(6R)-6-[(4aR,6aS,6bS,10aR,11bS)-4,4,6b,10,11b-pentamethyl-3-oxo-2,4a,5,6,6a,7,8,10a-octahydro-1H-benzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
Internal ID | f2946f30-2edf-421b-b81e-03457ffb6a22 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
IUPAC Name | (6R)-6-[(4aR,6aS,6bS,10aR,11bS)-4,4,6b,10,11b-pentamethyl-3-oxo-2,4a,5,6,6a,7,8,10a-octahydro-1H-benzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid |
SMILES (Canonical) | CC1=C(CCC2(C1C=C3C2CCC4C3(CCC(=O)C4(C)C)C)C)C(C)CCC=C(C)C(=O)O |
SMILES (Isomeric) | CC1=C(CC[C@@]2([C@H]1C=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@H](C)CCC=C(C)C(=O)O |
InChI | InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,17-18,22-23,25H,8-9,11-16H2,1-7H3,(H,32,33)/t18-,22-,23+,25+,29+,30-/m1/s1 |
InChI Key | AUFPPALHCVZINS-UJJWSJLSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H44O3 |
Molecular Weight | 452.70 g/mol |
Exact Mass | 452.32904526 g/mol |
Topological Polar Surface Area (TPSA) | 54.40 Ų |
XlogP | 6.30 |
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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.68% | 95.00% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.44% | 93.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.25% | 94.75% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.89% | 96.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.45% | 91.19% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.50% | 96.47% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.88% | 95.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.80% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.01% | 82.69% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.63% | 90.17% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.11% | 90.71% |
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.
Kadsura coccinea |
PubChem | 163056666 |
LOTUS | LTS0043838 |
wikiData | Q104918886 |