4-[12-Hydroxy-17-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

Details

• Internal ID: 829c0afa-ca1f-408b-9462-7c51c4d1b4ef
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: 4-[12-hydroxy-17-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
• SMILES (Canonical): CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)(C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)OC)O)C)C
• SMILES (Isomeric): CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)(C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)OC)O)C)C
• InChI: InChI=1S/C39H46O9/c1-21(2)11-10-16-36(8)17-15-24-29(40)28-30(41)26-19-37(45-9)20-27-35(6,7)48-38(34(37)44,18-14-23(5)33(42)43)39(26,27)47-32(28)25(31(24)46-36)13-12-22(3)4/h11-12,14-15,17,19,27,40H,10,13,16,18,20H2,1-9H3,(H,42,43)
• InChI Key: VFBTVWAAPNXXAP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₆O₉
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.31418304 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 7.10

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	99.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.06%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.33%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	95.31%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.02%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.37%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	93.85%	95.69%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.68%	95.17%
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	92.60%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	91.29%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.61%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.58%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.35%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.83%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.64%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.28%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.32%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.27%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	84.02%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	80.46%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.39%	96.95%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.13%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.07%	100.00%

Plants that contains it

• Garcinia hanburyi

Cross-Links

• PubChem: 74429383
• LOTUS: LTS0220429
• wikiData: Q105285090