Globulusin B

Details

• Internal ID: 8546b7cc-25d8-49f0-b5d8-44efa039964f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): CC(C)(C1CCC(=CC1)C(=O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
• SMILES (Isomeric): CC(C)([C@@H]1CCC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
• InChI: InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)35-22-19(29)18(28)17(27)15(34-22)9-33-20(30)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3/t12-,15+,17+,18-,19+,22-/m0/s1
• InChI Key: DLZSLMKHPDKBHG-HAJNWZPMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₁₂
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.17372639 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 0.00

Synonyms

• [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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	99.60%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.59%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.05%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	91.33%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.03%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.13%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.96%	83.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.75%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.30%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.20%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.04%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.14%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.96%	95.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.42%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.06%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.87%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.80%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.81%	92.62%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.64%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.35%	90.71%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 24829134
• LOTUS: LTS0148052
• wikiData: Q104984917