(2S,8R,9R,10R,13S,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5S)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
| Internal ID | 283c0ba9-a4a8-445f-b132-450ac1abb30c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (2S,8R,9R,10R,13S,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5S)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)CC(C(C)(C)O)O)O)O)C)C |
| SMILES (Isomeric) | C[C@]12C[C@@H]([C@H]([C@@]1(CC(=O)[C@@]3([C@@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@@](C)(C(=O)C[C@@H](C(C)(C)O)O)O)O |
| InChI | InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18+,19-,20+,23-,27-,28+,29+,30-/m1/s1 |
| InChI Key | ABNDMUIXCBUBLO-VFQZCGGJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O8 |
| Molecular Weight | 534.70 g/mol |
| Exact Mass | 534.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (2S,8R,9R,10R,13S,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5S)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a5ee4a10-82c6-11ee-ad4a-2bfae7716258.jpg "2D Structure of (2S,8R,9R,10R,13S,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5S)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.29% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.92% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.44% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.26% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.66% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.41% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.13% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.02% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.98% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.11% | 98.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.37% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.10% | 91.19% |
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.
| Cucumis melo |
| PubChem | 154496393 |
| LOTUS | LTS0089494 |
| wikiData | Q104908711 |