3-Hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
| Internal ID | 34044b9b-c42d-4348-b8e3-bd09f201bab9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 3-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h6,8,16-18,20-22,28H,7,9-15H2,1-5H3 |
| InChI Key | AYNFEPVYJBGXLS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O2 |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/fb624f00-80c5-11ee-8010-bb31671f98c8.jpg "2D Structure of 3-Hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6443 | 64.43% |
| 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 | + | 0.7396 | 73.96% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9537 | 95.37% |
| P-glycoprotein inhibitior | + | 0.6728 | 67.28% |
| P-glycoprotein substrate | - | 0.5963 | 59.63% |
| CYP3A4 substrate | + | 0.6427 | 64.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| 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 | - | 0.7391 | 73.91% |
| 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 | - | 0.9568 | 95.68% |
| Skin irritation | + | 0.5950 | 59.50% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4489 | 44.89% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5311 | 53.11% |
| skin sensitisation | + | 0.5871 | 58.71% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7631 | 76.31% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.7993 | 79.93% |
| Androgen receptor binding | + | 0.7608 | 76.08% |
| Thyroid receptor binding | + | 0.6912 | 69.12% |
| Glucocorticoid receptor binding | + | 0.8307 | 83.07% |
| Aromatase binding | - | 0.5468 | 54.68% |
| PPAR gamma | + | 0.6248 | 62.48% |
| Honey bee toxicity | - | 0.7803 | 78.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| 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 | 96.91% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.83% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.37% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.37% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.68% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.69% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.47% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.80% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.88% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.02% | 97.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.73% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.63% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.42% | 89.34% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.96% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.60% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.55% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.37% | 95.00% |
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compound!
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| PubChem | 71339935 |
| LOTUS | LTS0005757 |
| wikiData | Q104921265 |