(E)-4-[(3R,5R,8S,10R,11R,12S,17R,22R)-11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.03,8.03,12.05,10.016,25.017,22]hexacosa-1(14),15,18,25-tetraen-8-yl]-2-methylbut-2-enoic acid

Details

• Internal ID: 8618abca-cb4a-47df-aee8-686d0ccd6f06
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: (E)-4-[(3R,5R,8S,10R,11R,12S,17R,22R)-11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.03,8.03,12.05,10.016,25.017,22]hexacosa-1(14),15,18,25-tetraen-8-yl]-2-methylbut-2-enoic acid
• SMILES (Canonical): CCOC1C2C3CC4(C1C(=O)C5=C(O4)C(=C6C(=C5O)C7C=C(CCC7C(O6)(C)C)C)C(C)(C)C=C)C(C2=O)(OC3(C)C)CC=C(C)C(=O)O
• SMILES (Isomeric): CCO[C@@H]1[C@H]2[C@H]3C[C@@]4([C@H]1C(=O)C5=C(O4)C(=C6C(=C5O)[C@@H]7C=C(CC[C@H]7C(O6)(C)C)C)C(C)(C)C=C)[C@@](C2=O)(OC3(C)C)C/C=C(\C)/C(=O)O
• InChI: InChI=1S/C40H50O9/c1-11-36(5,6)28-32-24(21-17-19(3)13-14-22(21)37(7,8)47-32)29(41)26-30(42)27-31(46-12-2)25-23-18-40(27,48-33(26)28)39(34(25)43,49-38(23,9)10)16-15-20(4)35(44)45/h11,15,17,21-23,25,27,31,41H,1,12-14,16,18H2,2-10H3,(H,44,45)/b20-15+/t21-,22-,23-,25-,27+,31-,39-,40-/m1/s1
• InChI Key: WIMWWVBHROFCON-PTVPQVDOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₀O₉
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.34548317 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 6.30

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	99.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.28%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.78%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.64%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.35%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.57%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.15%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.15%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.93%	90.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.34%	94.45%
CHEMBL284	P27487	Dipeptidyl peptidase IV	90.99%	95.69%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.25%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.56%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.24%	95.89%
CHEMBL1871	P10275	Androgen Receptor	87.41%	96.43%
CHEMBL340	P08684	Cytochrome P450 3A4	86.85%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.06%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.93%	92.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.17%	95.50%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.27%	80.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.50%	91.49%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.28%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.25%	93.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.21%	97.28%

Plants that contains it

• Garcinia gaudichaudii

Cross-Links

• PubChem: 163189395
• LOTUS: LTS0082093
• wikiData: Q105306368