Paniculatin

Details

• Internal ID: 9af5c03f-438c-43e9-87cc-6a29733b727a
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid C-glycosides
• IUPAC Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• InChI: InChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
• InChI Key: ISNRVVKKHPECQN-BOLWDHOCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₅
• Molecular Weight: 594.50 g/mol
• Exact Mass: 594.15847025 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: -2.30

Synonyms

• 32361-88-9
• BRN 5210257
• AC1L53PR
• CHEBI:7910
• DTXSID301132166
• 4H-1-Benzopyran-4-one, 6,8-di-beta-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-
• 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• Q27107614
• 6,8-Di-beta-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-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	98.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.42%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.61%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.96%	94.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.52%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.76%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.24%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	83.17%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.86%	97.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.39%	95.64%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.98%	96.21%

Plants that contains it

• Dalbergia nitidula
• Murraya paniculata

Cross-Links

• PubChem: 169419
• LOTUS: LTS0255554
• wikiData: Q27107614