6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone

Details

• Internal ID: d5d3d256-7809-4b49-bfd1-6346af28744e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: 6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone
• SMILES (Canonical): CCCCCC(=O)C1=C2C(=C3C(=C1O)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)C(C5C(=O)C(C(=O)C(C5(O2)O)(C)C)(C)C)C(C)C
• SMILES (Isomeric): CCCCCC(=O)C1=C2C(=C3C(=C1O)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)C(C5C(=O)C(C(=O)C(C5(O2)O)(C)C)(C)C)C(C)C
• InChI: InChI=1S/C40H54O9/c1-14-15-16-17-20(41)23-28(42)24-21(18(2)3)26-31(43)36(6,7)34(45)38(10,11)33(26)48-29(24)25-22(19(4)5)27-32(44)37(8,9)35(46)39(12,13)40(27,47)49-30(23)25/h18-19,21-22,27,42,47H,14-17H2,1-13H3
• InChI Key: VCHNRICAPWWRIS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₄O₉
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.37678330 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 7.90

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.11%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.95%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.77%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	98.66%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	98.24%	89.63%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.53%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.84%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.54%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.66%	99.23%
CHEMBL325	Q13547	Histone deacetylase 1	93.33%	95.92%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	90.77%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.52%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.92%	93.99%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.71%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.69%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.97%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.78%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	85.24%	94.75%
CHEMBL5255	O00206	Toll-like receptor 4	84.46%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.51%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.36%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.96%	89.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.51%	92.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.36%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.22%	98.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.87%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.78%	96.47%

Plants that contains it

• Corymbia scabrida

Cross-Links

• PubChem: 74423090
• LOTUS: LTS0220469
• wikiData: Q105283695