(3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R,5R)-5-propan-2-yloctan-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | dfd1fc3b-b307-45b1-a97d-f3f9be53b7d6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R,5R)-5-propan-2-yloctan-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H52O/c1-6-7-21(19(2)3)9-8-20(4)27-14-15-28-26-12-10-22-18-23(30)11-13-24(22)25(26)16-17-29(27,28)5/h19-28,30H,6-18H2,1-5H3/t20-,21-,22+,23+,24+,25-,26-,27-,28+,29-/m1/s1 |
| InChI Key | MVTBWZPAISRVGC-QLMVURMRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H52O |
| Molecular Weight | 416.70 g/mol |
| Exact Mass | 416.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 8.10 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R,5R)-5-propan-2-yloctan-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/0c266ce0-8634-11ee-8bff-0d289e4311f4.jpg "2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R,5R)-5-propan-2-yloctan-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.4932 | 49.32% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5430 | 54.30% |
| OATP2B1 inhibitior | - | 0.5810 | 58.10% |
| OATP1B1 inhibitior | + | 0.8588 | 85.88% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7402 | 74.02% |
| P-glycoprotein inhibitior | - | 0.6225 | 62.25% |
| P-glycoprotein substrate | + | 0.5627 | 56.27% |
| CYP3A4 substrate | + | 0.7061 | 70.61% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.8684 | 86.84% |
| CYP2C9 inhibition | - | 0.7611 | 76.11% |
| CYP2C19 inhibition | - | 0.8361 | 83.61% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.7423 | 74.23% |
| CYP2C8 inhibition | - | 0.7521 | 75.21% |
| CYP inhibitory promiscuity | - | 0.7255 | 72.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6901 | 69.01% |
| Eye corrosion | - | 0.9741 | 97.41% |
| Eye irritation | - | 0.8112 | 81.12% |
| Skin irritation | + | 0.5355 | 53.55% |
| Skin corrosion | - | 0.9031 | 90.31% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6044 | 60.44% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5263 | 52.63% |
| skin sensitisation | + | 0.6370 | 63.70% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8707 | 87.07% |
| Acute Oral Toxicity (c) | III | 0.7528 | 75.28% |
| Estrogen receptor binding | + | 0.7052 | 70.52% |
| Androgen receptor binding | + | 0.7624 | 76.24% |
| Thyroid receptor binding | + | 0.6351 | 63.51% |
| Glucocorticoid receptor binding | + | 0.6892 | 68.92% |
| Aromatase binding | - | 0.5067 | 50.67% |
| PPAR gamma | + | 0.5612 | 56.12% |
| Honey bee toxicity | - | 0.6885 | 68.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.44% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.93% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.69% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.46% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.34% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.60% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.26% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.61% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 87.22% | 89.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.06% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.51% | 92.88% |
| CHEMBL268 | P43235 | Cathepsin K | 85.29% | 96.85% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.88% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.28% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.17% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.10% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.95% | 95.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.93% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.92% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.44% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.00% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.33% | 89.05% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.78% | 89.62% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.43% | 95.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.62% | 94.78% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.14% | 92.78% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.01% | 98.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163020511 |
| LOTUS | LTS0265084 |
| wikiData | Q105173278 |