(1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-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: 426200d1-c915-413c-be6d-8badc35eaa4d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-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): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)O)C)CCC78C3(CC(=O)C9(C7CC(CC9)(C)C=O)CO8)C)C)C
• SMILES (Isomeric): C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(CC3=O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)C=O
• InChI: InChI=1S/C46H72O17/c1-40(2)25-7-11-43(5)26(8-12-46-27-15-41(3,20-48)13-14-45(27,21-59-46)28(50)16-44(43,46)6)42(25,4)10-9-29(40)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h20,22-27,29-39,47,49,51-56H,7-19,21H2,1-6H3/t22-,23-,24+,25+,26-,27-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,41+,42+,43-,44+,45-,46+/m1/s1
• InChI Key: HBJASEMIIYLYEC-PTXFMKAHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₂O₁₇
• Molecular Weight: 897.10 g/mol
• Exact Mass: 896.47695082 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: 0.20

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	98.68%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	95.48%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.71%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	87.31%	92.97%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.06%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.63%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.23%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.11%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.56%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.59%	96.61%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.32%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.99%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.23%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.38%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.40%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	80.69%	90.17%
CHEMBL259	P32245	Melanocortin receptor 4	80.41%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.34%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.29%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.10%	92.94%

Plants that contains it

• Androsace umbellata

Cross-Links

• PubChem: 162912545
• LOTUS: LTS0051462
• wikiData: Q105025319