10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one

Details

• Internal ID: c14ad453-5608-488b-9d68-d957ca082635
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(=O)C1(C8CC(CC1)(C)CO)CO9)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(=O)C1(C8CC(CC1)(C)CO)CO9)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h23-29,31-46,54-56,58-66H,8-22H2,1-7H3
• InChI Key: ZCZLLNVVNZQJPH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₂
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.56107437 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: -0.80

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	98.27%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	92.36%	94.75%
CHEMBL2581	P07339	Cathepsin D	92.33%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.32%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.11%	92.94%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.88%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.73%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.36%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.66%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.31%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.28%	97.09%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.08%	94.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.62%	89.00%
CHEMBL3524	P56524	Histone deacetylase 4	84.10%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.84%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.53%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.12%	97.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.26%	89.44%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.23%	83.57%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.32%	93.04%
CHEMBL259	P32245	Melanocortin receptor 4	80.82%	95.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.48%	95.83%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.39%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.17%	99.17%

Plants that contains it

• Ardisia mamillata

Cross-Links

• PubChem: 85344289
• LOTUS: LTS0108908
• wikiData: Q105371892