Granulatin

Details

• Internal ID: a4ca20e0-405b-4cf7-b255-aaf622960e5d
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: methyl 10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
• SMILES (Canonical): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)OC)C)C=O)O
• SMILES (Isomeric): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)OC)C)C=O)O
• InChI: InChI=1S/C19H16O8/c1-7-5-11(21)10(6-20)17-12(7)19(24)27-16-9(3)14(22)13(18(23)25-4)8(2)15(16)26-17/h5-6,21-22H,1-4H3
• InChI Key: HTAATVDZOHXHBE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₈
• Molecular Weight: 372.30 g/mol
• Exact Mass: 372.08451746 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 3.70

Synonyms

• NSC657327
• NSC-657327
• CHEMBL177021
• 69306-81-6
• Methyl virensate
• 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 4-formyl-3,8-dihydroxy-1,6,9-trimethyl-11-oxo-, methyl ester
• 4-Formyl-3,8-dihydroxy-1,6,9-trimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid methyl ester
• DTXSID80418846
• HTAATVDZOHXHBE-UHFFFAOYSA-N
• BDBM50056911
• NCI60_019854
• 3,8-Dihydroxy-4-formyl-1,6,9-trimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid methyl ester
• methyl 10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylate
• Methyl 4-formyl-3,8-dihydroxy-1,6,9-trimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylate #

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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.46%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.98%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.34%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.32%	94.73%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.56%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.58%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.47%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.28%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.11%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.58%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.91%	94.42%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.65%	93.03%

Plants that contains it

• Ocimum gratissimum

Cross-Links

• PubChem: 5379546
• NPASS: NPC246716
• ChEMBL: CHEMBL177021
• LOTUS: LTS0184574
• wikiData: Q82229552