methyl (3R,4S,4aR,6aS,14aS,14bS)-3,4,10-trihydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate
Internal ID | a2fe0a64-2768-43e4-991a-1424a4ad241e |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids |
IUPAC Name | methyl (3R,4S,4aR,6aS,14aS,14bS)-3,4,10-trihydroxy-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(C(C5(C1)C)O)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]5CC([C@H]([C@H]([C@@]5(C1)C)O)O)(C)C(=O)OC)C)C)O)C |
InChI | InChI=1S/C30H38O6/c1-15-13-29(5)21(14-30(6,26(35)36-7)25(34)24(29)33)28(4)11-10-27(3)18(22(15)28)9-8-17-16(2)23(32)20(31)12-19(17)27/h8-9,12,21,24-25,32-34H,10-11,13-14H2,1-7H3/t21-,24+,25-,27+,28-,29+,30?/m0/s1 |
InChI Key | APGPWXZLGUDEGW-YPWNTAFOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H38O6 |
Molecular Weight | 494.60 g/mol |
Exact Mass | 494.26683893 g/mol |
Topological Polar Surface Area (TPSA) | 104.00 Ų |
XlogP | 3.50 |
There are no found synonyms. |
![2D Structure of methyl (3R,4S,4aR,6aS,14aS,14bS)-3,4,10-trihydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate 2D Structure of methyl (3R,4S,4aR,6aS,14aS,14bS)-3,4,10-trihydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/931a7ef0-8537-11ee-a761-ed2642168176.jpg)
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.89% | 83.82% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.26% | 94.45% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.43% | 94.75% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.66% | 91.07% |
CHEMBL2581 | P07339 | Cathepsin D | 87.31% | 98.95% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.09% | 99.23% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 84.64% | 91.49% |
CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 83.96% | 95.52% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.68% | 94.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.55% | 85.14% |
CHEMBL5028 | O14672 | ADAM10 | 81.35% | 97.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.23% | 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 | 163189681 |
LOTUS | LTS0143814 |
wikiData | Q104916264 |