3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-hydroxy-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
| Internal ID | 814e463a-fb67-4684-a41a-a7483a83f661 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | 3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-hydroxy-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC(CC(C=C(C)C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC(=O)CC(=O)O)O)C=O)C)C |
| SMILES (Isomeric) | C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)OC(=O)CC(=O)O)O)C=O)C)C |
| InChI | InChI=1S/C33H50O7/c1-19(2)14-21(35)15-20(3)22-10-11-32(7)29-25(36)16-24-23(33(29,18-34)13-12-31(22,32)6)8-9-26(30(24,4)5)40-28(39)17-27(37)38/h14,16,18,20-23,25-26,29,35-36H,8-13,15,17H2,1-7H3,(H,37,38)/t20-,21+,22-,23-,25+,26+,29+,31-,32+,33-/m1/s1 |
| InChI Key | FBVRGVBJFOCJIL-MTJDMDBZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50O7 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of 3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-hydroxy-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6e525630-8663-11ee-8194-5188bed270a2.jpg "2D Structure of 3-[[(3S,7S,8S,9R,10R,13R,14S,17R)-9-formyl-7-hydroxy-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.98% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.81% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.24% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.98% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.75% | 91.07% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.71% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.69% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 85.25% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.63% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.58% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.02% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.98% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.17% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.27% | 92.62% |
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.
To see more specific details click the taxa you are interested in.
| Momordica charantia |
| PubChem | 162955067 |
| LOTUS | LTS0137869 |
| wikiData | Q104992966 |