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2-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-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 2afdaecf-ff4d-4bde-8d17-6b08c8eb5ec4
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-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-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=CC(=CC(=C3O)O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C39H50O26/c1-9-20(43)26(49)30(53)36(59-9)57-7-17-23(46)28(51)32(55)38(63-17)62-16-4-11(3-14(42)22(16)45)34-35(25(48)19-13(41)5-12(40)6-15(19)61-34)65-39-33(56)29(52)24(47)18(64-39)8-58-37-31(54)27(50)21(44)10(2)60-37/h3-6,9-10,17-18,20-21,23-24,26-33,36-47,49-56H,7-8H2,1-2H3
InChI Key FEQYTHULZOOKLL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O26
Molecular Weight 934.80 g/mol
Exact Mass 934.25903170 g/mol
Topological Polar Surface Area (TPSA) 424.00 Ų
XlogP -5.10
Atomic LogP (AlogP) -5.66
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 11

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-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-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 - 0.5200 52.00%
Caco-2 - 0.8849 88.49%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7368 73.68%
OATP2B1 inhibitior - 0.7186 71.86%
OATP1B1 inhibitior + 0.8429 84.29%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8020 80.20%
P-glycoprotein inhibitior + 0.6689 66.89%
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 - 0.9286 92.86%
CYP2C9 inhibition - 0.9005 90.05%
CYP2C19 inhibition - 0.8911 89.11%
CYP2D6 inhibition - 0.9562 95.62%
CYP1A2 inhibition - 0.8910 89.10%
CYP2C8 inhibition + 0.8095 80.95%
CYP inhibitory promiscuity - 0.6534 65.34%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6772 67.72%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.8454 84.54%
Skin corrosion - 0.9618 96.18%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6999 69.99%
Micronuclear + 0.7133 71.33%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.9304 93.04%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.8557 85.57%
Acute Oral Toxicity (c) III 0.6397 63.97%
Estrogen receptor binding + 0.7975 79.75%
Androgen receptor binding + 0.6181 61.81%
Thyroid receptor binding + 0.5546 55.46%
Glucocorticoid receptor binding + 0.5762 57.62%
Aromatase binding + 0.5383 53.83%
PPAR gamma + 0.7392 73.92%
Honey bee toxicity - 0.7993 79.93%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5799 57.99%
Fish aquatic toxicity + 0.9034 90.34%

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 163060550
LOTUS LTS0047718
wikiData Q104994152