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

Details

• Internal ID: 9565e496-75f2-43b4-bb8a-1b45552ac8b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,3R,4R,4aS,6S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,3,6-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(C(CC7(C6C(C(C(C7OC8C(C(C(C(O8)CO)O)OC9C(C(C(O9)CO)O)O)O)O)(C)C)O)C(=O)O)O)C)C)C)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5([C@H](C[C@@]7([C@H]6[C@@H](C([C@H]([C@@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)(C)C)O)C(=O)O)O)C)C)C)CO)O)O)O)O
• InChI: InChI=1S/C53H86O25/c1-19-29(58)33(62)35(64)43(71-19)76-38-31(60)22(17-55)73-45(36(38)65)75-27-12-13-50(6)24(48(27,2)3)11-14-51(7)25(50)10-9-20-28-40(67)49(4,5)41(68)42(53(28,47(69)70)15-26(57)52(20,51)8)78-46-37(66)39(32(61)23(18-56)74-46)77-44-34(63)30(59)21(16-54)72-44/h9,19,21-46,54-68H,10-18H2,1-8H3,(H,69,70)/t19-,21-,22+,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51+,52-,53-/m0/s1
• InChI Key: WWCMTPDQHDBIPM-GBSOPKHLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₅
• Molecular Weight: 1123.20 g/mol
• Exact Mass: 1122.54581822 g/mol
• Topological Polar Surface Area (TPSA): 415.00 Ų
• XlogP: -2.20

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	97.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.81%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.39%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	91.48%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.16%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.37%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.17%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.98%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.97%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.78%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.49%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.70%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.51%	95.89%
CHEMBL5028	O14672	ADAM10	83.43%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.38%	94.33%
CHEMBL2581	P07339	Cathepsin D	81.26%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	81.09%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.98%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.57%	100.00%

Plants that contains it

• Phlomidoschema parviflorum

Cross-Links

• PubChem: 162976458
• LOTUS: LTS0241186
• wikiData: Q105313921