(1S,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aS,13bS)-5a,5b,8,13b-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
| Internal ID | f33fe9ca-7406-47a8-a5ad-046ab42a53b2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Sulfated steroids |
| IUPAC Name | (1S,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aS,13bS)-5a,5b,8,13b-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1(C3CCC4C5CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)OS(=O)(=O)O)C)C(=O)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@@]1([C@H]3CC[C@@H]4[C@H]5CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)OS(=O)(=O)O)C)C(=O)O |
| InChI | InChI=1S/C30H46O8S/c1-17(2)19-12-14-30(25(33)34)16-15-27(4)22(29(19,30)6)9-8-20-18-7-10-23(38-39(35,36)37)28(5,24(31)32)21(18)11-13-26(20,27)3/h18-23H,1,7-16H2,2-6H3,(H,31,32)(H,33,34)(H,35,36,37)/t18-,19+,20-,21-,22+,23+,26-,27-,28+,29+,30-/m1/s1 |
| InChI Key | FLNIJRUUQKZNJJ-XAYQEABYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O8S |
| Molecular Weight | 566.70 g/mol |
| Exact Mass | 566.29133959 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (1S,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aS,13bS)-5a,5b,8,13b-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f6d2cac0-86d8-11ee-9d20-49948afbeb48.jpg "2D Structure of (1S,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aS,13bS)-5a,5b,8,13b-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.94% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.90% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.58% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.89% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.78% | 97.93% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.86% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.54% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.97% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.39% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.16% | 85.31% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.84% | 89.44% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.37% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 83.96% | 96.01% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.41% | 97.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.72% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.99% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.79% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.39% | 92.50% |
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.
| Gypsophila repens |
| PubChem | 163103995 |
| LOTUS | LTS0140127 |
| wikiData | Q104997281 |