methyl (7S)-7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-enyl)-5,12-dioxo-9-prop-1-en-2-yl-2,19-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3,8,10,14,16,20-heptaene-7-carboxylate

Details

• Internal ID: c6878670-4090-4515-bec1-6dfd5b25dbbf
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones
• IUPAC Name: methyl (7S)-7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-enyl)-5,12-dioxo-9-prop-1-en-2-yl-2,19-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3,8,10,14,16,20-heptaene-7-carboxylate
• SMILES (Canonical): CC(=CCC1=C2C(=C(C3=C1OC4=C5C(=O)CC(C5=C(C=C4C3=O)C(=C)C)(C(=O)OC)O)O)C=CC(O2)(C)C)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C3=C1OC4=C5C(=O)C[C@](C5=C(C=C4C3=O)C(=C)C)(C(=O)OC)O)O)C=CC(O2)(C)C)C
• InChI: InChI=1S/C31H30O8/c1-14(2)8-9-17-26-16(10-11-30(5,6)39-26)24(33)22-25(34)19-12-18(15(3)4)23-21(28(19)38-27(17)22)20(32)13-31(23,36)29(35)37-7/h8,10-12,33,36H,3,9,13H2,1-2,4-7H3/t31-/m0/s1
• InChI Key: RYPVESRWZADKJR-HKBQPEDESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₀O₈
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.19406791 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 5.90

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	99.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.84%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.33%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.30%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.66%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	93.75%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.44%	89.34%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.35%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	91.77%	90.17%
CHEMBL1951	P21397	Monoamine oxidase A	91.73%	91.49%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.23%	96.77%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	88.37%	80.00%
CHEMBL3401	O75469	Pregnane X receptor	88.23%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.10%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.81%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.13%	95.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.87%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.65%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.45%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.47%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.15%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.51%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.87%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.81%	91.24%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.12%	94.42%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.41%	83.10%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.32%	96.67%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.45%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.29%	97.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.11%	92.29%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.16%	96.90%

Plants that contains it

• Artocarpus heterophyllus

Cross-Links

• PubChem: 162858251
• LOTUS: LTS0272284
• wikiData: Q105247834