[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]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

Details

• Internal ID: cb41887c-64f9-4e56-859b-ae641a0713bc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]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
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(=C)CC8)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)OC1CC(C(C(C1O)O)O)CO)C)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(=C)CC8)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)OC1CC(C(C(C1O)O)O)CO)C)O)O)O)O
• InChI: InChI=1S/C59H94O24/c1-24-11-16-59(54(74)83-51-45(72)43(70)40(67)32(22-61)79-51)18-17-57(7)28(29(59)19-24)9-10-34-56(6)14-13-35(55(4,5)33(56)12-15-58(34,57)8)80-53-49(47(30(62)23-75-53)78-31-20-27(21-60)38(65)42(69)39(31)66)82-52-46(73)48(37(64)26(3)77-52)81-50-44(71)41(68)36(63)25(2)76-50/h9,25-27,29-53,60-73H,1,10-23H2,2-8H3
• InChI Key: BHXHPYYQPVBJAZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₂₄
• Molecular Weight: 1187.40 g/mol
• Exact Mass: 1186.61350386 g/mol
• Topological Polar Surface Area (TPSA): 383.00 Ų
• XlogP: -0.30

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	98.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.94%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.17%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.68%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.74%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.50%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.55%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.95%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	86.14%	98.10%
CHEMBL233	P35372	Mu opioid receptor	85.81%	97.93%
CHEMBL5028	O14672	ADAM10	85.42%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.23%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.65%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.20%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.73%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	82.38%	91.19%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.98%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.63%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.62%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.45%	92.50%

Plants that contains it

• Guaiacum officinale

Cross-Links

• PubChem: 162878079
• LOTUS: LTS0083261
• wikiData: Q104936292