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6-[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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 84ee1e28-c8fc-40a3-8c57-b4556723772f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
IUPAC Name 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C33H38O23/c34-6-14-17(38)20(41)24(45)31(53-14)50-7-15-18(39)21(42)25(46)33(54-15)55-28-19(40)16-12(37)4-9(51-32-26(47)22(43)23(44)29(56-32)30(48)49)5-13(16)52-27(28)8-1-2-10(35)11(36)3-8/h1-5,14-15,17-18,20-26,29,31-39,41-47H,6-7H2,(H,48,49)
InChI Key LCFUXBSUDLBRRL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H38O23
Molecular Weight 802.60 g/mol
Exact Mass 802.18038746 g/mol
Topological Polar Surface Area (TPSA) 382.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -5.15
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6788 67.88%
Caco-2 - 0.9004 90.04%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5329 53.29%
OATP2B1 inhibitior - 0.7076 70.76%
OATP1B1 inhibitior + 0.9238 92.38%
OATP1B3 inhibitior + 0.9724 97.24%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7971 79.71%
P-glycoprotein inhibitior + 0.6327 63.27%
P-glycoprotein substrate - 0.6990 69.90%
CYP3A4 substrate + 0.6449 64.49%
CYP2C9 substrate - 0.8147 81.47%
CYP2D6 substrate - 0.8766 87.66%
CYP3A4 inhibition - 0.9365 93.65%
CYP2C9 inhibition - 0.9171 91.71%
CYP2C19 inhibition - 0.9032 90.32%
CYP2D6 inhibition - 0.9596 95.96%
CYP1A2 inhibition - 0.9320 93.20%
CYP2C8 inhibition + 0.8705 87.05%
CYP inhibitory promiscuity - 0.8607 86.07%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6966 69.66%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.8466 84.66%
Skin corrosion - 0.9636 96.36%
Ames mutagenesis + 0.5736 57.36%
Human Ether-a-go-go-Related Gene inhibition + 0.8016 80.16%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.9177 91.77%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8929 89.29%
Acute Oral Toxicity (c) IV 0.5235 52.35%
Estrogen receptor binding + 0.7794 77.94%
Androgen receptor binding + 0.6266 62.66%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.5749 57.49%
Aromatase binding + 0.5311 53.11%
PPAR gamma + 0.7089 70.89%
Honey bee toxicity - 0.7313 73.13%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8498 84.98%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.62% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.81% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.56% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.64% 99.15%
CHEMBL2581 P07339 Cathepsin D 94.56% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.57% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.41% 86.33%
CHEMBL3194 P02766 Transthyretin 91.68% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.40% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 89.14% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.05% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.61% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.41% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.80% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.60% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.10% 85.14%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.56% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.80% 96.09%

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.
Tulipa gesneriana

Cross-Links

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PubChem 14841198
LOTUS LTS0106563
wikiData Q105149804