Methyl 8,8a-dihydromorellate

Details

• Internal ID: 565a2245-3eb0-451b-b590-62fbe6b4ebae
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: methyl (Z)-4-[(1S,2S,17S,19R)-12-hydroxy-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-enoate
• SMILES (Canonical): CC(=CCC1=C2C(=C(C3=C1OC45C(C3=O)CC6CC4C(OC5(C6=O)CC=C(C)C(=O)OC)(C)C)O)C=CC(O2)(C)C)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](CC4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)OC)O)C=CC(O2)(C)C)C
• InChI: InChI=1S/C34H40O8/c1-17(2)9-10-21-27-20(12-13-31(4,5)40-27)25(35)24-26(36)22-15-19-16-23-32(6,7)42-33(29(19)37,34(22,23)41-28(21)24)14-11-18(3)30(38)39-8/h9,11-13,19,22-23,35H,10,14-16H2,1-8H3/b18-11-/t19-,22?,23+,33+,34-/m1/s1
• InChI Key: JTEQWNATEJGXHW-VCNFGNKZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀O₈
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.27231823 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 5.80

Synonyms

• CHEMBL552883

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	99.70%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.30%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.72%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.99%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	91.84%	97.28%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.82%	89.34%
CHEMBL2581	P07339	Cathepsin D	90.71%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.53%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.69%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.74%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.25%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.77%	91.07%
CHEMBL4040	P28482	MAP kinase ERK2	85.70%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.12%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.10%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.69%	97.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.61%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	81.06%	94.73%

Plants that contains it

• Garcinia hanburyi

Cross-Links

• PubChem: 45268013
• LOTUS: LTS0132729
• wikiData: Q105134736