6-(3-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid
| Internal ID | 0cf0ad3e-0278-4faa-915b-072a1e3cbf46 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | 6-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid |
| SMILES (Canonical) | CC(C)C(=C)CC(C(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC4(C)C(=O)O)C)C)C)O |
| SMILES (Isomeric) | CC(C)C(=C)CC(C(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC4(C)C(=O)O)C)C)C)O |
| InChI | InChI=1S/C30H48O3/c1-18(2)19(3)17-24(31)20(4)21-11-13-30(8)23-9-10-25-27(5,15-16-28(25,6)26(32)33)22(23)12-14-29(21,30)7/h18,20-21,24-25,31H,3,9-17H2,1-2,4-8H3,(H,32,33) |
| InChI Key | ZZFKHLIWGPVHIE-UHFFFAOYSA-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 | 7.80 |
| Atomic LogP (AlogP) | 7.40 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-(3-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a07014a0-854d-11ee-ae65-c7447a156cb3.jpg "2D Structure of 6-(3-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.6266 | 62.66% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7373 | 73.73% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | - | 0.2468 | 24.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6575 | 65.75% |
| P-glycoprotein inhibitior | - | 0.5772 | 57.72% |
| P-glycoprotein substrate | - | 0.6832 | 68.32% |
| CYP3A4 substrate | + | 0.6039 | 60.39% |
| 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 | + | 0.5147 | 51.47% |
| 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 | - | 0.9227 | 92.27% |
| 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 | - | 0.5515 | 55.15% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5397 | 53.97% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7392 | 73.92% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5533 | 55.33% |
| Acute Oral Toxicity (c) | III | 0.5901 | 59.01% |
| Estrogen receptor binding | + | 0.7301 | 73.01% |
| Androgen receptor binding | + | 0.7330 | 73.30% |
| Thyroid receptor binding | + | 0.7305 | 73.05% |
| Glucocorticoid receptor binding | + | 0.7832 | 78.32% |
| Aromatase binding | + | 0.6689 | 66.89% |
| PPAR gamma | + | 0.6517 | 65.17% |
| Honey bee toxicity | - | 0.8653 | 86.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| 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 | 97.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.39% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.21% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.48% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.09% | 94.45% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.86% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.37% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.50% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.39% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.58% | 91.19% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.58% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.54% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.44% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74820653 |
| LOTUS | LTS0211538 |
| wikiData | Q104202954 |