(3S,9R,10R,13R,17R)-10,13-dimethyl-4-methylidene-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | f459332b-b6ce-4be5-9ca7-d18f83ba87a2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,9R,10R,13R,17R)-10,13-dimethyl-4-methylidene-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2=C3CCC4C(=C)C(CCC4(C3CCC12C)C)O |
| SMILES (Isomeric) | C[C@H](CCC(=C)C(C)C)[C@H]1CCC2=C3CCC4C(=C)[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O |
| InChI | InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20,23-24,26-27,30H,3,5,8-17H2,1-2,4,6-7H3/t20-,23-,24?,26+,27+,28-,29+/m1/s1 |
| InChI Key | RJRCACRXYJZOGV-FFWHBXPVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H46O |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 7.87 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| RefChem:919776 |
| CHEMBL1090068 |
![2D Structure of (3S,9R,10R,13R,17R)-10,13-dimethyl-4-methylidene-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ed0046b0-85f9-11ee-9f18-7b778f005705.jpg "2D Structure of (3S,9R,10R,13R,17R)-10,13-dimethyl-4-methylidene-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.5172 | 51.72% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4702 | 47.02% |
| OATP2B1 inhibitior | - | 0.7194 | 71.94% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.8637 | 86.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6510 | 65.10% |
| P-glycoprotein inhibitior | - | 0.5274 | 52.74% |
| P-glycoprotein substrate | - | 0.6706 | 67.06% |
| CYP3A4 substrate | + | 0.6461 | 64.61% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8499 | 84.99% |
| CYP2C9 inhibition | - | 0.8492 | 84.92% |
| CYP2C19 inhibition | - | 0.7480 | 74.80% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.9054 | 90.54% |
| CYP2C8 inhibition | - | 0.7084 | 70.84% |
| CYP inhibitory promiscuity | - | 0.6154 | 61.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6245 | 62.45% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8894 | 88.94% |
| Skin irritation | + | 0.5935 | 59.35% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4235 | 42.35% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5920 | 59.20% |
| skin sensitisation | + | 0.5493 | 54.93% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7874 | 78.74% |
| Acute Oral Toxicity (c) | III | 0.8414 | 84.14% |
| Estrogen receptor binding | + | 0.7479 | 74.79% |
| Androgen receptor binding | + | 0.6856 | 68.56% |
| Thyroid receptor binding | + | 0.7315 | 73.15% |
| Glucocorticoid receptor binding | + | 0.7870 | 78.70% |
| Aromatase binding | + | 0.5733 | 57.33% |
| PPAR gamma | + | 0.5650 | 56.50% |
| Honey bee toxicity | - | 0.7868 | 78.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.63% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.26% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.60% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.84% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.84% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.62% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.54% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.20% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.39% | 92.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.23% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.81% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.38% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.27% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.50% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.79% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.32% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.97% | 98.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.42% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46881115 |
| LOTUS | LTS0255357 |
| wikiData | Q105237733 |