3-O-beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-alpha-L-arabinopyranosyl-28-O-[alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl]-3beta-hydroxy-30-norolean-12,20(29)-dien-28-oic acid

Details

• Internal ID: 32a9366d-164b-4da5-891d-b4a09415f01b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C63H100O30/c1-24-10-15-63(58(81)93-56-47(79)42(74)39(71)32(88-56)23-84-52-48(80)43(75)50(31(20-65)87-52)91-54-45(77)40(72)36(68)25(2)85-54)17-16-61(6)26(27(63)18-24)8-9-34-60(5)13-12-35(59(3,4)33(60)11-14-62(34,61)7)89-57-51(92-53-44(76)37(69)28(66)21-82-53)49(29(67)22-83-57)90-55-46(78)41(73)38(70)30(19-64)86-55/h8,25,27-57,64-80H,1,9-23H2,2-7H3/t25-,27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50+,51+,52+,53-,54-,55-,56-,57-,60-,61+,62+,63-/m0/s1
• InChI Key: LVTHJVMRBKAAOK-FLQRMOOQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₀O₃₀
• Molecular Weight: 1337.40 g/mol
• Exact Mass: 1336.62994177 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -4.00

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	98.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.30%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.10%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.59%	86.33%
CHEMBL233	P35372	Mu opioid receptor	91.59%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.85%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	88.10%	98.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.70%	89.00%
CHEMBL5028	O14672	ADAM10	86.15%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.16%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.06%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	84.04%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.75%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.48%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.28%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.20%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.87%	90.17%

Plants that contains it

• Gymnospermium smirnovii

Cross-Links

• PubChem: 163008284
• LOTUS: LTS0217031
• wikiData: Q105158048