Glanduloside C

Details

• Internal ID: 0f365777-bcf5-479b-bee0-b422d87e0629
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bS)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)OC(=O)C)OC(=O)C)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@]6(CC[C@@H]([C@@]7(C)C=O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)C)OC(=O)C)OC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
• InChI: InChI=1S/C73H112O37/c1-27-51(104-62-50(91)53(35(80)25-97-62)105-60-45(86)40(81)33(78)23-95-60)44(85)48(89)63(98-27)109-58-56(101-30(4)77)52(100-29(3)76)28(2)99-65(58)110-67(94)73-19-17-68(5,6)21-32(73)31-11-12-38-69(7)15-14-39(70(8,26-75)37(69)13-16-72(38,10)71(31,9)18-20-73)103-66-57(108-64-47(88)43(84)42(83)36(22-74)102-64)54(49(90)55(107-66)59(92)93)106-61-46(87)41(82)34(79)24-96-61/h11,26-28,32-58,60-66,74,78-91H,12-25H2,1-10H3,(H,92,93)/t27-,28+,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+,58+,60-,61-,62-,63-,64-,65-,66-,69+,70-,71+,72+,73-/m0/s1
• InChI Key: CKVLALPKHXACGC-JBDRKFRSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₃H₁₁₂O₃₇
• Molecular Weight: 1581.60 g/mol
• Exact Mass: 1580.6882445 g/mol
• Topological Polar Surface Area (TPSA): 557.00 Ų
• XlogP: -2.60

Synonyms

• (+)-Glanduloside C

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	98.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.68%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.97%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.88%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.51%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.34%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.88%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.92%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.31%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.03%	86.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.88%	95.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.06%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.76%	95.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.51%	89.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.14%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.29%	94.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.02%	95.89%
CHEMBL5028	O14672	ADAM10	81.98%	97.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.60%	95.00%

Plants that contains it

• Acanthophyllum glandulosum

Cross-Links

• PubChem: 162803949
• LOTUS: LTS0275321
• wikiData: Q104962922