6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 09052bbd-7278-459c-bd0c-b66ca5c8119d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
• InChI: InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)
• InChI Key: IUCHKMAZAWJNBJ-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₉
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.39243336 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 6.10

Synonyms

• Calendulaglycoside F
• FT-0775570

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	93.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.25%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.94%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.71%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.53%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.13%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.27%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.08%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.59%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.64%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.62%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.54%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.43%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.32%	97.36%

Plants that contains it

• Anredera baselloides
• Aralia armata
• Aralia elata
• Calendula officinalis
• Caryocar glabrum
• Chenopodium quinoa
• Eleutherococcus senticosus
• Hedera colchica
• Hedera helix
• Hedera nepalensis
• Hedera taurica
• Lonicera nigra
• Medicago arabica
• Momordica cochinchinensis
• Pisonia umbellifera
• Polyscias scutellaria
• Silphium perfoliatum
• Tetrapanax papyrifer

Cross-Links

• PubChem: 5104673
• LOTUS: LTS0177925
• wikiData: Q105120478