(1R,2S,4aS,6aR,6aS,6bS,8aS,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Internal ID | c564d2d0-8b3e-4481-bd17-c1a313ec97ea |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (1R,2S,4aS,6aR,6aS,6bS,8aS,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O |
SMILES (Isomeric) | C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@H]2[C@@H]1C)C)C(=O)O |
InChI | InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22+,23-,24+,27-,28+,29-,30-/m0/s1 |
InChI Key | WCGUUGGRBIKTOS-FTBVRPNCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H48O3 |
Molecular Weight | 456.70 g/mol |
Exact Mass | 456.36034539 g/mol |
Topological Polar Surface Area (TPSA) | 57.50 Ų |
XlogP | 7.30 |
There are no found synonyms. |
![2D Structure of (1R,2S,4aS,6aR,6aS,6bS,8aS,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 2D Structure of (1R,2S,4aS,6aR,6aS,6bS,8aS,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/95d67160-85af-11ee-a08c-6592c9bd1622.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL1293236 | P46063 | ATP-dependent DNA helicase Q1 |
158.5 nM |
Potency |
via Super-PRED
|
CHEMBL5533 | Q04206 | Nuclear factor NF-kappa-B p65 subunit |
31 nM |
IC50 |
via Super-PRED
|
CHEMBL1741186 | P51449 | Nuclear receptor ROR-gamma |
130 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.51% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.14% | 90.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.47% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 85.40% | 98.95% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.53% | 85.30% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.97% | 91.19% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.12% | 93.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.08% | 97.50% |
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.
Diospyros kaki |
Leucosyke puya |
Phytolacca acinosa |
Prosopis glandulosa |
Rhododendron japonoheptamerum |
Thymus transcaucasicus |
Xanthorhiza simplicissima |
PubChem | 162948465 |
LOTUS | LTS0143296 |
wikiData | Q105301433 |