(2R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 0cf9ead0-62f1-4fcc-8443-6c3e5b756885 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C(=O)OC |
| SMILES (Isomeric) | C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC |
| InChI | InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1 |
| InChI Key | YAGYBNOEVSEGSL-AVMVPFGMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O6 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.50 |
| 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 | 95.30% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.75% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 86.96% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.77% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.16% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.63% | 95.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.90% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.89% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.29% | 95.50% |
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.
| Anisomeria coriacea |
| Diploclisia glaucescens |
| Phytolacca americana |
| Phytolacca dodecandra |
| Phytolacca icosandra |
| PubChem | 179657 |
| LOTUS | LTS0103411 |
| wikiData | Q105345386 |