[(1S,3aS,3bR,5aR,6R,8aR,10aS)-3a,5a-dimethyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,3b,4,5,6,7,8,8a,10,10a-dodecahydroindeno[5,4-e]inden-1-yl]methanol
| Internal ID | 7dae2efc-e92d-48f5-ae7e-3e2f35238a65 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [(1S,3aS,3bR,5aR,6R,8aR,10aS)-3a,5a-dimethyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,3b,4,5,6,7,8,8a,10,10a-dodecahydroindeno[5,4-e]inden-1-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)22-11-12-24-21-9-10-23-20(17-28)13-15-27(23,5)25(21)14-16-26(22,24)4/h6,8-9,18-20,22-25,28H,7,10-17H2,1-5H3/b8-6+/t19-,20-,22-,23+,24+,25+,26-,27+/m1/s1 |
| InChI Key | ZFEMKNUYYBDBGZ-RHPBHAMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,3aS,3bR,5aR,6R,8aR,10aS)-3a,5a-dimethyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,3b,4,5,6,7,8,8a,10,10a-dodecahydroindeno[5,4-e]inden-1-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/26c9acb0-862c-11ee-8e15-7b7d65c97116.jpg "2D Structure of [(1S,3aS,3bR,5aR,6R,8aR,10aS)-3a,5a-dimethyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,3b,4,5,6,7,8,8a,10,10a-dodecahydroindeno[5,4-e]inden-1-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.6519 | 65.19% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6599 | 65.99% |
| OATP2B1 inhibitior | - | 0.8645 | 86.45% |
| OATP1B1 inhibitior | + | 0.8105 | 81.05% |
| OATP1B3 inhibitior | + | 0.8095 | 80.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8721 | 87.21% |
| P-glycoprotein inhibitior | - | 0.5488 | 54.88% |
| P-glycoprotein substrate | - | 0.6613 | 66.13% |
| CYP3A4 substrate | + | 0.6112 | 61.12% |
| CYP2C9 substrate | - | 0.7775 | 77.75% |
| CYP2D6 substrate | - | 0.7565 | 75.65% |
| CYP3A4 inhibition | - | 0.8434 | 84.34% |
| CYP2C9 inhibition | - | 0.5737 | 57.37% |
| CYP2C19 inhibition | - | 0.6450 | 64.50% |
| CYP2D6 inhibition | - | 0.9081 | 90.81% |
| CYP1A2 inhibition | - | 0.8429 | 84.29% |
| CYP2C8 inhibition | - | 0.7483 | 74.83% |
| CYP inhibitory promiscuity | + | 0.5718 | 57.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6209 | 62.09% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | - | 0.7237 | 72.37% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7249 | 72.49% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5049 | 50.49% |
| skin sensitisation | + | 0.5845 | 58.45% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7364 | 73.64% |
| Acute Oral Toxicity (c) | III | 0.4914 | 49.14% |
| Estrogen receptor binding | + | 0.7763 | 77.63% |
| Androgen receptor binding | - | 0.5422 | 54.22% |
| Thyroid receptor binding | + | 0.6413 | 64.13% |
| Glucocorticoid receptor binding | + | 0.7810 | 78.10% |
| Aromatase binding | - | 0.7058 | 70.58% |
| PPAR gamma | - | 0.5680 | 56.80% |
| Honey bee toxicity | - | 0.8576 | 85.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 97.21% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.77% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.67% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.30% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.14% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.31% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.07% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.72% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.99% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.62% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.07% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.51% | 83.57% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.17% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.71% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.30% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.38% | 98.10% |
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 | 163186090 |
| LOTUS | LTS0090308 |
| wikiData | Q105374061 |