Scillascillin

Details

• Internal ID: 974e6da0-2be2-4ce8-826d-077c4a0275d7
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones
• IUPAC Name: (3R)-5,7-dihydroxyspiro[2H-chromene-3,4'-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene]-4-one
• SMILES (Canonical): C1C2=CC3=C(C=C2C14COC5=CC(=CC(=C5C4=O)O)O)OCO3
• SMILES (Isomeric): C1C2=CC3=C(C=C2[C@@]14COC5=CC(=CC(=C5C4=O)O)O)OCO3
• InChI: InChI=1S/C17H12O6/c18-9-2-11(19)15-14(3-9)21-6-17(16(15)20)5-8-1-12-13(4-10(8)17)23-7-22-12/h1-4,18-19H,5-7H2/t17-/m0/s1
• InChI Key: SAXOGBBWXWKZKR-KRWDZBQOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₆
• Molecular Weight: 312.27 g/mol
• Exact Mass: 312.06338810 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 1.60

Synonyms

• 52706-07-7
• CHEMBL4468097
• AKOS040762314
• FS-9975

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	99.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.09%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.49%	96.77%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.18%	93.40%
CHEMBL4208	P20618	Proteasome component C5	91.61%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.27%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.25%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	89.33%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.11%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.39%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	87.67%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.25%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.75%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.61%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.74%	80.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.11%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.97%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.63%	94.80%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.46%	97.36%

Plants that contains it

• Eucomis schijffii
• Merwilla plumbea
• Muscari neglectum
• Scilla luciliae

Cross-Links

• PubChem: 75492722
• LOTUS: LTS0269259
• wikiData: Q104402001