(3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-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 | 697057d1-40e2-4ae0-91da-b8130eb45490 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-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/C27H46O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h17,19-26,28H,3,6-16H2,1-2,4-5H3/t19-,20+,21+,22+,23-,24-,25-,26+,27-/m1/s1 |
| InChI Key | RMTVWWDYVPCYCG-GCDGGEJGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H46O |
| Molecular Weight | 386.70 g/mol |
| Exact Mass | 386.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-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/2023/11/18346a20-85f4-11ee-b151-fdbee2c0e72b.jpg "2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-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 | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.5297 | 52.97% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5224 | 52.24% |
| OATP2B1 inhibitior | - | 0.7205 | 72.05% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | - | 0.2570 | 25.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5585 | 55.85% |
| P-glycoprotein inhibitior | - | 0.6209 | 62.09% |
| P-glycoprotein substrate | - | 0.5618 | 56.18% |
| CYP3A4 substrate | + | 0.7181 | 71.81% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.7990 | 79.90% |
| CYP2C9 inhibition | - | 0.8496 | 84.96% |
| CYP2C19 inhibition | - | 0.7817 | 78.17% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | - | 0.9032 | 90.32% |
| CYP2C8 inhibition | - | 0.7372 | 73.72% |
| CYP inhibitory promiscuity | - | 0.6233 | 62.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6399 | 63.99% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | + | 0.6036 | 60.36% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4859 | 48.59% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5188 | 51.88% |
| skin sensitisation | + | 0.6145 | 61.45% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8505 | 85.05% |
| Acute Oral Toxicity (c) | III | 0.8331 | 83.31% |
| Estrogen receptor binding | + | 0.7483 | 74.83% |
| Androgen receptor binding | + | 0.7530 | 75.30% |
| Thyroid receptor binding | + | 0.7181 | 71.81% |
| Glucocorticoid receptor binding | + | 0.7945 | 79.45% |
| Aromatase binding | + | 0.5691 | 56.91% |
| PPAR gamma | + | 0.6060 | 60.60% |
| Honey bee toxicity | - | 0.5838 | 58.38% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 98.94% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.65% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.81% | 95.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.32% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.99% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.15% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.64% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.23% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.90% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.36% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.26% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.45% | 94.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.39% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.37% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.83% | 95.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.13% | 85.31% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.88% | 98.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.81% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.70% | 96.47% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 82.99% | 81.88% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.79% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.77% | 97.79% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.27% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.20% | 92.62% |
| CHEMBL240 | Q12809 | HERG | 81.92% | 89.76% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.44% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.41% | 96.77% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.26% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.99% | 98.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.35% | 93.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.23% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.12% | 96.03% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.02% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162856333 |
| LOTUS | LTS0263224 |
| wikiData | Q105241054 |