Kaempferol 3-robinobioside

Details

• Internal ID: 20d35ea8-60db-4364-be94-83e854abff3d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
• InChI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18-,20-,21-,22+,23-,26+,27-/m0/s1
• InChI Key: RTATXGUCZHCSNG-DKBMUQCHSA-N
• Popularity: 0 references 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): 245.00 Ų
• XlogP: -0.90

Synonyms

• Q50318427

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	99.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.97%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.49%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.17%	91.49%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.06%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.01%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.94%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	94.10%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.61%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.46%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.02%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.67%	95.56%
CHEMBL3194	P02766	Transthyretin	85.36%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.57%	95.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.27%	95.89%
CHEMBL242	Q92731	Estrogen receptor beta	82.02%	98.35%

Plants that contains it

• Chenopodium pallidicaule
• Lathyrus clymenum
• Physalis peruviana
• Strychnos variabilis
• Trigonella spicata

Cross-Links

• PubChem: 139033618
• LOTUS: LTS0034956
• wikiData: Q50318427