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

Details

• Internal ID: 75e3e5c3-99d0-4e91-8d5e-382c0c46b1c9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)C=O)O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(C[C@@H]5O)(C)C)C=O)O)C)C)(C)C)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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O
• InChI: InChI=1S/C53H86O23/c1-48(2)14-23-22-8-9-29-50(5)12-11-32(49(3,4)28(50)10-13-51(29,6)52(22,7)16-31(59)53(23,21-57)30(58)15-48)74-47-43(35(62)27(20-69-47)73-44-39(66)36(63)33(60)24(17-54)70-44)76-46-41(68)38(65)42(26(19-56)72-46)75-45-40(67)37(64)34(61)25(18-55)71-45/h8,21,23-47,54-56,58-68H,9-20H2,1-7H3/t23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,50+,51-,52-,53-/m1/s1
• InChI Key: UFSPIXDWWJZKPR-QHSJPBSHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₃
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.55598899 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: -1.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.71%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.13%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.68%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.34%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.22%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.13%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.41%	97.36%
CHEMBL2581	P07339	Cathepsin D	84.40%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.52%	96.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.21%	93.00%
CHEMBL5028	O14672	ADAM10	82.01%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.89%	95.93%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.50%	97.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.87%	94.75%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.71%	90.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.08%	94.33%

Plants that contains it

• Lysimachia thyrsiflora

Cross-Links

• PubChem: 162916943
• LOTUS: LTS0183138
• wikiData: Q105272085