Mundoserone

Details

• Internal ID: 776d80ef-e00c-41d7-84be-7dfa617a32e5
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones
• IUPAC Name: (6aS,12aS)-2,3,9-trimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
• SMILES (Canonical): COC1=CC2=C(C=C1)C(=O)C3C(O2)COC4=CC(=C(C=C34)OC)OC
• SMILES (Isomeric): COC1=CC2=C(C=C1)C(=O)[C@@H]3[C@H](O2)COC4=CC(=C(C=C34)OC)OC
• InChI: InChI=1S/C19H18O6/c1-21-10-4-5-11-14(6-10)25-17-9-24-13-8-16(23-3)15(22-2)7-12(13)18(17)19(11)20/h4-8,17-18H,9H2,1-3H3/t17-,18+/m1/s1
• InChI Key: PYRZRPSTTNKOCS-MSOLQXFVSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₆
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11033829 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 2.80

Synonyms

• 3564-85-0
• (6aS,12aS)-2,3,9-Trimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
• (1)Benzopyrano(3,4-b)(1)benzopyran-12(6H)-one, 6a,12a-dihydro-2,3,9-trimethoxy-
• 6a,12a-Dihydro-2,3,9-trimethoxy-(1)benzopyrano(3,4-b)(1)benzopyran-12(6H)-one
• Spectrum_000184
• SpecPlus_000181
• Spectrum2_000183
• Spectrum3_000218
• Spectrum4_001436
• Spectrum5_000292
• BSPBio_001835
• KBioGR_001912
• KBioSS_000664
• DivK1c_006277
• SPBio_000105
• CHEMBL288538
• KBio1_001221
• KBio2_000664
• KBio2_003232
• KBio2_005800
• KBio3_001335
• CCG-38391
• SDCCGMLS-0066419.P001
• NCGC00178970-01
• NCGC00178970-02
• SR-05000002603
• SR-05000002603-1
• BRD-K69294151-001-02-5
• (6aS,12aS)-2,3,9-Trimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12(12aH)-one

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	92.96%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	92.59%	92.51%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.30%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	90.41%	93.31%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.41%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.95%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.56%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.98%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.78%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.65%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.21%	97.09%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.54%	82.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.19%	97.14%
CHEMBL2581	P07339	Cathepsin D	84.95%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.87%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.63%	92.94%
CHEMBL2535	P11166	Glucose transporter	84.31%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.59%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.58%	99.17%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.52%	96.86%

Plants that contains it

• Tephrosia fulvinervis

Cross-Links

• PubChem: 3083809
• LOTUS: LTS0069459
• wikiData: Q105216756