(3S,5R,6S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
| Internal ID | 89cf9573-b638-4aad-8593-6cd5db946d41 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5R,6S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O4/c1-17(21-14-19(21)3)6-7-18(2)22-8-9-23-24-15-25(31)29(33)16-20(30)10-11-27(29,5)28(24,32)13-12-26(22,23)4/h15,17-23,25,30-33H,6-14,16H2,1-5H3/t17-,18-,19-,20+,21+,22-,23+,25+,26-,27-,28-,29+/m1/s1 |
| InChI Key | WEHHOTPFPNWESE-UUUHKDFISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O4 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,5R,6S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/98e0b440-8632-11ee-810b-cf2dc469d0dc.jpg "2D Structure of (3S,5R,6S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9766 | 97.66% |
| Caco-2 | - | 0.5690 | 56.90% |
| Blood Brain Barrier | + | 0.7899 | 78.99% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5341 | 53.41% |
| OATP2B1 inhibitior | - | 0.5743 | 57.43% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5435 | 54.35% |
| P-glycoprotein inhibitior | - | 0.6673 | 66.73% |
| P-glycoprotein substrate | + | 0.6533 | 65.33% |
| CYP3A4 substrate | + | 0.6519 | 65.19% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.8592 | 85.92% |
| CYP2C9 inhibition | - | 0.8304 | 83.04% |
| CYP2C19 inhibition | - | 0.7295 | 72.95% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.8681 | 86.81% |
| CYP2C8 inhibition | - | 0.7723 | 77.23% |
| CYP inhibitory promiscuity | - | 0.8521 | 85.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6450 | 64.50% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9590 | 95.90% |
| Skin irritation | + | 0.5781 | 57.81% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5087 | 50.87% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6121 | 61.21% |
| skin sensitisation | - | 0.8068 | 80.68% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7193 | 71.93% |
| Acute Oral Toxicity (c) | I | 0.3598 | 35.98% |
| Estrogen receptor binding | + | 0.7430 | 74.30% |
| Androgen receptor binding | + | 0.7962 | 79.62% |
| Thyroid receptor binding | + | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | + | 0.7653 | 76.53% |
| Aromatase binding | + | 0.5291 | 52.91% |
| PPAR gamma | - | 0.5502 | 55.02% |
| Honey bee toxicity | - | 0.8087 | 80.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9823 | 98.23% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.99% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.80% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.99% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.44% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.04% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.63% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.46% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.50% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.35% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.39% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.60% | 98.95% |
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 | 16099500 |
| LOTUS | LTS0034879 |
| wikiData | Q105302991 |