Leoidin

Details

• Internal ID: d98feb96-b219-46b3-aada-850d8bb0afad
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
• InChI: InChI=1S/C18H14Cl2O7/c1-5-9-16(11(20)13(22)10(5)19)26-14-6(2)8(17(23)25-4)12(21)7(3)15(14)27-18(9)24/h21-22H,1-4H3
• InChI Key: RCLFRVZNHRFQGE-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄Cl₂O₇
• Molecular Weight: 413.20 g/mol
• Exact Mass: 412.0116582 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 5.00

Synonyms

• 105350-54-7
• methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
• methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo(b)(1,4)benzodioxepine-2-carboxylate
• RefChem:152764
• LEOIDIN(SH)
• CHEMBL1328088
• KBio2_005872
• Spectrum_000256
• SpecPlus_000675
• Spectrum2_000621
• Spectrum3_000157
• Spectrum4_001941
• Spectrum5_000691
• BSPBio_001894
• KBioGR_002344
• KBioSS_000736
• SPECTRUM200033
• DivK1c_006771
• SPBio_000582
• C18H14Cl2O7
• orb1693478
• SCHEMBL17959152
• SCHEMBL29903832
• KBio1_001715
• KBio2_000736
• KBio2_003304
• KBio3_001114
• CHEBI:113529
• DTXSID601347940
• HY-N8497
• BDBM50442896
• CCG-38538
• MFCD07779122
• AKOS040755440
• SDCCGMLS-0066438.P001
• NCGC00095464-01
• NCGC00095464-02
• NCGC00095464-03
• NCGC00095464-04
• T36746
• SR-05000002653
• SR-05000002653-1
• BRD-K96660256-001-03-6
• Q27194417
• 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxo-2-benzo[b][1,4]benzodioxepincarboxylic acid methyl ester
• methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.79%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	94.60%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.22%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.34%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.34%	94.42%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.21%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.10%	95.17%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	82.29%	95.44%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.48%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3503223
• LOTUS: LTS0083395
• wikiData: Q27194417