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2-[3,4-Dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

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 986fc53c-8b59-41e5-8f7f-9e158a5b1045
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-5,7-dihydroxy-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)O)O)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)O)O)O)O)O)O)O)O
InChI InChI=1S/C33H40O21/c1-8-18(37)23(42)26(45)31(49-8)48-7-16-21(40)25(44)28(47)33(53-16)54-30-22(41)17-12(35)5-11(34)6-14(17)51-29(30)10-3-13(36)20(39)15(4-10)52-32-27(46)24(43)19(38)9(2)50-32/h3-6,8-9,16,18-19,21,23-28,31-40,42-47H,7H2,1-2H3
InChI Key CVELDUXNYWIRPI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O21
Molecular Weight 772.70 g/mol
Exact Mass 772.20620828 g/mol
Topological Polar Surface Area (TPSA) 345.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -3.48
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3,4-Dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4659 46.59%
Caco-2 - 0.9013 90.13%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7552 75.52%
OATP2B1 inhibitior - 0.5768 57.68%
OATP1B1 inhibitior + 0.8429 84.29%
OATP1B3 inhibitior + 0.9107 91.07%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7504 75.04%
P-glycoprotein inhibitior - 0.4432 44.32%
P-glycoprotein substrate + 0.5834 58.34%
CYP3A4 substrate + 0.6369 63.69%
CYP2C9 substrate - 0.7038 70.38%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.8904 89.04%
CYP2C9 inhibition - 0.9134 91.34%
CYP2C19 inhibition - 0.9158 91.58%
CYP2D6 inhibition - 0.9500 95.00%
CYP1A2 inhibition - 0.8713 87.13%
CYP2C8 inhibition + 0.8095 80.95%
CYP inhibitory promiscuity - 0.6602 66.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7067 70.67%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.8277 82.77%
Skin corrosion - 0.9610 96.10%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6988 69.88%
Micronuclear + 0.7292 72.92%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.9381 93.81%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.8557 85.57%
Acute Oral Toxicity (c) III 0.6245 62.45%
Estrogen receptor binding + 0.8152 81.52%
Androgen receptor binding + 0.5878 58.78%
Thyroid receptor binding + 0.5223 52.23%
Glucocorticoid receptor binding + 0.5647 56.47%
Aromatase binding + 0.5479 54.79%
PPAR gamma + 0.7107 71.07%
Honey bee toxicity - 0.7993 79.93%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5799 57.99%
Fish aquatic toxicity + 0.9179 91.79%

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 99.47% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.96% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.51% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.24% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.58% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.62% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 93.61% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.14% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.75% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 90.46% 91.49%
CHEMBL3194 P02766 Transthyretin 89.53% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.10% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.79% 95.56%
CHEMBL2424 Q04760 Glyoxalase I 83.80% 91.67%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.89% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.67% 95.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.43% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.31% 99.15%

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.
Ajuga integrifolia

Cross-Links

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PubChem 162863000
LOTUS LTS0033317
wikiData Q104970699