(2S,3aS,5aR,6R,8aR,10aS)-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3a,5a,8a-tetramethyl-1,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-2-carboxylic acid
| Internal ID | ad3718a4-facf-4364-ada3-6ec45a78d74a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids |
| IUPAC Name | (2S,3aS,5aR,6R,8aR,10aS)-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3a,5a,8a-tetramethyl-1,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-18(2)19(3)15-25(31)20(4)22-11-13-30(8)24-10-9-21-16-27(5,26(32)33)17-28(21,6)23(24)12-14-29(22,30)7/h18,20-22,25,31H,3,9-17H2,1-2,4-8H3,(H,32,33)/t20-,21-,22+,25+,27-,28-,29+,30-/m0/s1 |
| InChI Key | UGPZTQMEPPUALH-DDBJMSOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.40 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S,3aS,5aR,6R,8aR,10aS)-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3a,5a,8a-tetramethyl-1,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f1545e20-85c2-11ee-b41c-b10d7b4ded2d.jpg "2D Structure of (2S,3aS,5aR,6R,8aR,10aS)-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3a,5a,8a-tetramethyl-1,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.6112 | 61.12% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7373 | 73.73% |
| OATP2B1 inhibitior | - | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.8586 | 85.86% |
| OATP1B3 inhibitior | - | 0.2468 | 24.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.5928 | 59.28% |
| P-glycoprotein inhibitior | - | 0.5698 | 56.98% |
| P-glycoprotein substrate | - | 0.5696 | 56.96% |
| CYP3A4 substrate | + | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.8051 | 80.51% |
| CYP2C9 inhibition | - | 0.8274 | 82.74% |
| CYP2C19 inhibition | - | 0.8566 | 85.66% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.9021 | 90.21% |
| CYP2C8 inhibition | + | 0.4704 | 47.04% |
| CYP inhibitory promiscuity | - | 0.7090 | 70.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6578 | 65.78% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9160 | 91.60% |
| Skin irritation | + | 0.5151 | 51.51% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5263 | 52.63% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5397 | 53.97% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7392 | 73.92% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5212 | 52.12% |
| Acute Oral Toxicity (c) | III | 0.5901 | 59.01% |
| Estrogen receptor binding | + | 0.6785 | 67.85% |
| Androgen receptor binding | + | 0.7465 | 74.65% |
| Thyroid receptor binding | + | 0.6967 | 69.67% |
| Glucocorticoid receptor binding | + | 0.7744 | 77.44% |
| Aromatase binding | + | 0.6691 | 66.91% |
| PPAR gamma | + | 0.6067 | 60.67% |
| Honey bee toxicity | - | 0.8367 | 83.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.43% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.62% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.12% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.75% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.29% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.83% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.85% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.79% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.48% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.88% | 100.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.84% | 96.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.35% | 92.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.31% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.16% | 92.62% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.80% | 95.71% |
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 | 163106161 |
| LOTUS | LTS0084422 |
| wikiData | Q105272503 |