Scutellaprostin B

Details

• Internal ID: 935da429-6b19-486d-a4b1-9ec33fbaaaff
• Taxonomy: Lignans, neolignans and related compounds > Flavonolignans
• IUPAC Name: (2R,3R)-6-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-(4-hydroxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O
• InChI: InChI=1S/C25H20O9/c1-31-19-8-13(4-7-15(19)28)23-21(11-26)34-24-20(33-23)10-17(30)22-16(29)9-18(32-25(22)24)12-2-5-14(27)6-3-12/h2-10,21,23,26-28,30H,11H2,1H3/t21-,23-/m1/s1
• InChI Key: OJUFMXZXXZASBJ-FYYLOGMGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₀O₉
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.11073221 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 3.30

Synonyms

• NSC648337
• CHEMBL1969809
• NSC-648337
• NCI60_016770

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	99.48%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.31%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.03%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.47%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.43%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.03%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.90%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.49%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.16%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.93%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.75%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.60%	99.17%
CHEMBL3194	P02766	Transthyretin	87.48%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	85.39%	98.35%
CHEMBL4040	P28482	MAP kinase ERK2	84.13%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.86%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.65%	95.50%
CHEMBL308	P06493	Cyclin-dependent kinase 1	82.33%	91.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.27%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.28%	94.73%

Plants that contains it

• Scutellaria prostrata

Cross-Links

• PubChem: 372739
• LOTUS: LTS0195353
• wikiData: Q105193286