mollicellin H

Details

• Internal ID: 0c5a43eb-0215-4572-8361-dde6f4c5124b
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
• InChI: InChI=1S/C21H20O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-20-14(9-22)15(23)7-11(3)18(20)21(25)27-19/h5,7-9,23-24H,6H2,1-4H3
• InChI Key: FMQCQXQSBWELFR-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₆
• Molecular Weight: 368.40 g/mol
• Exact Mass: 368.12598835 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 4.90

Synonyms

• 68455-09-4
• 1WRS31P3AM
• 11H-Dibenzo[b,e][1,4]dioxepin-4-carboxaldehyde, 3,7-dihydroxy-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-11-oxo-
• 2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
• 3,7-dihydroxy-1,9-dimethyl-8-(3-methylbut-2-en-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde
• UNII-1WRS31P3AM
• 11H-DIBENZO(B,E)(1,4)DIOXEPIN-4-CARBOXALDEHYDE, 3,7-DIHYDROXY-1,9-DIMETHYL-8-(3-METHYL-2-BUTEN-1-YL)-11-OXO-
• orb1942995
• CHEMBL1080084
• SCHEMBL29934335
• CHEBI:68722
• DTXSID90218571
• HY-N12198
• 11H-Dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 3,7-dehydroxy-1,9-dimethyl-8-(3-methyl-2-butenyl)-11-oxo-
• 3,7-Dehydroxy-1,9-dimethyl-8-(3-methyl-2-butenyl)-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde
• DA-55599
• CS-0893290
• Q27137142
• 3,7-Dihydroxy-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-4-carboxaldehyde
• 5,14-dihydroxy-7,12-dimethyl-6-(3-methylbut-2-en-1-yl)-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-15-carbaldehyde

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.71%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	97.02%	94.73%
CHEMBL2581	P07339	Cathepsin D	96.94%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.90%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	95.80%	98.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.63%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	87.47%	91.49%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.84%	91.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.95%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.72%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.63%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.17%	94.80%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.22%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.09%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 153009
• LOTUS: LTS0112006
• wikiData: Q27137142