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

Details

• Internal ID: 22cfe5a3-6d5c-4059-b128-6bb56284abea
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC=C6C3(CCC7(C6CC(=C)CC7)C(=O)O)C)C)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(=C)CC5)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C40H62O12/c1-20-9-14-40(35(47)48)16-15-38(5)21(22(40)17-20)7-8-26-37(4)12-11-27(36(2,3)25(37)10-13-39(26,38)6)51-34-32(28(43)23(42)19-49-34)52-33-31(46)30(45)29(44)24(18-41)50-33/h7,22-34,41-46H,1,8-19H2,2-6H3,(H,47,48)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38+,39+,40-/m0/s1
• InChI Key: LWPDEEMGZATEMB-RDOCIEILSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₁₂
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.42412741 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 3.10

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	97.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.61%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.38%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.72%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.27%	95.89%
CHEMBL5028	O14672	ADAM10	86.38%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.07%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.06%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.94%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.19%	94.33%
CHEMBL237	P41145	Kappa opioid receptor	82.16%	98.10%
CHEMBL5255	O00206	Toll-like receptor 4	81.69%	92.50%
CHEMBL233	P35372	Mu opioid receptor	80.86%	97.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.22%	99.17%

Plants that contains it

• Akebia trifoliata

Cross-Links

• PubChem: 21607576
• LOTUS: LTS0191422
• wikiData: Q105158477