10-Acetyloxy-11-hydroxy-4a-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Internal ID | f2b55bbd-257f-4a1f-b3e2-c9885428467c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 10-acetyloxy-11-hydroxy-4a-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
SMILES (Canonical) | CC(=O)OC1C(CC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)OC)C)C)C)O |
SMILES (Isomeric) | CC(=O)OC1C(CC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)OC)C)C)C)O |
InChI | InChI=1S/C33H50O7/c1-19(34)40-25-22(35)18-30(5)23(28(25,2)3)11-12-32(7)24(30)10-9-20-21-17-29(4,26(36)37)13-15-33(21,27(38)39-8)16-14-31(20,32)6/h9,21-25,35H,10-18H2,1-8H3,(H,36,37) |
InChI Key | BYKFDKFGANCJIB-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H50O7 |
Molecular Weight | 558.70 g/mol |
Exact Mass | 558.35565393 g/mol |
Topological Polar Surface Area (TPSA) | 110.00 Ų |
XlogP | 5.70 |
There are no found synonyms. |
![2D Structure of 10-Acetyloxy-11-hydroxy-4a-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 2D Structure of 10-Acetyloxy-11-hydroxy-4a-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/70587f90-861b-11ee-92fb-edf3431a5f17.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 | 98.24% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.20% | 94.45% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.96% | 83.82% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.86% | 91.19% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.92% | 90.17% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.90% | 93.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.75% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.16% | 96.77% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.56% | 94.33% |
CHEMBL2581 | P07339 | Cathepsin D | 84.55% | 98.95% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.12% | 95.17% |
CHEMBL5028 | O14672 | ADAM10 | 82.16% | 97.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.10% | 91.07% |
CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 81.42% | 90.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.34% | 82.69% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.55% | 95.89% |
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.
Phytolacca acinosa |
PubChem | 73657034 |
LOTUS | LTS0201217 |
wikiData | Q104949441 |