[(3S,3aR,4S,9aS,9bS)-3,6-dimethyl-2,7-dioxo-9-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-[(3aS,5R)-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-azulen-5-yl]prop-2-enoate

Details

• Internal ID: 72915303-424f-47a7-9a6b-22aa70a76361
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(3S,3aR,4S,9aS,9bS)-3,6-dimethyl-2,7-dioxo-9-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-[(3aS,5R)-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-azulen-5-yl]prop-2-enoate
• SMILES (Canonical): CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)COC4C(C(C(C(O4)CO)O)O)O)C)OC(=O)C(=C)C5CCC(=C6C(C5)C(=CC6=O)C)CO
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)C)OC(=O)C(=C)[C@@H]5CCC(=C6[C@@H](C5)C(=CC6=O)C)CO
• InChI: InChI=1S/C36H44O13/c1-14-7-22(39)28-19(11-37)6-5-18(9-21(14)28)16(3)34(44)47-24-8-15(2)26-23(40)10-20(29(26)33-27(24)17(4)35(45)49-33)13-46-36-32(43)31(42)30(41)25(12-38)48-36/h7,10,17-18,21,24-25,27,29-33,36-38,41-43H,3,5-6,8-9,11-13H2,1-2,4H3/t17-,18+,21-,24-,25-,27+,29-,30+,31-,32+,33+,36+/m0/s1
• InChI Key: YJFPAKIFONEVJH-BXQOOFQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄O₁₃
• Molecular Weight: 684.70 g/mol
• Exact Mass: 684.27819145 g/mol
• Topological Polar Surface Area (TPSA): 206.00 Ų
• XlogP: -0.60

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.61%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.50%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL4072	P07858	Cathepsin B	94.71%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.10%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.66%	94.80%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.82%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.09%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.87%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.85%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.58%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.29%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.22%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	84.90%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.70%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.56%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.21%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.28%	96.00%

Plants that contains it

• Picris hieracioides

Cross-Links

• PubChem: 163106728
• LOTUS: LTS0183940
• wikiData: Q105349227