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[2-[2-[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate

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 a79c73c9-c0e5-4c49-93e2-aadd9372cb6d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)OC(=O)C6=CC=CC=C6)O)C7=CC(=C(C=C7)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)OC(=O)C6=CC=CC=C6)O)C7=CC(=C(C=C7)O)O)O)O)O)O
InChI InChI=1S/C40H44O22/c1-14-25(46)29(50)31(52)38(55-14)56-17-10-20(45)24-21(11-17)57-33(16-7-8-18(43)19(44)9-16)35(28(24)49)61-40-36(30(51)26(47)22(12-41)59-40)62-39-32(53)34(27(48)23(13-42)58-39)60-37(54)15-5-3-2-4-6-15/h2-11,14,22-23,25-27,29-32,34,36,38-48,50-53H,12-13H2,1H3
InChI Key AZUURFWEIQDHCN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44O22
Molecular Weight 876.80 g/mol
Exact Mass 876.23242303 g/mol
Topological Polar Surface Area (TPSA) 351.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -2.35
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[2-[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6425 64.25%
Caco-2 - 0.8900 89.00%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6277 62.77%
OATP2B1 inhibitior - 0.5742 57.42%
OATP1B1 inhibitior + 0.8909 89.09%
OATP1B3 inhibitior + 0.9782 97.82%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7354 73.54%
P-glycoprotein inhibitior + 0.6758 67.58%
P-glycoprotein substrate + 0.5786 57.86%
CYP3A4 substrate + 0.6940 69.40%
CYP2C9 substrate - 0.6484 64.84%
CYP2D6 substrate - 0.8700 87.00%
CYP3A4 inhibition - 0.9561 95.61%
CYP2C9 inhibition - 0.9059 90.59%
CYP2C19 inhibition - 0.9128 91.28%
CYP2D6 inhibition - 0.9703 97.03%
CYP1A2 inhibition - 0.9135 91.35%
CYP2C8 inhibition + 0.8662 86.62%
CYP inhibitory promiscuity - 0.8267 82.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6838 68.38%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.8540 85.40%
Skin corrosion - 0.9576 95.76%
Ames mutagenesis - 0.5001 50.01%
Human Ether-a-go-go-Related Gene inhibition + 0.7284 72.84%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9305 93.05%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9299 92.99%
Acute Oral Toxicity (c) III 0.5066 50.66%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding + 0.6721 67.21%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4701 47.01%
Aromatase binding + 0.5332 53.32%
PPAR gamma + 0.7284 72.84%
Honey bee toxicity - 0.6862 68.62%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8551 85.51%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.91% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.63% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.17% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.45% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.55% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.92% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.82% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.48% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.25% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.72% 95.64%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 89.26% 87.67%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.88% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.83% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.45% 81.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.49% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.14% 96.09%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.24% 97.53%
CHEMBL4208 P20618 Proteasome component C5 81.24% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.56% 97.09%

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.
Delphinium carolinianum

Cross-Links

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PubChem 74978188
LOTUS LTS0209734
wikiData Q104921937