(3S,5S,8R,9R,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 3b9e2e8d-aed3-4409-a3ba-cde7d086bea5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5S,8R,9R,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3CCC(C4)O)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3CC[C@@H](C4)O)C)C(C)C |
| InChI | InChI=1S/C28H50O/c1-6-20(18(2)3)8-7-19(4)26-13-14-27-25-11-9-21-17-22(29)10-12-23(21)24(25)15-16-28(26,27)5/h18-27,29H,6-17H2,1-5H3/t19-,20-,21+,22+,23+,24-,25-,26-,27+,28-/m1/s1 |
| InChI Key | TYHDDVWLDIHZHW-ITEJUTCOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O |
| Molecular Weight | 402.70 g/mol |
| Exact Mass | 402.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 7.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-13-methyl-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/fc847780-8124-11ee-8a38-0795a21aec61.jpg "2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-13-methyl-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 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5430 | 54.30% |
| OATP2B1 inhibitior | - | 0.5870 | 58.70% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7513 | 75.13% |
| P-glycoprotein inhibitior | - | 0.6594 | 65.94% |
| P-glycoprotein substrate | + | 0.5513 | 55.13% |
| CYP3A4 substrate | + | 0.7076 | 70.76% |
| 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 | - | 0.7685 | 76.85% |
| 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 | - | 0.8301 | 83.01% |
| 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 | - | 0.6256 | 62.56% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5338 | 53.38% |
| skin sensitisation | + | 0.6370 | 63.70% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9142 | 91.42% |
| Acute Oral Toxicity (c) | III | 0.7528 | 75.28% |
| Estrogen receptor binding | + | 0.7911 | 79.11% |
| Androgen receptor binding | + | 0.7933 | 79.33% |
| Thyroid receptor binding | + | 0.6631 | 66.31% |
| Glucocorticoid receptor binding | + | 0.7405 | 74.05% |
| Aromatase binding | + | 0.5587 | 55.87% |
| PPAR gamma | + | 0.5351 | 53.51% |
| Honey bee toxicity | - | 0.6643 | 66.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 | 97.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.80% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.55% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.99% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.25% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.18% | 96.61% |
| CHEMBL240 | Q12809 | HERG | 89.90% | 89.76% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.78% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.75% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.93% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.00% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.88% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.92% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.76% | 92.88% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.44% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.29% | 98.95% |
| CHEMBL268 | P43235 | Cathepsin K | 83.05% | 96.85% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.80% | 98.10% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.68% | 96.43% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.57% | 95.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.93% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.56% | 94.78% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.07% | 97.79% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.97% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.67% | 96.47% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.37% | 98.35% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.14% | 92.78% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.01% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163189431 |
| LOTUS | LTS0000210 |
| wikiData | Q105267318 |