Mansonone E

Details

• Internal ID: dc697d45-5b55-4764-8122-017744c39906
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8-tetraene-10,11-dione
• SMILES (Canonical): CC1COC2=C(C(=O)C(=O)C3=C(C=CC1=C32)C)C
• SMILES (Isomeric): CC1COC2=C(C(=O)C(=O)C3=C(C=CC1=C32)C)C
• InChI: InChI=1S/C15H14O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-5,8H,6H2,1-3H3
• InChI Key: SYWTYRLIJCHSLJ-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.30

Synonyms

• 5090-87-9
• 3,6,9-Trimethyl-2,3-dihydrobenzo[de]chromene-7,8-dione
• 2,3-Dihydro-3,6,9-trimethylnaphtho[1,8-bc]pyran-7,8-dione
• Naphtho(1,8-bc)pyran-7,8-dione, 2,3-dihydro-3,6,9-trimethyl-
• Naphtho[1,8-bc]pyran-7,8-dione, 2,3-dihydro-3,6,9-trimethyl-
• CHEMBL362672
• SCHEMBL7755715
• DTXSID40965144
• SYWTYRLIJCHSLJ-UHFFFAOYSA-N
• BDBM50493328
• 3,6,9-Trimethyl-2,3-dihydrobenzo[de]chromene-7,8-dione #
• 3,6,9-Trimethyl-2,3-dihydronaphtho[1,8-bc]pyran-7,8-dione
• 4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8-tetraene-10,11-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1806	P11388	DNA topoisomerase II alpha	18600 nM	IC50	PMID: 23968711

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.06%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.62%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.80%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.07%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.89%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.39%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.07%	94.80%
CHEMBL4581	P52732	Kinesin-like protein 1	83.88%	93.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.84%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.83%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.19%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	80.50%	93.31%

Plants that contains it

• Alangium chinense
• Helicteres angustifolia
• Hibiscus taiwanensis
• Thespesia garckeana
• Thespesia populnea
• Ulmus americana
• Ulmus davidiana
• Ulmus glabra
• Ulmus parvifolia
• Ulmus pumila

Cross-Links

• PubChem: 94303
• NPASS: NPC135730
• ChEMBL: CHEMBL362672
• LOTUS: LTS0263375
• wikiData: Q82947317