(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
| Internal ID | 1ab9439e-3d7b-4961-b6b7-d25cf5aa09f6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CC=C3C24C=CC5(C3(CCC(C5)O)C)OO4)C |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C |
| InChI | InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h12,15-16,18-23,29H,7-11,13-14,17H2,1-6H3/t19-,20-,21+,22-,23-,25-,26-,27-,28+/m1/s1 |
| InChI Key | DTHHHJHARPIYBK-YRJNGKHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/93247900-80cb-11ee-8f51-470acde7a237.jpg "2D Structure of (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6931 | 69.31% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5740 | 57.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8128 | 81.28% |
| P-glycoprotein inhibitior | - | 0.4681 | 46.81% |
| P-glycoprotein substrate | + | 0.5463 | 54.63% |
| CYP3A4 substrate | + | 0.6706 | 67.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7078 | 70.78% |
| CYP3A4 inhibition | - | 0.7088 | 70.88% |
| CYP2C9 inhibition | - | 0.8715 | 87.15% |
| CYP2C19 inhibition | - | 0.8868 | 88.68% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.8409 | 84.09% |
| CYP2C8 inhibition | - | 0.6569 | 65.69% |
| CYP inhibitory promiscuity | - | 0.8478 | 84.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5781 | 57.81% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9608 | 96.08% |
| Skin irritation | - | 0.5997 | 59.97% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | + | 0.5417 | 54.17% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7892 | 78.92% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5494 | 54.94% |
| skin sensitisation | - | 0.6766 | 67.66% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7762 | 77.62% |
| Acute Oral Toxicity (c) | I | 0.3080 | 30.80% |
| Estrogen receptor binding | + | 0.8166 | 81.66% |
| Androgen receptor binding | + | 0.7671 | 76.71% |
| Thyroid receptor binding | + | 0.7148 | 71.48% |
| Glucocorticoid receptor binding | + | 0.7866 | 78.66% |
| Aromatase binding | + | 0.6241 | 62.41% |
| PPAR gamma | - | 0.4927 | 49.27% |
| Honey bee toxicity | - | 0.7677 | 76.77% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9542 | 95.42% |
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 | 98.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.22% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.66% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.18% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.33% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.46% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.65% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.67% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.80% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.23% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163015661 |
| LOTUS | LTS0274823 |
| wikiData | Q104988722 |