Demethylspheroidenone
| Internal ID | e413e87e-f08a-411d-8e5b-2a9cd8af8ad3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14-15,17-20,22-26,28-31,42H,13,16,21,27H2,1-10H3/b12-11+,22-14+,23-15+,28-17+,31-30+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+ |
| InChI Key | YXTRGWPAUSOLAD-HMSUWCNJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C40H56O2 |
| Molecular Weight | 568.90 g/mol |
| Exact Mass | 568.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 13.30 |
| Atomic LogP (AlogP) | 11.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| SCHEMBL5084589 |
| DTXSID901188331 |
| LMPR01070152 |
| 3,4-Didehydro-7',8'-dihydro-1-hydroxy-psi,psi-caroten-2(1H)-one |
| 70303-34-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7793 | 77.93% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5226 | 52.26% |
| OATP2B1 inhibitior | + | 0.5696 | 56.96% |
| OATP1B1 inhibitior | + | 0.8455 | 84.55% |
| OATP1B3 inhibitior | + | 0.9097 | 90.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9972 | 99.72% |
| P-glycoprotein inhibitior | + | 0.8388 | 83.88% |
| P-glycoprotein substrate | - | 0.8618 | 86.18% |
| CYP3A4 substrate | + | 0.5655 | 56.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8571 | 85.71% |
| CYP3A4 inhibition | - | 0.9137 | 91.37% |
| CYP2C9 inhibition | - | 0.8056 | 80.56% |
| CYP2C19 inhibition | - | 0.8482 | 84.82% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | - | 0.7249 | 72.49% |
| CYP2C8 inhibition | - | 0.8736 | 87.36% |
| CYP inhibitory promiscuity | - | 0.8462 | 84.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6593 | 65.93% |
| Eye corrosion | - | 0.6893 | 68.93% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | + | 0.8124 | 81.24% |
| Skin corrosion | - | 0.9788 | 97.88% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9479 | 94.79% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6426 | 64.26% |
| skin sensitisation | + | 0.8872 | 88.72% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7824 | 78.24% |
| Acute Oral Toxicity (c) | III | 0.7694 | 76.94% |
| Estrogen receptor binding | + | 0.8375 | 83.75% |
| Androgen receptor binding | + | 0.6558 | 65.58% |
| Thyroid receptor binding | + | 0.7831 | 78.31% |
| Glucocorticoid receptor binding | + | 0.6135 | 61.35% |
| Aromatase binding | - | 0.6366 | 63.66% |
| PPAR gamma | + | 0.7501 | 75.01% |
| Honey bee toxicity | - | 0.8713 | 87.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9347 | 93.47% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.41% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.73% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.33% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.24% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.70% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.53% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.41% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.76% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.45% | 94.33% |
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 | 16061268 |
| LOTUS | LTS0153382 |
| wikiData | Q105368158 |