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Isorhamnetin 3-rutinoside 4'-rhamnoside

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7acf3d4f-c4eb-4727-b4c2-fa49df0cc178
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 5,7-dihydroxy-2-[3-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-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)OC6C(C(C(C(O6)C)O)O)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)OC6C(C(C(C(O6)C)O)O)O)OC)O)O)O)O)O)O
InChI InChI=1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-14(36)7-13(35)8-17(19)51-30(31)12-4-5-15(16(6-12)47-3)52-33-28(45)25(42)21(38)11(2)50-33/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3
InChI Key YJJATMIYFDTODI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O20
Molecular Weight 770.70 g/mol
Exact Mass 770.22694372 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -2.88
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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CHEBI:180828
DTXSID401100041
4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-[4-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3-methoxyphenyl]-5,7-dihydroxy-
5,7-dihydroxy-2-[3-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
81053-13-6

2D Structure

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2D Structure of Isorhamnetin 3-rutinoside 4'-rhamnoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4796 47.96%
Caco-2 - 0.9011 90.11%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6680 66.80%
OATP2B1 inhibitior - 0.5767 57.67%
OATP1B1 inhibitior + 0.8836 88.36%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8188 81.88%
P-glycoprotein inhibitior + 0.5935 59.35%
P-glycoprotein substrate + 0.6531 65.31%
CYP3A4 substrate + 0.6441 64.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.9310 93.10%
CYP2C9 inhibition - 0.9351 93.51%
CYP2C19 inhibition - 0.9301 93.01%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.9113 91.13%
CYP2C8 inhibition + 0.8704 87.04%
CYP inhibitory promiscuity - 0.6965 69.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6809 68.09%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.8382 83.82%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7435 74.35%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.9454 94.54%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.9150 91.50%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.8072 80.72%
Androgen receptor binding + 0.5409 54.09%
Thyroid receptor binding - 0.4892 48.92%
Glucocorticoid receptor binding + 0.6296 62.96%
Aromatase binding + 0.5371 53.71%
PPAR gamma + 0.7110 71.10%
Honey bee toxicity - 0.7617 76.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6549 65.49%
Fish aquatic toxicity + 0.8533 85.33%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.63% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.96% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.94% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.59% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 92.54% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.62% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.09% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 88.98% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.98% 95.56%
CHEMBL3194 P02766 Transthyretin 87.92% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.20% 95.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.33% 85.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.00% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 83.88% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.01% 96.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.72% 94.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.27% 99.15%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 82.15% 95.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.86% 92.94%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.33% 95.64%
CHEMBL4208 P20618 Proteasome component C5 81.04% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.92% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cucurbita pepo

Cross-Links

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PubChem 73822546
LOTUS LTS0076863
wikiData Q105349299