Methyl 6-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate
| Internal ID | 18f3f778-4246-4746-8f37-ddfdfd7d8ca1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | methyl 6-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)OC)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C(=O)OC)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C |
| InChI | InChI=1S/C28H40O3/c1-18(7-6-8-19(2)26(30)31-5)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,3)25(22)14-16-28(23,24)4/h8,13,15,17-18,22-25H,6-7,9-12,14,16H2,1-5H3 |
| InChI Key | UNYDIALNDIIQRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O3 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 6-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/461d7770-85b6-11ee-aa44-fb1cb2f260b3.jpg "2D Structure of Methyl 6-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | - | 0.5519 | 55.19% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7848 | 78.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8161 | 81.61% |
| OATP1B3 inhibitior | + | 0.8894 | 88.94% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9826 | 98.26% |
| P-glycoprotein inhibitior | + | 0.8849 | 88.49% |
| P-glycoprotein substrate | - | 0.5780 | 57.80% |
| CYP3A4 substrate | + | 0.7732 | 77.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9131 | 91.31% |
| CYP3A4 inhibition | - | 0.8865 | 88.65% |
| CYP2C9 inhibition | - | 0.7085 | 70.85% |
| CYP2C19 inhibition | - | 0.6146 | 61.46% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.8437 | 84.37% |
| CYP2C8 inhibition | - | 0.6271 | 62.71% |
| CYP inhibitory promiscuity | - | 0.6521 | 65.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9520 | 95.20% |
| Carcinogenicity (trinary) | Non-required | 0.5400 | 54.00% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9721 | 97.21% |
| Skin irritation | - | 0.5620 | 56.20% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8482 | 84.82% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5621 | 56.21% |
| skin sensitisation | - | 0.7006 | 70.06% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9022 | 90.22% |
| Acute Oral Toxicity (c) | III | 0.8065 | 80.65% |
| Estrogen receptor binding | + | 0.8737 | 87.37% |
| Androgen receptor binding | + | 0.8630 | 86.30% |
| Thyroid receptor binding | + | 0.6820 | 68.20% |
| Glucocorticoid receptor binding | + | 0.8918 | 89.18% |
| Aromatase binding | + | 0.7734 | 77.34% |
| PPAR gamma | + | 0.5605 | 56.05% |
| Honey bee toxicity | - | 0.7724 | 77.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.08% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.26% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.32% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.58% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.21% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.18% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.45% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.32% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.13% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.82% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.65% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.55% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.53% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.94% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.58% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.22% | 94.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.84% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.31% | 91.19% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.13% | 89.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72953953 |
| LOTUS | LTS0177129 |
| wikiData | Q105276214 |