(3S,5S,6R,9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,9-triol
| Internal ID | 22de4631-485a-4ddc-9079-873189556c3b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,6R,9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,9-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-9-10-21-22-16-24(29)23-15-19(28)11-12-26(23,5)27(22,30)14-13-25(20,21)4/h6,8,16-21,23-24,28-30H,7,9-15H2,1-5H3/b8-6+/t18-,19+,20-,21+,23-,24-,25-,26+,27-/m1/s1 |
| InChI Key | CTEZGKJAIWCKTQ-ZQORHGTKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,5S,6R,9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,9-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9f945870-8224-11ee-9a21-73a50ef96d2a.jpg "2D Structure of (3S,5S,6R,9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,9-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5162 | 51.62% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6701 | 67.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7321 | 73.21% |
| OATP1B3 inhibitior | + | 0.9762 | 97.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8030 | 80.30% |
| P-glycoprotein inhibitior | - | 0.6596 | 65.96% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6681 | 66.81% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7563 | 75.63% |
| CYP3A4 inhibition | - | 0.8138 | 81.38% |
| CYP2C9 inhibition | - | 0.9233 | 92.33% |
| CYP2C19 inhibition | - | 0.8846 | 88.46% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.9402 | 94.02% |
| CYP2C8 inhibition | - | 0.6350 | 63.50% |
| CYP inhibitory promiscuity | - | 0.5789 | 57.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6202 | 62.02% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9690 | 96.90% |
| Skin irritation | + | 0.5670 | 56.70% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4224 | 42.24% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6459 | 64.59% |
| skin sensitisation | - | 0.5491 | 54.91% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8570 | 85.70% |
| Acute Oral Toxicity (c) | III | 0.5506 | 55.06% |
| Estrogen receptor binding | + | 0.8585 | 85.85% |
| Androgen receptor binding | + | 0.7140 | 71.40% |
| Thyroid receptor binding | + | 0.6960 | 69.60% |
| Glucocorticoid receptor binding | + | 0.7475 | 74.75% |
| Aromatase binding | + | 0.5272 | 52.72% |
| PPAR gamma | - | 0.5162 | 51.62% |
| Honey bee toxicity | - | 0.7844 | 78.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 96.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.19% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.29% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.50% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.31% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.58% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.72% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.53% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.23% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.14% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.06% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.31% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.14% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.13% | 93.56% |
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 | 162848393 |
| LOTUS | LTS0245575 |
| wikiData | Q104969754 |