[(2S,3S,4aS,5R,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,1,4a,6-tetramethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: ed1f83c5-3bfb-42bf-bec4-1a3756e84553
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(2S,3S,4aS,5R,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,1,4a,6-tetramethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(CC2(C(C1(C)C)CC=C(C2CCC(C)CCOC(=O)C)C)C)OC3C(C(C(C(O3)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1[C@H](C[C@@]2([C@@H](C1(C)C)CC=C([C@H]2CC[C@H](C)CCOC(=O)C)C)C)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C39H60O12/c1-13-22(3)36(44)51-35-30(50-37-34(49-28(9)43)33(48-27(8)42)32(24(5)46-37)47-26(7)41)20-39(12)29(16-14-21(2)18-19-45-25(6)40)23(4)15-17-31(39)38(35,10)11/h13,15,21,24,29-35,37H,14,16-20H2,1-12H3/b22-13-/t21-,24-,29+,30-,31+,32+,33+,34-,35+,37+,39-/m0/s1
• InChI Key: FLYDNZLMEMOFIR-NIOQEVBGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₀O₁₂
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.40847734 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 6.60

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.11%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.14%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.73%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	92.72%	94.73%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.63%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.94%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.85%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.21%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.52%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.37%	95.56%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	87.24%	91.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.66%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.45%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.84%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.75%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.78%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.13%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.60%	91.07%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.20%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.11%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.73%	97.36%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.49%	94.62%

Plants that contains it

• Gymnosperma glutinosum

Cross-Links

• PubChem: 162912289
• LOTUS: LTS0182236
• wikiData: Q104997621