(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 47d006d1-4e26-487d-bd64-5afd244bf799 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O5/c1-17(24-16-29(6)26(2,3)34-30(7,33-24)35-29)20-8-9-21-25-22(11-13-28(20,21)5)27(4)12-10-19(31)14-18(27)15-23(25)32/h10,12,14,17,20-25,32H,8-9,11,13,15-16H2,1-7H3/t17-,20+,21-,22-,23+,24+,25-,27-,28+,29+,30-/m0/s1 |
| InChI Key | UAMNQQSQGZMOGV-LPNCMRPHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.56 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/d18fb410-85bd-11ee-8fba-69437e83f008.jpg "2D Structure of (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.7031 | 70.31% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7601 | 76.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8065 | 80.65% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9342 | 93.42% |
| P-glycoprotein inhibitior | + | 0.6435 | 64.35% |
| P-glycoprotein substrate | + | 0.5397 | 53.97% |
| CYP3A4 substrate | + | 0.7422 | 74.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.7608 | 76.08% |
| CYP2C9 inhibition | - | 0.8542 | 85.42% |
| CYP2C19 inhibition | - | 0.8489 | 84.89% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.6586 | 65.86% |
| CYP2C8 inhibition | + | 0.5764 | 57.64% |
| CYP inhibitory promiscuity | - | 0.9365 | 93.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4449 | 44.49% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9506 | 95.06% |
| Skin irritation | + | 0.5097 | 50.97% |
| Skin corrosion | - | 0.9068 | 90.68% |
| Ames mutagenesis | - | 0.5527 | 55.27% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6833 | 68.33% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6090 | 60.90% |
| skin sensitisation | - | 0.8032 | 80.32% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7707 | 77.07% |
| Acute Oral Toxicity (c) | III | 0.4706 | 47.06% |
| Estrogen receptor binding | + | 0.7540 | 75.40% |
| Androgen receptor binding | + | 0.8224 | 82.24% |
| Thyroid receptor binding | + | 0.6717 | 67.17% |
| Glucocorticoid receptor binding | + | 0.8172 | 81.72% |
| Aromatase binding | + | 0.7870 | 78.70% |
| PPAR gamma | + | 0.6077 | 60.77% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.62% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.04% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.35% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.89% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.63% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.47% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.69% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.99% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.75% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.99% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.16% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.64% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.49% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.71% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.23% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.10% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11363739 |
| LOTUS | LTS0276211 |
| wikiData | Q104667598 |