(3S,8R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | a7266332-089c-4c6f-8b02-fb929955de7a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)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=C4[C@]3(CC[C@@H](C4)O)C)C)C(C)C |
| InChI | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24-,25-,26+,27-,28-,29-/m1/s1 |
| InChI Key | KZJWDPNRJALLNS-JQEGLAGPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,8R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/07/93c75020-2658-11ee-9c77-c9246e9870e2.jpg "2D Structure of (3S,8R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5385 | 53.85% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4691 | 46.91% |
| OATP2B1 inhibitior | - | 0.5873 | 58.73% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9820 | 98.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7587 | 75.87% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.8270 | 82.70% |
| CYP3A4 substrate | + | 0.7187 | 71.87% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.9291 | 92.91% |
| CYP2C8 inhibition | + | 0.4536 | 45.36% |
| CYP inhibitory promiscuity | - | 0.5244 | 52.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5888 | 58.88% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | + | 0.5270 | 52.70% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4632 | 46.32% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6102 | 61.02% |
| skin sensitisation | + | 0.6416 | 64.16% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8965 | 89.65% |
| Acute Oral Toxicity (c) | I | 0.4287 | 42.87% |
| Estrogen receptor binding | + | 0.8309 | 83.09% |
| Androgen receptor binding | + | 0.8353 | 83.53% |
| Thyroid receptor binding | + | 0.6261 | 62.61% |
| Glucocorticoid receptor binding | + | 0.7595 | 75.95% |
| Aromatase binding | - | 0.5389 | 53.89% |
| PPAR gamma | + | 0.5205 | 52.05% |
| Honey bee toxicity | - | 0.7968 | 79.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
1.8 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.33% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.89% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.59% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.65% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.47% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.44% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.42% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.56% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.72% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.21% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.76% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.92% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.06% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.60% | 90.24% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.25% | 89.05% |
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