(E)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-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: 50650056-3c87-4d3d-a63f-161c2094cfac
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (E)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-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)CC=C(C)C)(C)C
• SMILES (Isomeric): C[C@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)C/C=C(\C)/C(=O)O)OC)O)CC=C(C)C)(C)C
• InChI: InChI=1S/C34H40O9/c1-16(2)10-11-19-24(35)22-25(36)20-14-32(40-9)15-21-31(7,8)43-33(29(32)39,13-12-17(3)28(37)38)34(20,21)42-27(22)23-26(19)41-18(4)30(23,5)6/h10,12,14,18,21,35H,11,13,15H2,1-9H3,(H,37,38)/b17-12+/t18-,21+,32+,33+,34-/m0/s1
• InChI Key: POTOKMBTWJNFNG-XDDHLURWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀O₉
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.26723285 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 5.50

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	99.12%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.86%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	94.28%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.99%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.87%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.43%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.78%	96.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.72%	82.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.12%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	89.09%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.21%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.85%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	85.36%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	82.34%	91.49%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.84%	80.00%
CHEMBL1871	P10275	Androgen Receptor	81.70%	96.43%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.77%	85.30%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.42%	85.14%

Plants that contains it

• Garcinia scortechinii

Cross-Links

• PubChem: 101258578
• LOTUS: LTS0125018
• wikiData: Q105212652