(2S,3S,4R,5S,6S)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aS,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxymethyl]-3,5-dihydroxy-4-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid

Details

• Internal ID: b7f3f9d8-d3c3-4185-9bf2-d87d8d84469e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: (2S,3S,4R,5S,6S)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aS,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxymethyl]-3,5-dihydroxy-4-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC3C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OCC6C(C(C(C(O6)C(=O)O)O)OCC7C(C(C(C(O7)O)O)O)O)O)C)C)C2CC1(C)C)O)COC(=O)C)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@H]3C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)OC[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)O)O)O)O)O)C)C)[C@@H]2CC1(C)C)O)COC(=O)C)O
• InChI: InChI=1S/C49H76O19/c1-9-22(2)43(61)68-41-40(58)49(21-65-23(3)51)26(17-45(41,4)5)24-10-11-29-46(6,25(24)16-31(49)52)14-12-30-47(29,7)15-13-32(48(30,8)20-50)63-18-28-34(54)38(37(57)39(66-28)42(59)60)64-19-27-33(53)35(55)36(56)44(62)67-27/h9-10,25-41,44,50,52-58,62H,11-21H2,1-8H3,(H,59,60)/b22-9+/t25-,26+,27-,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-,39+,40+,41+,44+,46+,47-,48+,49+/m1/s1
• InChI Key: SGSUBNAAZPQBQZ-ZPIQGPGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₆O₁₉
• Molecular Weight: 969.10 g/mol
• Exact Mass: 968.49808019 g/mol
• Topological Polar Surface Area (TPSA): 309.00 Ų
• XlogP: 1.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.12%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.59%	97.25%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	93.36%	91.65%
CHEMBL221	P23219	Cyclooxygenase-1	91.53%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.02%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.89%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.43%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.62%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.23%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.19%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.92%	93.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.14%	95.93%
CHEMBL5028	O14672	ADAM10	82.85%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.83%	99.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.41%	94.23%
CHEMBL5957	P21589	5'-nucleotidase	82.10%	97.78%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.50%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	80.65%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.56%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.41%	91.24%

Plants that contains it

• Gymnema sylvestre

Cross-Links

• PubChem: 163007042
• LOTUS: LTS0085326
• wikiData: Q105252587