methyl (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
| Internal ID | df760d34-4c92-4279-b20c-5a90bd1af5e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate |
| SMILES (Canonical) | CC(=CCCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC)C |
| SMILES (Isomeric) | CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)OC)C |
| InChI | InChI=1S/C31H48O3/c1-20(2)10-9-11-21(27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6/h10,12,15,21-22,25-26,32H,9,11,13-14,16-19H2,1-8H3/t21-,22-,25+,26+,29-,30-,31+/m1/s1 |
| InChI Key | UQOCMINLUDKRLJ-OXUZYLMNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O3 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8ecf6050-8698-11ee-86a2-ebe6dd8f8dce.jpg "2D Structure of methyl (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6462 | 64.62% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8562 | 85.62% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.8156 | 81.56% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9752 | 97.52% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | - | 0.5563 | 55.63% |
| CYP3A4 substrate | + | 0.6896 | 68.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8689 | 86.89% |
| CYP3A4 inhibition | - | 0.8616 | 86.16% |
| CYP2C9 inhibition | - | 0.6532 | 65.32% |
| CYP2C19 inhibition | - | 0.7478 | 74.78% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | - | 0.9152 | 91.52% |
| CYP2C8 inhibition | + | 0.4611 | 46.11% |
| CYP inhibitory promiscuity | - | 0.7861 | 78.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | + | 0.5899 | 58.99% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.7081 | 70.81% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7143 | 71.43% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5047 | 50.47% |
| skin sensitisation | - | 0.6929 | 69.29% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6056 | 60.56% |
| Acute Oral Toxicity (c) | III | 0.6306 | 63.06% |
| Estrogen receptor binding | + | 0.8154 | 81.54% |
| Androgen receptor binding | + | 0.7495 | 74.95% |
| Thyroid receptor binding | + | 0.7651 | 76.51% |
| Glucocorticoid receptor binding | + | 0.8440 | 84.40% |
| Aromatase binding | + | 0.7331 | 73.31% |
| PPAR gamma | + | 0.6730 | 67.30% |
| Honey bee toxicity | - | 0.6958 | 69.58% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 96.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.56% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.40% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.68% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.93% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.50% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.92% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.63% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.40% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.72% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.46% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.83% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.44% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.07% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.27% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.19% | 95.56% |
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 | 162914256 |
| LOTUS | LTS0102691 |
| wikiData | Q105277360 |