Hydroxyspheroidenone
| Internal ID | 0ca28fe3-32c2-4ce6-9dc9-b9483bd6f0bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one |
| SMILES (Canonical) | CC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)OC)C)C)CCCC(C)(C)O |
| SMILES (Isomeric) | C/C(=C\CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)OC)/C)/C)/CCCC(C)(C)O |
| InChI | InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ |
| InChI Key | RUIGAJAIJJUKFM-PZWPVEARSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H60O3 |
| Molecular Weight | 600.90 g/mol |
| Exact Mass | 600.45424577 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 12.60 |
| Atomic LogP (AlogP) | 11.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 19 |
| OH-Spheroidenone |
| SCHEMBL2836028 |
| CHEBI:80164 |
| LMPR01070151 |
| Q27149275 |
| (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.8086 | 80.86% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7570 | 75.70% |
| OATP2B1 inhibitior | + | 0.5712 | 57.12% |
| OATP1B1 inhibitior | + | 0.8313 | 83.13% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9973 | 99.73% |
| P-glycoprotein inhibitior | + | 0.8307 | 83.07% |
| P-glycoprotein substrate | - | 0.6572 | 65.72% |
| CYP3A4 substrate | + | 0.6379 | 63.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8568 | 85.68% |
| CYP3A4 inhibition | - | 0.8969 | 89.69% |
| CYP2C9 inhibition | - | 0.7046 | 70.46% |
| CYP2C19 inhibition | - | 0.7437 | 74.37% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.7457 | 74.57% |
| CYP2C8 inhibition | - | 0.7066 | 70.66% |
| CYP inhibitory promiscuity | - | 0.8743 | 87.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6661 | 66.61% |
| Eye corrosion | - | 0.9046 | 90.46% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | + | 0.5933 | 59.33% |
| Skin corrosion | - | 0.9833 | 98.33% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9397 | 93.97% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7353 | 73.53% |
| skin sensitisation | + | 0.6948 | 69.48% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.6525 | 65.25% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6181 | 61.81% |
| Acute Oral Toxicity (c) | IV | 0.5203 | 52.03% |
| Estrogen receptor binding | + | 0.7957 | 79.57% |
| Androgen receptor binding | + | 0.6765 | 67.65% |
| Thyroid receptor binding | + | 0.7301 | 73.01% |
| Glucocorticoid receptor binding | + | 0.7230 | 72.30% |
| Aromatase binding | - | 0.5777 | 57.77% |
| PPAR gamma | + | 0.7331 | 73.31% |
| Honey bee toxicity | - | 0.7982 | 79.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8520 | 85.20% |
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 | 92.86% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.25% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.51% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.33% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.82% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.39% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.81% | 92.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.64% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.16% | 97.25% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.95% | 92.51% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.65% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.57% | 97.21% |
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 | 16061267 |
| LOTUS | LTS0272971 |
| wikiData | Q105027013 |