Corchorusin D

Details

• Internal ID: d7be8944-7e24-403b-b895-bc7cd82340ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(2R,4S,5R,13S,18S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CCC(C(C1CC[C@@]3(C2C=CC45[C@]3(C[C@H](C6([C@@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C42H68O13/c1-36(2)14-15-41-20-51-42(25(41)16-36)13-9-24-38(5)11-10-27(37(3,4)23(38)8-12-39(24,6)40(42,7)17-26(41)45)54-35-33(31(49)29(47)22(19-44)53-35)55-34-32(50)30(48)28(46)21(18-43)52-34/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23?,24?,25+,26-,27?,28-,29+,30+,31+,32-,33-,34+,35+,38+,39-,40+,41?,42?/m1/s1
• InChI Key: WWABOEGJVNVCGA-BNQVJPHMSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₃
• Molecular Weight: 781.00 g/mol
• Exact Mass: 780.46599222 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 3.20

Synonyms

• 108886-04-0
• (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(2R,4S,5R,13S,18S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• (2S,3R,4S,5S,6R)-2-((2R,3R,4S,5R,6R)-4,5-dihydroxy-2-(((2R,4S,5R,13S,18S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• RefChem:127961
• DTXSID40910896
• 16-Hydroxy-13,28-epoxyolean-11-en-3-yl 2-O-hexopyranosylhexopyranoside
• (5xi,9xi,13xi,17xi)-16alpha-Hydroxy-18alpha-13,28-epoxyolean-11-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-galactopyranoside
• beta-D-Galactopyranoside, (3beta,16beta)-13,28-epoxy-16-hydroxyolean-11-en-3-yl 2-O-beta-D-glucopyranosyl-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.13%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.12%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.21%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.17%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.31%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.51%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.66%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.97%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.68%	96.21%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.68%	97.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.86%	92.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.34%	97.36%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.03%	97.28%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.29%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.18%	100.00%

Plants that contains it

• Corchorus aestuans

Cross-Links

• PubChem: 130973
• LOTUS: LTS0059722
• wikiData: Q82880919