7-hydroxy-9a,11a-dimethyl-1-(6-methyl-5-methylideneheptan-2-yl)-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one
| Internal ID | 1558a323-68e2-4263-9323-3bc806e08f8e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 7-hydroxy-9a,11a-dimethyl-1-(6-methyl-5-methylideneheptan-2-yl)-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-26(20,21)5)27(6)13-11-19(28)15-23(27)25(29)30-24/h16,18-21,23,28H,3,7-15H2,1-2,4-6H3 |
| InChI Key | UPMCJHRCQLXGPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 1175710-03-8 |
![2D Structure of 7-hydroxy-9a,11a-dimethyl-1-(6-methyl-5-methylideneheptan-2-yl)-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/90463950-86c2-11ee-8c79-eb6adc51152c.jpg "2D Structure of 7-hydroxy-9a,11a-dimethyl-1-(6-methyl-5-methylideneheptan-2-yl)-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.5972 | 59.72% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7254 | 72.54% |
| OATP2B1 inhibitior | - | 0.7177 | 71.77% |
| OATP1B1 inhibitior | + | 0.8185 | 81.85% |
| OATP1B3 inhibitior | + | 0.8809 | 88.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8745 | 87.45% |
| P-glycoprotein inhibitior | - | 0.4717 | 47.17% |
| P-glycoprotein substrate | - | 0.5944 | 59.44% |
| CYP3A4 substrate | + | 0.6602 | 66.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8406 | 84.06% |
| CYP3A4 inhibition | - | 0.5997 | 59.97% |
| CYP2C9 inhibition | - | 0.8761 | 87.61% |
| CYP2C19 inhibition | - | 0.8724 | 87.24% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.8918 | 89.18% |
| CYP2C8 inhibition | - | 0.7545 | 75.45% |
| CYP inhibitory promiscuity | - | 0.9183 | 91.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6720 | 67.20% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9137 | 91.37% |
| Skin irritation | + | 0.5419 | 54.19% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5663 | 56.63% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5055 | 50.55% |
| skin sensitisation | - | 0.6080 | 60.80% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4574 | 45.74% |
| Acute Oral Toxicity (c) | III | 0.4993 | 49.93% |
| Estrogen receptor binding | + | 0.7745 | 77.45% |
| Androgen receptor binding | + | 0.7341 | 73.41% |
| Thyroid receptor binding | + | 0.7007 | 70.07% |
| Glucocorticoid receptor binding | + | 0.8221 | 82.21% |
| Aromatase binding | + | 0.5892 | 58.92% |
| PPAR gamma | - | 0.5207 | 52.07% |
| Honey bee toxicity | - | 0.7695 | 76.95% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 98.89% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.00% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.33% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.60% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.59% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.70% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.29% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.55% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.43% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.47% | 92.78% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.04% | 96.47% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.98% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.90% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.32% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.51% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.90% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44182635 |
| LOTUS | LTS0248143 |
| wikiData | Q104198615 |