(4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bR)-10-[(2R,3S,4R,5S)-4-hydroxy-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: e6de53c6-c050-43e0-b942-50d8dcfa5d59
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bR)-10-[(2R,3S,4R,5S)-4-hydroxy-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@@H]6[C@H]([C@@H]([C@H](CO6)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O
• InChI: InChI=1S/C47H76O18/c1-42(2)13-15-47(41(58)59)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)64-40-37(65-39-36(57)34(55)31(52)25(19-49)62-39)32(53)26(20-60-40)63-38-35(56)33(54)30(51)24(18-48)61-38/h7,23-40,48-57H,8-21H2,1-6H3,(H,58,59)/t23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,43+,44-,45-,46-,47-/m1/s1
• InChI Key: RADJMOTZTBOWET-FBPHBQCHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₈
• Molecular Weight: 929.10 g/mol
• Exact Mass: 928.50316557 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: 1.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.87%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.09%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.56%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.25%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.53%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	87.96%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.62%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.91%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.14%	99.17%
CHEMBL5028	O14672	ADAM10	83.86%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.41%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.08%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.71%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	81.38%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.48%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.01%	91.07%

Plants that contains it

• Pulsatilla campanella

Cross-Links

• PubChem: 162885207
• LOTUS: LTS0181469
• wikiData: Q105232539