(1S,2R,5R,7S,10R,11R,15S,18S,20R,22R)-7-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-(4-methoxybenzoyl)oxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid

Details

• Internal ID: a5128864-af6e-4e28-a143-c2648bd6fd9d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2R,5R,7S,10R,11R,15S,18S,20R,22R)-7-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-(4-methoxybenzoyl)oxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid
• InChI: InChI=1S/C54H78O19/c1-49(2)20-29-28-12-13-34-51(5)16-15-35(72-47-43(40(60)38(58)31(22-55)69-47)73-46-42(62)39(59)32(24-68-46)70-45-41(61)37(57)30(56)23-67-45)50(3,4)33(51)14-17-52(34,6)54(28)19-26(54)18-53(29,48(64)65)21-36(49)71-44(63)25-8-10-27(66-7)11-9-25/h8-12,26,29-43,45-47,55-62H,13-24H2,1-7H3,(H,64,65)/t26-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,45-,46-,47-,51-,52+,53+,54+/m0/s1
• InChI Key: NAYUDDIXRCZONZ-MIVTUNGLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₇₈O₁₉
• Molecular Weight: 1031.20 g/mol
• Exact Mass: 1030.51373025 g/mol
• Topological Polar Surface Area (TPSA): 290.00 Ų
• XlogP: 3.20

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	98.02%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.86%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.07%	97.09%
CHEMBL4208	P20618	Proteasome component C5	95.01%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.86%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.90%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.88%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.53%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.31%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.26%	91.07%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.20%	95.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.02%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.79%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.70%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.54%	95.83%
CHEMBL340	P08684	Cytochrome P450 3A4	84.16%	91.19%
CHEMBL5028	O14672	ADAM10	83.74%	97.50%
CHEMBL2581	P07339	Cathepsin D	83.60%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.49%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.52%	97.14%

Plants that contains it

• Verbesina virginica

Cross-Links

• PubChem: 163047124
• LOTUS: LTS0064972
• wikiData: Q105176639