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

Details

• Internal ID: 3193a4b5-e030-4672-8c9e-80540d1c7d29
• 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)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,17,17-hexamethyl-18-(3,4,5-trimethoxybenzoyl)oxyhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C36CC6CC2(CC1OC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)O)C)(C)C)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]35C[C@@H]5C[C@@]6([C@H]4CC([C@H](C6)OC(=O)C7=CC(=C(C(=C7)OC)OC)OC)(C)C)C(=O)O)C)(C)C)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
• InChI: InChI=1S/C51H74O17/c1-46(2)20-27-26-10-11-33-48(5)14-13-34(67-44-41(38(56)37(55)31(22-52)65-44)68-43-39(57)36(54)28(53)23-64-43)47(3,4)32(48)12-15-49(33,6)51(26)19-25(51)18-50(27,45(59)60)21-35(46)66-42(58)24-16-29(61-7)40(63-9)30(17-24)62-8/h10,16-17,25,27-28,31-39,41,43-44,52-57H,11-15,18-23H2,1-9H3,(H,59,60)/t25-,27-,28+,31+,32-,33+,34-,35-,36-,37+,38-,39+,41+,43-,44-,48-,49+,50+,51+/m0/s1
• InChI Key: SBNHOGAXBFZLIY-ICLYBJHESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₄O₁₇
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.49260089 g/mol
• Topological Polar Surface Area (TPSA): 250.00 Ų
• XlogP: 4.70

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
CHEMBL4302	P08183	P-glycoprotein 1	98.37%	92.98%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.86%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.69%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.38%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.98%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.10%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.31%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.64%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.22%	96.21%
CHEMBL4208	P20618	Proteasome component C5	87.76%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.83%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.77%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.22%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.80%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.63%	100.00%
CHEMBL5028	O14672	ADAM10	84.48%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.58%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.97%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.56%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.77%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.59%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.47%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.28%	90.17%

Plants that contains it

• Verbesina virginica

Cross-Links

• PubChem: 162949733
• LOTUS: LTS0101852
• wikiData: Q105249558