7-Oxo-10alpha-cucurbitadienol
| Internal ID | 06ac6b99-6dcf-46f9-a71e-1561c8a8fa56 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-14-15-30(8)26-24(31)18-23-22(12-13-25(32)27(23,4)5)28(26,6)16-17-29(21,30)7/h10,18,20-22,25-26,32H,9,11-17H2,1-8H3/t20-,21-,22-,25+,26-,28+,29-,30+/m1/s1 |
| InChI Key | WPHOBDITIAIXKJ-MVAYMFADSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 7.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 7-oxo-10aalpha-cucurbita-5,24-dien-3beta-ol |
| (1S,4S,9beta)-1-Hydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-7-one |
| 155914-81-1 |
| CHEBI:66838 |
| DTXSID601172107 |
| Q27135472 |
| 19-Norlanosta-5,24-dien-7-one, 3-hydroxy-9-methyl-, (3I(2),9I(2),10I+/-)- |
| (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6449 | 64.49% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7292 | 72.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7843 | 78.43% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8344 | 83.44% |
| P-glycoprotein inhibitior | + | 0.5877 | 58.77% |
| P-glycoprotein substrate | - | 0.5825 | 58.25% |
| CYP3A4 substrate | + | 0.6588 | 65.88% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8603 | 86.03% |
| CYP2C9 inhibition | - | 0.9359 | 93.59% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9516 | 95.16% |
| CYP2C8 inhibition | - | 0.8095 | 80.95% |
| CYP inhibitory promiscuity | - | 0.7919 | 79.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5526 | 55.26% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9531 | 95.31% |
| Skin irritation | + | 0.5950 | 59.50% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8400 | 84.00% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5545 | 55.45% |
| skin sensitisation | + | 0.5871 | 58.71% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7390 | 73.90% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.8717 | 87.17% |
| Androgen receptor binding | + | 0.7503 | 75.03% |
| Thyroid receptor binding | + | 0.7723 | 77.23% |
| Glucocorticoid receptor binding | + | 0.8571 | 85.71% |
| Aromatase binding | + | 0.7911 | 79.11% |
| PPAR gamma | + | 0.5671 | 56.71% |
| Honey bee toxicity | - | 0.8574 | 85.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.15% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 94.93% | 94.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.92% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.35% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.35% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.18% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.31% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.25% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.02% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.60% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.02% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.61% | 96.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.06% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.40% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.16% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.87% | 100.00% |
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