2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 856f1df5-1306-4bfa-92a5-c6f34b771211
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC(=C)C4CCC(C)(C=C)O)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC(=C)C4CCC(C)(C=C)O)C)CO)O)O)O)O)O
• InChI: InChI=1S/C32H54O11/c1-8-31(6,39)13-11-18-16(2)9-10-20-30(4,5)21(12-14-32(18,20)7)42-29-27(25(37)23(35)19(15-33)41-29)43-28-26(38)24(36)22(34)17(3)40-28/h8,17-29,33-39H,1-2,9-15H2,3-7H3
• InChI Key: DUCQNDYQWOMLIV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₁₁
• Molecular Weight: 614.80 g/mol
• Exact Mass: 614.36661253 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 1.50

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	98.25%	91.11%
CHEMBL1977	P11473	Vitamin D receptor	97.72%	99.43%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.38%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.49%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.03%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.83%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.67%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.27%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.10%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.77%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.86%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.33%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.84%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	83.47%	98.10%
CHEMBL226	P30542	Adenosine A1 receptor	82.73%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	82.30%	97.79%
CHEMBL5028	O14672	ADAM10	81.91%	97.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.67%	97.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.65%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.56%	95.89%
CHEMBL3589	P55263	Adenosine kinase	81.40%	98.05%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.34%	97.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.92%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	80.71%	94.73%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.51%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.28%	96.21%

Plants that contains it

• Diplopterygium glaucum

Cross-Links

• PubChem: 85105086
• LOTUS: LTS0166705
• wikiData: Q104989167