Breviscapine

Details

• Internal ID: 5b20dffb-5cb5-49e1-a613-65d4d34b91ea
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: 6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
• InChI: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)
• InChI Key: DJSISFGPUUYILV-UHFFFAOYSA-N
• Popularity: 133 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₁₂
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.07982601 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 0.80

Synonyms

• 116122-36-2
• 6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• Scutellarein 7-glucuronide
• SCHEMBL16519697
• FT-0630536

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	98.24%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.37%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL3194	P02766	Transthyretin	95.53%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.25%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.21%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.05%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.98%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.41%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	90.39%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.26%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.72%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.63%	90.71%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.64%	83.57%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.50%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.35%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.15%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.42%	95.89%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	82.78%	89.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.23%	99.15%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.18%	96.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.53%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	80.71%	94.73%

Plants that contains it

• Centaurea depressa
• Clerodendrum indicum
• Inulanthera nuda
• Monarda punctata
• Oroxylum indicum
• Perilla frutescens
• Scutellaria alpina
• Scutellaria caucasica
• Scutellaria comosa
• Scutellaria indica
• Scutellaria lateriflora
• Sempervivum ruthenicum
• Sorbaria sorbifolia
• Tripora divaricata

Cross-Links

• PubChem: 6426802
• LOTUS: LTS0192632
• wikiData: Q104667679