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

Details

• Internal ID: 096b6097-ab47-409c-b654-f2e0a642f262
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,4aR,5S,8aR)-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)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(=CCO)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CCC(=C)[C@@H]4CC/C(=C\CO)/C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C32H54O11/c1-16(12-14-33)7-9-19-17(2)8-10-21-31(4,5)22(11-13-32(19,21)6)42-30-28(26(38)24(36)20(15-34)41-30)43-29-27(39)25(37)23(35)18(3)40-29/h12,18-30,33-39H,2,7-11,13-15H2,1,3-6H3/b16-12-/t18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+,29-,30-,32+/m0/s1
• InChI Key: SSHXDVDTCMYCRL-HCSYGKDLSA-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: 1.90

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	98.71%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.94%	91.49%
CHEMBL1977	P11473	Vitamin D receptor	91.82%	99.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.88%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.79%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.70%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.61%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.23%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.53%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.81%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.34%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	82.74%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.44%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.52%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.18%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.09%	92.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.70%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.22%	91.24%

Plants that contains it

• Diplopterygium glaucum

Cross-Links

• PubChem: 162911967
• LOTUS: LTS0084740
• wikiData: Q105259682