[6-[6-[[4-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Details

• Internal ID: 502aae5d-5167-4a77-9c70-8f440620a749
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [6-[6-[[4-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1CC(C2(C(C1(C)CCC(C)(C=C)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)O)O)CCC=C2C)C)OC5C(C(C(C(O5)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O)O)O
• SMILES (Isomeric): CC1CC(C2(C(C1(C)CCC(C)(C=C)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)O)O)CCC=C2C)C)OC5C(C(C(C(O5)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O)O)O
• InChI: InChI=1S/C46H76O20/c1-11-44(8,66-43-37(57)33(53)39(23(6)61-43)64-41-34(54)30(50)28(48)21(4)59-41)15-16-45(9)20(3)17-27(46(10)19(2)13-12-14-26(45)46)63-40-36(56)32(52)38(22(5)60-40)65-42-35(55)31(51)29(49)25(62-42)18-58-24(7)47/h11,13,20-23,25-43,48-57H,1,12,14-18H2,2-10H3
• InChI Key: YGAXNRUXTMXSJA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₂₀
• Molecular Weight: 949.10 g/mol
• Exact Mass: 948.49299481 g/mol
• Topological Polar Surface Area (TPSA): 302.00 Ų
• XlogP: -0.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.40%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.87%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.71%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.10%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	90.71%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.45%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	85.26%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.94%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.69%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.65%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.18%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.70%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.19%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.07%	96.61%
CHEMBL5028	O14672	ADAM10	82.94%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.56%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.61%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.32%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.22%	93.00%

Plants that contains it

• Dicranopteris linearis
• Dicranopteris pedata

Cross-Links

• PubChem: 74949888
• LOTUS: LTS0148278
• wikiData: Q105347943