psi-caroten-4-on |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | - | 0.8036 | 80.36% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | + | 0.5710 | 57.10% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8193 | 81.93% |
| P-glycoprotein substrate | - | 0.6464 | 64.64% |
| CYP3A4 substrate | + | 0.6411 | 64.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.8979 | 89.79% |
| CYP2C9 inhibition | - | 0.7032 | 70.32% |
| CYP2C19 inhibition | - | 0.7909 | 79.09% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.7476 | 74.76% |
| CYP2C8 inhibition | - | 0.5937 | 59.37% |
| CYP inhibitory promiscuity | - | 0.8433 | 84.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6454 | 64.54% |
| Eye corrosion | - | 0.8994 | 89.94% |
| Eye irritation | - | 0.9085 | 90.85% |
| Skin irritation | + | 0.6055 | 60.55% |
| Skin corrosion | - | 0.9850 | 98.50% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8742 | 87.42% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.7051 | 70.51% |
| skin sensitisation | + | 0.6644 | 66.44% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6414 | 64.14% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6458 | 64.58% |
| Acute Oral Toxicity (c) | III | 0.5626 | 56.26% |
| Estrogen receptor binding | + | 0.8165 | 81.65% |
| Androgen receptor binding | + | 0.5613 | 56.13% |
| Thyroid receptor binding | + | 0.6823 | 68.23% |
| Glucocorticoid receptor binding | + | 0.7544 | 75.44% |
| Aromatase binding | - | 0.5347 | 53.47% |
| PPAR gamma | + | 0.7534 | 75.34% |
| Honey bee toxicity | - | 0.7573 | 75.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8880 | 88.80% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.34% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.95% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.81% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.67% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.53% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.84% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.47% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.68% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.60% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.84% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 87443238 |
| LOTUS | LTS0248858 |
| wikiData | Q105242176 |