(3S,4S,7R,8R,9S,10S,13R,14S,17R)-4-(hydroxymethyl)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | c9c69075-2175-4d45-b698-3b4246cba946 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (3S,4S,7R,8R,9S,10S,13R,14S,17R)-4-(hydroxymethyl)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(CC(C=C(C)C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)CO)O)OC)C)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]([C@]4(C)CO)O)OC)C)C)C |
| InChI | InChI=1S/C31H52O4/c1-19(2)15-21(33)16-20(3)22-11-12-31(7)27-25(35-8)17-24-23(9-10-26(34)29(24,5)18-32)28(27,4)13-14-30(22,31)6/h15,17,20-23,25-27,32-34H,9-14,16,18H2,1-8H3/t20-,21+,22-,23-,25-,26+,27-,28+,29-,30-,31+/m1/s1 |
| InChI Key | XIQPIAMRFKEZPL-NYSMGWOWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O4 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of (3S,4S,7R,8R,9S,10S,13R,14S,17R)-4-(hydroxymethyl)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5dc16080-85ca-11ee-8350-416950192dab.jpg "2D Structure of (3S,4S,7R,8R,9S,10S,13R,14S,17R)-4-(hydroxymethyl)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.42% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.29% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.51% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.20% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.34% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.41% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.89% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.79% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.04% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.93% | 98.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.86% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.76% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.74% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.22% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.18% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.31% | 97.79% |
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 balsamina |
| PubChem | 162965756 |
| LOTUS | LTS0129122 |
| wikiData | Q105328677 |