(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
| Internal ID | b8a7b2d2-f87d-44d5-b2bf-3dd69a5fefa7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C |
| SMILES (Isomeric) | C[C@H](CCC(C(C)C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C |
| InChI | InChI=1S/C30H52O2/c1-18(2)23(19(3)4)9-8-20(5)24-10-11-25-28-26(13-15-30(24,25)7)29(6)14-12-22(31)16-21(29)17-27(28)32/h17-20,22-28,31-32H,8-16H2,1-7H3/t20-,22+,24-,25+,26+,27+,28+,29+,30-/m1/s1 |
| InChI Key | LSMJLFCKRMZBIX-ZDZFGOBESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H52O2 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/9d548060-858c-11ee-8ef2-b5e9d25c75c9.jpg "2D Structure of (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6063 | 60.63% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 0.7242 | 72.42% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6628 | 66.28% |
| P-glycoprotein inhibitior | - | 0.5469 | 54.69% |
| P-glycoprotein substrate | + | 0.6390 | 63.90% |
| CYP3A4 substrate | + | 0.6966 | 69.66% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | - | 0.7766 | 77.66% |
| CYP inhibitory promiscuity | - | 0.5193 | 51.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9617 | 96.17% |
| Skin irritation | + | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.6183 | 61.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4817 | 48.17% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5389 | 53.89% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6853 | 68.53% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.7863 | 78.63% |
| Androgen receptor binding | + | 0.7577 | 75.77% |
| Thyroid receptor binding | + | 0.6237 | 62.37% |
| Glucocorticoid receptor binding | + | 0.6580 | 65.80% |
| Aromatase binding | - | 0.5558 | 55.58% |
| PPAR gamma | + | 0.5196 | 51.96% |
| Honey bee toxicity | - | 0.8039 | 80.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.04% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.97% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.69% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.76% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.48% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.08% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.71% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.09% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.97% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.22% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.99% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.64% | 94.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.22% | 96.43% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.10% | 97.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.94% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.38% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.34% | 94.66% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10837034 |
| LOTUS | LTS0018002 |
| wikiData | Q105156633 |