(3S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 7dbf40a3-11dd-4a72-bb31-7c90c10044f3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (3S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-15-17-30(8)24-13-11-22-23(12-14-25(31)27(22,4)5)28(24,6)18-19-29(21,30)7/h9,11,16,20-21,23-25,31-32H,10,12-15,17-19H2,1-8H3/b16-9+/t20-,21-,23+,24-,25+,28+,29-,30+/m1/s1 |
| InChI Key | HUBCBTPRWVQPAJ-PMUCSDFISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9ec8cb00-803b-11ee-9779-67a6cab38f57.jpg "2D Structure of (3S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5193 | 51.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8676 | 86.76% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8292 | 82.92% |
| P-glycoprotein inhibitior | - | 0.5566 | 55.66% |
| P-glycoprotein substrate | - | 0.5667 | 56.67% |
| CYP3A4 substrate | + | 0.6558 | 65.58% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7563 | 75.63% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | - | 0.5776 | 57.76% |
| CYP inhibitory promiscuity | - | 0.5193 | 51.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9532 | 95.32% |
| Skin irritation | + | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7591 | 75.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8121 | 81.21% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8013 | 80.13% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.8750 | 87.50% |
| Androgen receptor binding | + | 0.7081 | 70.81% |
| Thyroid receptor binding | + | 0.7319 | 73.19% |
| Glucocorticoid receptor binding | + | 0.7868 | 78.68% |
| Aromatase binding | + | 0.7048 | 70.48% |
| PPAR gamma | + | 0.5979 | 59.79% |
| Honey bee toxicity | - | 0.8367 | 83.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 97.53% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 92.37% | 99.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.55% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.76% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.23% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.61% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.47% | 93.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.38% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.14% | 91.07% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.99% | 87.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.63% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.36% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.28% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.22% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.13% | 85.31% |
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 | 162921109 |
| LOTUS | LTS0258916 |
| wikiData | Q105033708 |