Isorhamnetin 3-robinobioside

Details

• Internal ID: 6812fb16-21ca-4ee9-bb5a-419e4e5f0379
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[(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)OC)O)O)O)O)O)O
• SMILES (Isomeric): 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)OC)O)O)O)O)O)O
• InChI: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3
• InChI Key: UIDGLYUNOUKLBM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₆
• Molecular Weight: 624.50 g/mol
• Exact Mass: 624.16903493 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: -1.00

Synonyms

• Isorhamnetin 3-robinobioside
• i-Rha-gal
• CHEBI:139417
• HMS3345C01
• FT-0632510
• Isorhamnetin-3-O-galactoside-6''-rhamnoside
• B0005-464481

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	99.25%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.34%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.80%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.58%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.55%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.30%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	90.01%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.53%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.31%	91.49%
CHEMBL3194	P02766	Transthyretin	87.04%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.67%	95.64%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.18%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.25%	85.14%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.73%	95.78%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.43%	96.00%
CHEMBL4208	P20618	Proteasome component C5	82.11%	90.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.16%	94.03%

Plants that contains it

• Achillea roseo-alba
• Aerva lanata
• Alhagi maurorum
• Alhagi sparsifolia
• Androsace umbellata
• Aristolochia kaempferi
• Artemisia capillaris
• Aster koraiensis
• Astragalus icmadophilus
• Barbarea vulgaris
• Bellis perennis
• Bupleurum rotundifolium
• Calendula officinalis
• Caragana aurantiaca
• Caragana pygmaea
• Caragana spinosa
• Cardiocrinum cordatum
• Cassytha filiformis
• Castanea sativa
• Climacoptera lanata
• Coleogyne ramosissima
• Cucurbita pepo
• Genista pichisermolliana
• Ginkgo biloba
• Goodyera schlechtendaliana
• Hippophae rhamnoides
• Kaempferia parviflora
• Laennecia filaginoides
• Lilium auratum
• Limnanthes douglasii
• Lysimachia patungensis
• Lysimachia vulgaris
• Marrubium velutinum
• Melicope micrococca
• Melilotus sulcatus
• Narcissus tazetta
• Nitraria retusa
• Onobrychis arenaria
• Onobrychis viciifolia
• Opuntia ficus-indica
• Phoenix canariensis
• Picea abies
• Planchonella obovata
• Podocarpus fasciculus
• Prunus cerasus
• Prunus dulcis
• Ruta graveolens
• Salsola kali
• Salsola oppositifolia
• Saussurea medusa
• Seriphidium sublessingianum
• Solidago canadensis
• Sparganium eurycarpum
• Styphnolobium japonicum
• Tordylium apulum
• Vachellia tortilis subsp. raddiana

Cross-Links

• PubChem: 6223069
• LOTUS: LTS0035886
• wikiData: Q105273273