(Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid

Details

• Internal ID: 6c459f36-b2b6-4ab2-98e5-873a36d36534
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: (Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid
• SMILES (Canonical): CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C7CC(CCC7C(O2)(C)C)(C)O)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)[C@@H]7C[C@](CC[C@H]7C(O2)(C)C)(C)O)C
• InChI: InChI=1S/C38H46O9/c1-18(2)9-10-21-30-26(22-17-36(8,44)13-12-23(22)34(4,5)45-30)29(40)27-28(39)24-15-20-16-25-35(6,7)47-37(32(20)41,14-11-19(3)33(42)43)38(24,25)46-31(21)27/h9,11,15,20,22-23,25,40,44H,10,12-14,16-17H2,1-8H3,(H,42,43)/b19-11-/t20-,22-,23-,25+,36-,37+,38-/m1/s1
• InChI Key: XBFHQQVVRIGWAO-DBTIAAHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₆O₉
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.31418304 g/mol
• Topological Polar Surface Area (TPSA): 140.00 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	99.30%	91.11%
CHEMBL284	P27487	Dipeptidyl peptidase IV	98.61%	95.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.88%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.47%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.93%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.41%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.03%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	89.82%	94.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.08%	96.38%
CHEMBL226	P30542	Adenosine A1 receptor	87.56%	95.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.38%	93.04%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.48%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.89%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.49%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.07%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.89%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.54%	95.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.53%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.49%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.35%	96.00%

Plants that contains it

• Garcinia hanburyi

Cross-Links

• PubChem: 162978676
• LOTUS: LTS0068753
• wikiData: Q105324364