Clemontanoside C

Details

• Internal ID: 63b2f5a6-687c-480c-9353-764ca5748dd0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aS,6bR,10S,12aR,14bR)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)OC8C(C(C(CO8)O)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](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)CO)C)C)C(=O)O)(C)C)C)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O
• InChI: InChI=1S/C46H74O16/c1-22-30(50)32(52)34(54)38(59-22)62-36-35(61-37-33(53)31(51)25(48)19-57-37)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24+,25-,26-,27?,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,42-,43?,44+,45+,46-/m0/s1
• InChI Key: SRDUPQHIHLKHRT-GXKUWUOPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₄O₁₆
• Molecular Weight: 883.10 g/mol
• Exact Mass: 882.49768627 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: 2.10

Synonyms

• Clemontanoside-C
• Hederagenin-3-O-arabinopyranosyl-1-3-rhamnopyranosyl-1-2-arabinopyranoside
• 80666-65-5
• Olean-12-en-28-oic acid, 3-((O-alpha-L-arabinopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, (3beta,4alpha)-

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.82%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.12%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.30%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.36%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.78%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.56%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.85%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.90%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.36%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.48%	95.89%
CHEMBL5028	O14672	ADAM10	82.22%	97.50%
CHEMBL2581	P07339	Cathepsin D	81.72%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.16%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.30%	90.71%

Plants that contains it

• Clematis montana
• Elattostachys apetala

Cross-Links

• PubChem: 44152888
• LOTUS: LTS0082446
• wikiData: Q105258974