Anatolioside B

Details

• Internal ID: a7684ac6-bc91-4a43-9555-638488f5b4cd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [6-[2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2E,6R)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)(CCC=C(C)C)C=C)CO)O)O)O)O)OC(=O)C(=CCCC(C)(C=C)OC3C(C(C(C(O3)CO)O)O)O)C
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2O[C@](C)(CCC=C(C)C)C=C)CO)O)O)O)O)OC(=O)/C(=C/CC[C@](C)(C=C)OC3C(C(C(C(O3)CO)O)O)O)/C
• InChI: InChI=1S/C38H62O17/c1-9-37(7,54-35-29(46)26(43)24(41)22(17-39)50-35)16-12-14-20(5)33(48)52-31-21(6)49-34(30(47)28(31)45)53-32-27(44)25(42)23(18-40)51-36(32)55-38(8,10-2)15-11-13-19(3)4/h9-10,13-14,21-32,34-36,39-47H,1-2,11-12,15-18H2,3-8H3/b20-14+/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,34?,35?,36?,37-,38-/m0/s1
• InChI Key: APAHNYYFTCHLNN-YMXDPOEISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₇
• Molecular Weight: 790.90 g/mol
• Exact Mass: 790.39870051 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 0.70

Synonyms

• NSC671299
• NSC-671299

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	96.88%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.84%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	92.01%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.46%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.46%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.10%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.15%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.82%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.11%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.18%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.10%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.13%	94.33%

Plants that contains it

• Viburnum orientale

Cross-Links

• PubChem: 5352067
• LOTUS: LTS0083488
• wikiData: Q104916130