campesterol beta-D-glucoside

Details

• Internal ID: 9f81daa3-b3e9-4814-9387-ac705ecaf1e4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C
• SMILES (Isomeric): C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C
• InChI: InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-/m1/s1
• InChI Key: FWNZEKQVBDXWKA-NYENXMMQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₈O₆
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.42333957 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 7.20

Synonyms

• campesterol 3-beta-D-glucoside
• campesteryl 3-beta-D-glucoside
• CHEBI:145072
• (24R)-ergost-5-en-3beta-yl beta-D-glucopyranoside
• (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• 32214-82-7

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.30%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.66%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.56%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.09%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.69%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.54%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.45%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	90.42%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.10%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.74%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.12%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.10%	89.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.52%	100.00%

Plants that contains it

• Capsicum annuum
• Galega officinalis
• Mimosa tenuiflora

Cross-Links

• PubChem: 12895787
• LOTUS: LTS0042591
• wikiData: Q105003438