(Z)-4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-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-enoic acid

Details

• Internal ID: 7041ebc8-9682-4a2e-b3fa-2a818aa6bc06
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: (Z)-4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-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-enoic acid
• SMILES (Canonical): CC(=CCC12C(=O)C3CC(C14C(C3OC)C(=O)C5=C(O4)C(=C6C(=C5O)C=CC(O6)(C)C)CC(C(C)(C)O)O)C(O2)(C)C)C(=O)O
• SMILES (Isomeric): C/C(=C/C[C@@]12C(=O)[C@@H]3C[C@@H]([C@@]14[C@H]([C@@H]3OC)C(=O)C5=C(O4)C(=C6C(=C5O)C=CC(O6)(C)C)C[C@@H](C(C)(C)O)O)C(O2)(C)C)/C(=O)O
• InChI: InChI=1S/C34H42O11/c1-15(29(39)40)9-12-33-28(38)18-13-19(32(6,7)45-33)34(33)22(27(18)42-8)24(37)21-23(36)16-10-11-30(2,3)43-25(16)17(26(21)44-34)14-20(35)31(4,5)41/h9-11,18-20,22,27,35-36,41H,12-14H2,1-8H3,(H,39,40)/b15-9-/t18-,19-,20+,22+,27-,33-,34-/m1/s1
• InChI Key: YACUINUOCLLMGT-WSPYGXJHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂O₁₁
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.27271215 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 2.60

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	99.62%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.69%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.53%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.31%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.89%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.00%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.48%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	88.37%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	88.17%	91.19%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.66%	95.69%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.62%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.91%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.89%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.12%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.34%	97.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.79%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.62%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.00%	97.28%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.93%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	83.74%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.57%	97.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.04%	91.07%

Plants that contains it

• Garcinia hanburyi

Cross-Links

• PubChem: 162845105
• LOTUS: LTS0071808
• wikiData: Q105345328