(1R,3aS,5aR,6R,8aR)-6-[(2S)-6-carboxy-6-hydroxy-3-oxoheptan-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 | 745084cc-931b-47c0-bd49-ffc34cc69373 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | (1R,3aS,5aR,6R,8aR)-6-[(2S)-6-carboxy-6-hydroxy-3-oxoheptan-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(C1CCC2(C1(CCC3=C2CCC4C3(CCC4(C)C(=O)O)C)C)C)C(=O)CCC(C)(C(=O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@]4(C)C(=O)O)C)C)C)C(=O)CCC(C)(C(=O)O)O |
| InChI | InChI=1S/C29H44O6/c1-17(21(30)11-14-29(6,35)24(33)34)18-9-12-28(5)20-7-8-22-25(2,15-16-26(22,3)23(31)32)19(20)10-13-27(18,28)4/h17-18,22,35H,7-16H2,1-6H3,(H,31,32)(H,33,34)/t17-,18+,22?,25+,26+,27+,28-,29?/m0/s1 |
| InChI Key | UNMKHLMLPLRZMC-RLMBPSSXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O6 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,5aR,6R,8aR)-6-[(2S)-6-carboxy-6-hydroxy-3-oxoheptan-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/a74624e0-85f2-11ee-a020-1b7e0410771c.jpg "2D Structure of (1R,3aS,5aR,6R,8aR)-6-[(2S)-6-carboxy-6-hydroxy-3-oxoheptan-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 | + | 0.9784 | 97.84% |
| Caco-2 | - | 0.5430 | 54.30% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8112 | 81.12% |
| OATP2B1 inhibitior | - | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.7768 | 77.68% |
| OATP1B3 inhibitior | + | 0.8659 | 86.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7053 | 70.53% |
| BSEP inhibitior | + | 0.6779 | 67.79% |
| P-glycoprotein inhibitior | - | 0.4885 | 48.85% |
| P-glycoprotein substrate | - | 0.5719 | 57.19% |
| CYP3A4 substrate | + | 0.6448 | 64.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.7607 | 76.07% |
| CYP2C9 inhibition | - | 0.8800 | 88.00% |
| CYP2C19 inhibition | - | 0.8636 | 86.36% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.8809 | 88.09% |
| CYP2C8 inhibition | + | 0.5284 | 52.84% |
| CYP inhibitory promiscuity | - | 0.9171 | 91.71% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6902 | 69.02% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9254 | 92.54% |
| Skin irritation | + | 0.5986 | 59.86% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6484 | 64.84% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6737 | 67.37% |
| skin sensitisation | - | 0.7014 | 70.14% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7743 | 77.43% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6849 | 68.49% |
| Acute Oral Toxicity (c) | IV | 0.4965 | 49.65% |
| Estrogen receptor binding | + | 0.6888 | 68.88% |
| Androgen receptor binding | + | 0.7139 | 71.39% |
| Thyroid receptor binding | + | 0.6896 | 68.96% |
| Glucocorticoid receptor binding | + | 0.7936 | 79.36% |
| Aromatase binding | + | 0.7687 | 76.87% |
| PPAR gamma | + | 0.6578 | 65.78% |
| Honey bee toxicity | - | 0.8790 | 87.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 97.00% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.54% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.94% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.89% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.87% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.61% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.92% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.78% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.77% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.75% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.71% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.48% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101663497 |
| LOTUS | LTS0232285 |
| wikiData | Q105246306 |