4-[12,16-Dihydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-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-tetraen-19-yl]-2-methylbut-2-enoic acid

Details

• Internal ID: 6a1ef2b0-e50e-4f4d-a189-bbfcbcddf978
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: 4-[12,16-dihydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-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-tetraen-19-yl]-2-methylbut-2-enoic acid
• SMILES (Canonical): CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C(C4C3=O)O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)C)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C(C4C3=O)O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)C)C
• InChI: InChI=1S/C33H38O9/c1-15(2)8-9-18-26-17(11-12-30(4,5)40-26)23(34)21-25(36)22-24(35)19-14-20-31(6,7)42-32(28(19)37,13-10-16(3)29(38)39)33(20,22)41-27(18)21/h8,10-12,19-20,22,24,34-35H,9,13-14H2,1-7H3,(H,38,39)
• InChI Key: GITYGECAVAWXHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₈O₉
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.25158279 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 4.50

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	99.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.94%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.09%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.04%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.33%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	89.81%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.15%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.96%	95.50%
CHEMBL284	P27487	Dipeptidyl peptidase IV	86.20%	95.69%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.05%	85.30%
CHEMBL340	P08684	Cytochrome P450 3A4	85.67%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.32%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	84.26%	91.49%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.92%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	83.83%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.49%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.47%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.78%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.67%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.00%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.10%	90.71%

Plants that contains it

• Garcinia hanburyi

Cross-Links

• PubChem: 74429467
• LOTUS: LTS0064977
• wikiData: Q105009211