methyl (2S,3S,6aS,14aS,14bR)-3,10-dihydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate
| Internal ID | 098e24c7-190c-40fa-b626-bfc6616abc13 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids |
| IUPAC Name | methyl (2S,3S,6aS,14aS,14bR)-3,10-dihydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate |
| SMILES (Canonical) | CC1=C2C3=CC=C4C(=C(C(=O)C=C4C3(CCC2(C5CC(C(CC5(C1)C)O)(C)C(=O)OC)C)C)O)C |
| SMILES (Isomeric) | CC1=C2C3=CC=C4C(=C(C(=O)C=C4[C@@]3(CC[C@]2([C@@H]5C[C@]([C@H](CC5(C1)C)O)(C)C(=O)OC)C)C)O)C |
| InChI | InChI=1S/C30H38O5/c1-16-13-27(3)15-23(32)30(6,26(34)35-7)14-22(27)29(5)11-10-28(4)19(24(16)29)9-8-18-17(2)25(33)21(31)12-20(18)28/h8-9,12,22-23,32-33H,10-11,13-15H2,1-7H3/t22-,23+,27?,28-,29+,30+/m1/s1 |
| InChI Key | AKILTDMBUDIAST-GIEYBNHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O5 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.03% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.65% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.63% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.57% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.95% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.86% | 99.23% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 87.48% | 95.52% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.64% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.64% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.23% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.88% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.61% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
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.
| Cheiloclinium cognatum |
| PubChem | 163188955 |
| LOTUS | LTS0056107 |
| wikiData | Q104913657 |