Sudachitin

Details

• Internal ID: 432c7db4-2dad-412a-9577-7b5cbdb91b49
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxychromen-4-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O
• InChI: InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3
• InChI Key: XRHHDQSPFPQKMS-UHFFFAOYSA-N
• Popularity: 47 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₈
• Molecular Weight: 360.30 g/mol
• Exact Mass: 360.08451746 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.60

Synonyms

• Menthokubanone
• 4',5,7-Trihydroxy-3',6,8-trimethoxyflavone
• 4281-28-1
• Menthocubanone
• CHEMBL479233
• MEGxp0_000725
• SCHEMBL6361479
• ACon0_001011
• ACon1_000404
• CHEBI:175611
• DTXSID701318467
• BDBM50412274
• LMPK12111472
• NCGC00169109-01
• 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxychromen-4-one
• 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.66%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.35%	94.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.92%	98.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.76%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.39%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.07%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.11%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.47%	86.33%
CHEMBL3194	P02766	Transthyretin	88.89%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.67%	99.17%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	83.11%	95.48%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.96%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.55%	86.92%
CHEMBL1907	P15144	Aminopeptidase N	81.18%	93.31%

Plants that contains it

• Agnorhiza bolanderi
• Anaxagorea crassipetala
• Araujia sericifera
• Arnica nevadensis
• Artemisia gmelinii
• Artemisia klotzschiana
• Beyeria sulcata var. brevipes
• Biebersteinia orphanidis
• Bursaria spinosa
• Chloranthus tianmushanensis
• Chromolaena odorata
• Chromolaena pulchella
• Citrus × aurantium
• Citrus medica
• Craibia grandiflora
• Dendrosenecio kilimanjari
• Dipterocarpus alatus
• Drosera peltata
• Echinops amplexicaulis
• Ficus formosana
• Gardenia fosbergii
• Gutierrezia sarothrae
• Helianthus strumosus
• Ilex affinis
• Isodon umbrosus
• Kaempferia pulchra
• Litogyne gariepina
• Mentha × piperita
• Odixia angusta
• Prosopis glandulosa
• Prunus laurocerasus
• Pteris plumieri
• Quercus cerris
• Salvia officinalis
• Senecio squalidus
• Seriphidium cinum
• Sesbania punicea
• Simira eliezeriana
• Sorbus pallescens
• Stenostomum lucidum
• Taxodium huegelii
• Tetraneuris linearifolia
• Trichophorum cespitosum
• Vitex madiensis

Cross-Links

• PubChem: 12443122
• NPASS: NPC4455
• ChEMBL: CHEMBL479233
• LOTUS: LTS0143767
• wikiData: Q104396933