methyl (2S,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
| Internal ID | 92bb3bc2-91cc-4902-854a-b499f0c21192 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | methyl (2S,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate |
| SMILES (Canonical) | CC(CCC(=C)C(C)C(=O)OC)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)O)C)O)C |
| SMILES (Isomeric) | C[C@H](CCC(=C)[C@H](C)C(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)[C@]4(C)O)C)O)C |
| InChI | InChI=1S/C30H44O6/c1-16(18(3)27(34)36-7)8-9-17(2)19-10-11-20-25-21(31)14-23-28(4,13-12-24(33)30(23,6)35)26(25)22(32)15-29(19,20)5/h17-21,23,31,35H,1,8-15H2,2-7H3/t17-,18+,19-,20+,21+,23-,28+,29-,30-/m1/s1 |
| InChI Key | HQWYIQDEBGBHLM-ZMBJEERTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of methyl (2S,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1ee71f00-85d9-11ee-aa3a-8dedd2c13394.jpg "2D Structure of methyl (2S,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.6267 | 62.67% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8243 | 82.43% |
| OATP2B1 inhibitior | - | 0.7072 | 70.72% |
| OATP1B1 inhibitior | + | 0.8648 | 86.48% |
| OATP1B3 inhibitior | - | 0.3489 | 34.89% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7303 | 73.03% |
| BSEP inhibitior | + | 0.6748 | 67.48% |
| P-glycoprotein inhibitior | + | 0.6459 | 64.59% |
| P-glycoprotein substrate | - | 0.5329 | 53.29% |
| CYP3A4 substrate | + | 0.7261 | 72.61% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.9105 | 91.05% |
| CYP3A4 inhibition | - | 0.7162 | 71.62% |
| CYP2C9 inhibition | - | 0.8376 | 83.76% |
| CYP2C19 inhibition | - | 0.8453 | 84.53% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.8695 | 86.95% |
| CYP2C8 inhibition | + | 0.4926 | 49.26% |
| CYP inhibitory promiscuity | - | 0.9145 | 91.45% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7082 | 70.82% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9277 | 92.77% |
| Skin irritation | + | 0.6625 | 66.25% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4270 | 42.70% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6398 | 63.98% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6358 | 63.58% |
| Acute Oral Toxicity (c) | IV | 0.4937 | 49.37% |
| Estrogen receptor binding | + | 0.6946 | 69.46% |
| Androgen receptor binding | + | 0.7470 | 74.70% |
| Thyroid receptor binding | + | 0.6006 | 60.06% |
| Glucocorticoid receptor binding | + | 0.7757 | 77.57% |
| Aromatase binding | + | 0.7012 | 70.12% |
| PPAR gamma | + | 0.5330 | 53.30% |
| Honey bee toxicity | - | 0.7151 | 71.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 97.78% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.54% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.08% | 91.19% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.51% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.25% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.13% | 91.07% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.71% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.80% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.05% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.92% | 92.62% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 87.61% | 81.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.88% | 91.24% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 85.69% | 97.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.99% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.71% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.04% | 93.03% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.11% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 82.87% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.08% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.89% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.82% | 97.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.36% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.81% | 89.63% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.23% | 96.90% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.19% | 96.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.07% | 91.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.01% | 90.71% |
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 | 76321123 |
| LOTUS | LTS0276461 |
| wikiData | Q105032481 |