4-[11-Hydroxy-10-(3-hydroxy-3-methylbutyl)-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid

Details

• Internal ID: c1270c36-9a63-4aca-b63a-2ae30aa72c13
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 4-[11-hydroxy-10-(3-hydroxy-3-methylbutyl)-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid
• SMILES (Canonical): CC1C(C2=C(O1)C(=C(C3=C2OC45C6CC(C=C4C3=O)(C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)OC)O)CCC(C)(C)O)(C)C
• SMILES (Isomeric): CC1C(C2=C(O1)C(=C(C3=C2OC45C6CC(C=C4C3=O)(C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)OC)O)CCC(C)(C)O)(C)C
• InChI: InChI=1S/C34H42O10/c1-16(27(37)38)10-13-33-28(39)32(41-9)14-19-24(36)21-23(35)18(11-12-29(3,4)40)25-22(30(5,6)17(2)42-25)26(21)43-34(19,33)20(15-32)31(7,8)44-33/h10,14,17,20,35,40H,11-13,15H2,1-9H3,(H,37,38)
• InChI Key: HXPLMXJAEAMJEM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂O₁₀
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.27779753 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 4.20

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	99.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.59%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.20%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.15%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	93.54%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.48%	99.23%
CHEMBL2581	P07339	Cathepsin D	92.26%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.13%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.48%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.98%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	88.66%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.00%	97.25%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.04%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.91%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.16%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.63%	96.95%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.98%	95.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.15%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.86%	92.94%
CHEMBL1871	P10275	Androgen Receptor	81.20%	96.43%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.33%	80.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.29%	99.17%

Plants that contains it

• Garcinia scortechinii

Cross-Links

• PubChem: 162976559
• LOTUS: LTS0076407
• wikiData: Q105035098