(4aS,6aS,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-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: 7cfaf688-a468-4db4-b8ba-bc4814392a6b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aS,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-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): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)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](CO[C@H]2O[C@H]3CC[C@]4([C@@H]([C@]3(C)CO)CC[C@@]5([C@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)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](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O
• InChI: InChI=1S/C57H92O25/c1-24-34(63)44(81-48-39(68)37(66)43(30(19-58)77-48)80-47-40(69)42(29(62)22-74-47)79-46-38(67)35(64)27(60)20-73-46)41(70)49(76-24)82-45-36(65)28(61)21-75-50(45)78-33-11-12-53(4)31(54(33,5)23-59)10-13-56(7)32(53)9-8-25-26-18-52(2,3)14-16-57(26,51(71)72)17-15-55(25,56)6/h8,24,26-50,58-70H,9-23H2,1-7H3,(H,71,72)/t24-,26-,27+,28-,29-,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43+,44+,45+,46-,47-,48-,49-,50-,53-,54-,55+,56+,57-/m0/s1
• InChI Key: ILXRLJLIYVJLBT-WAKSLYORSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₂O₂₅
• Molecular Weight: 1177.30 g/mol
• Exact Mass: 1176.59276842 g/mol
• Topological Polar Surface Area (TPSA): 393.00 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	97.16%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.49%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.40%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.57%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.73%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.13%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.55%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.03%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.56%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.80%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.52%	91.07%
CHEMBL5028	O14672	ADAM10	83.27%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.51%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.57%	96.77%
CHEMBL2581	P07339	Cathepsin D	81.48%	98.95%

Plants that contains it

• Blighia welwitschii

Cross-Links

• PubChem: 162883424
• LOTUS: LTS0018369
• wikiData: Q105115537