(Z)-4-[(1S,2S,11R,12S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid

Details

• Internal ID: eb3b7409-1927-4b54-b16e-ed357588ac28
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (Z)-4-[(1S,2S,11R,12S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C(=C2C(=C1O)C(=O)C3C(C4CC5C3(O2)C(C4=O)(OC5(C)C)CC=C(C)C(=O)O)O)CC=C(C)C)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)[C@@H]3[C@H]([C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)C/C=C(/C)\C(=O)O)O)CC=C(C)C)O)/C)C
• InChI: InChI=1S/C38H48O9/c1-19(2)10-9-11-21(5)13-15-23-29(39)24(14-12-20(3)4)33-27(30(23)40)32(42)28-31(41)25-18-26-36(7,8)47-37(34(25)43,38(26,28)46-33)17-16-22(6)35(44)45/h10,12-13,16,25-26,28,31,39-41H,9,11,14-15,17-18H2,1-8H3,(H,44,45)/b21-13+,22-16-/t25-,26-,28-,31-,37-,38-/m0/s1
• InChI Key: QYRPARUSUFWOPG-RXENERBQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₉
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.32983310 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 7.00

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	99.67%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.68%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.52%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.61%	94.45%
CHEMBL240	Q12809	HERG	93.26%	89.76%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.06%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.70%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.26%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	89.30%	90.17%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.83%	95.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.58%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.28%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	87.15%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.77%	89.34%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	85.36%	98.21%
CHEMBL1929	P47989	Xanthine dehydrogenase	84.61%	96.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.33%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.63%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	83.09%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.41%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.01%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.45%	93.00%

Plants that contains it

• Garcinia hanburyi

Cross-Links

• PubChem: 25208763
• LOTUS: LTS0071818
• wikiData: Q105230365