2-[(3a,5a,5b,8,8,11a-Hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,9,11b,12,13,13a,13b-dodecahydrocyclopenta[a]chrysen-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 366dbf38-62bd-4547-a934-30563fbdf101
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 2-[(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,9,11b,12,13,13a,13b-dodecahydrocyclopenta[a]chrysen-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CC=C5C4(C=CC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C
• SMILES (Isomeric): CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CC=C5C4(C=CC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C
• InChI: InChI=1S/C36H56O6/c1-20(2)21-11-14-33(5)17-18-35(7)22(27(21)33)9-10-25-34(6)15-13-26(32(3,4)24(34)12-16-36(25,35)8)42-31-30(40)29(39)28(38)23(19-37)41-31/h12-13,15,21-23,25-31,37-40H,1,9-11,14,16-19H2,2-8H3
• InChI Key: IZMJYIVUYPOQPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₆
• Molecular Weight: 584.80 g/mol
• Exact Mass: 584.40768950 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 7.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.44%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	98.13%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.96%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.67%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.29%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.02%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.47%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.10%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.32%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.79%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	85.87%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	85.56%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.32%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.96%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.24%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.46%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	82.37%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.90%	95.83%
CHEMBL233	P35372	Mu opioid receptor	81.61%	97.93%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.33%	97.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.23%	100.00%
CHEMBL1871	P10275	Androgen Receptor	80.85%	96.43%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.80%	97.50%

Plants that contains it

• Volkameria inermis

Cross-Links

• PubChem: 162951408
• LOTUS: LTS0123995
• wikiData: Q105123306