(1S,4S,5R,8R,10S,13S,14R,17S,18R,20S)-10-[(2S,3S,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

Details

• Internal ID: 537e3473-4dc9-415a-851d-f262955f1f0b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,4S,5R,8R,10S,13S,14R,17S,18R,20S)-10-[(2S,3S,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
• 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)C=O)CO9)C)C)C)CO)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]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)C(=O)C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)(C)C=O)C)CO)O)O)O)O)O
• InChI: InChI=1S/C53H84O22/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/h21,23-29,31-46,54-55,58-66H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41-,42+,43-,44-,45-,46-,48-,49+,50+,51-,52+,53-/m0/s1
• InChI Key: PBWPIOCXFOKCHR-LUDYUOLLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₂₂
• Molecular Weight: 1073.20 g/mol
• Exact Mass: 1072.54542430 g/mol
• Topological Polar Surface Area (TPSA): 340.00 Ų
• XlogP: -1.00

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	98.05%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	93.81%	94.75%
CHEMBL2581	P07339	Cathepsin D	92.29%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	91.42%	92.97%
CHEMBL221	P23219	Cyclooxygenase-1	90.55%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.44%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.95%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.54%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.11%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.63%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.25%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.95%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.96%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.86%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.67%	83.57%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.32%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.00%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.12%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.50%	95.83%

Plants that contains it

• Ardisia mamillata

Cross-Links

• PubChem: 162995512
• LOTUS: LTS0194475
• wikiData: Q105205502