(4aS,6aR,6bR,8aR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Internal ID | 176f37b9-a67b-4da6-bfb6-63b0fe02f01f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
IUPAC Name | (4aS,6aR,6bR,8aR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid |
SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)CO)CCC3(C2C(CC4(C3=CCC5(C4CC(CC5)(C)C)C(=O)O)C)O)C)C |
SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]3([C@@H]2[C@@H](C[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)O)C)C |
InChI | InChI=1S/C32H50O6/c1-19(34)38-24-10-12-29(5)22(31(24,7)18-33)8-11-28(4)21-9-13-32(26(36)37)15-14-27(2,3)17-23(32)30(21,6)16-20(35)25(28)29/h9,20,22-25,33,35H,8,10-18H2,1-7H3,(H,36,37)/t20-,22-,23+,24+,25+,28+,29+,30-,31+,32-/m1/s1 |
InChI Key | JJFCAFYUQNMBBV-FWERRNHCSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C32H50O6 |
Molecular Weight | 530.70 g/mol |
Exact Mass | 530.36073931 g/mol |
Topological Polar Surface Area (TPSA) | 104.00 Ų |
XlogP | 5.80 |
There are no found synonyms. |
![2D Structure of (4aS,6aR,6bR,8aR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid 2D Structure of (4aS,6aR,6bR,8aR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/30f2c420-851b-11ee-9954-b1b8b6b2d1ae.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.37% | 83.82% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.76% | 94.62% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.69% | 97.09% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.22% | 94.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.08% | 95.89% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.64% | 94.08% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.37% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 83.37% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.36% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.34% | 91.19% |
CHEMBL2581 | P07339 | Cathepsin D | 82.04% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.02% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.10% | 91.07% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.07% | 97.25% |
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 | 10052734 |
LOTUS | LTS0250282 |
wikiData | Q105129614 |