(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,8,9,10,11,12-decahydro-1H-chrysene-1-carboxylic acid

Details

• Internal ID: dc76d371-eedf-445e-8091-79fdb5f57450
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,8,9,10,11,12-decahydro-1H-chrysene-1-carboxylic acid
• SMILES (Canonical): CC(C)C(C)C1(CCC2(C3=C(CCC2(C1C(=O)O)C)C4(CC(C(C(C4CC3)(C)C)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)C)C)C
• SMILES (Isomeric): C[C@H](C(C)C)[C@]1(CC[C@@]2(C3=C(CC[C@]2([C@@H]1C(=O)O)C)[C@]4(C[C@H]([C@@H](C([C@@H]4CC3)(C)C)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)OC(=O)C)C)C)C
• InChI: InChI=1S/C38H62O10/c1-19(2)20(3)35(7)15-16-37(9)23-11-12-26-34(5,6)31(48-33-29(43)28(42)27(41)25(18-39)47-33)24(46-21(4)40)17-36(26,8)22(23)13-14-38(37,10)30(35)32(44)45/h19-20,24-31,33,39,41-43H,11-18H2,1-10H3,(H,44,45)/t20-,24-,25-,26+,27+,28+,29-,30-,31+,33-,35-,36-,37-,38+/m1/s1
• InChI Key: VAULMUOCCMYLIA-GRTXKOHQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₀
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.43429817 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 5.70

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	98.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.91%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.37%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.78%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.97%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.11%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.47%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.86%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.52%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.50%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.55%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.23%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.73%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.64%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.61%	82.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.81%	95.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.00%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.83%	94.08%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.85%	95.71%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.71%	89.05%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.51%	92.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.50%	99.17%
CHEMBL5028	O14672	ADAM10	81.29%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.10%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.28%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.07%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16129595
• LOTUS: LTS0122299
• wikiData: Q105282998