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3-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-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 07bd76de-04d2-46a2-9f4d-58b832fcc6e3
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-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)OC5C(C(C(C(O5)C)O)O)O)C6=CC(=C(C=C6)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)C)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)OC5C(C(C(C(O5)C)O)O)O)C6=CC(=C(C=C6)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C45H60O28/c1-11-23(49)29(55)33(59)41(64-11)63-10-21-27(53)32(58)40(73-44-36(62)38(26(52)14(4)67-44)71-43-35(61)31(57)25(51)13(3)66-43)45(70-21)72-39-28(54)22-19(48)8-16(68-42-34(60)30(56)24(50)12(2)65-42)9-20(22)69-37(39)15-5-6-17(46)18(47)7-15/h5-9,11-14,21,23-27,29-36,38,40-53,55-62H,10H2,1-4H3
InChI Key UNJAYFTWKRDYAR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H60O28
Molecular Weight 1048.90 g/mol
Exact Mass 1048.32711125 g/mol
Topological Polar Surface Area (TPSA) 442.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -5.48
H-Bond Acceptor 28
H-Bond Donor 16
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-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 - 0.4626 46.26%
Caco-2 - 0.8832 88.32%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7333 73.33%
OATP2B1 inhibitior - 0.5808 58.08%
OATP1B1 inhibitior + 0.9264 92.64%
OATP1B3 inhibitior + 0.8633 86.33%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8561 85.61%
P-glycoprotein inhibitior + 0.6673 66.73%
P-glycoprotein substrate + 0.6246 62.46%
CYP3A4 substrate + 0.6664 66.64%
CYP2C9 substrate - 0.7038 70.38%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.9434 94.34%
CYP2C9 inhibition - 0.9397 93.97%
CYP2C19 inhibition - 0.9370 93.70%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.8627 86.27%
CYP2C8 inhibition + 0.8215 82.15%
CYP inhibitory promiscuity - 0.6877 68.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6893 68.93%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.8390 83.90%
Skin corrosion - 0.9651 96.51%
Ames mutagenesis + 0.5036 50.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7772 77.72%
Micronuclear + 0.6992 69.92%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.9406 94.06%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.9400 94.00%
Acute Oral Toxicity (c) III 0.6398 63.98%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.6276 62.76%
Thyroid receptor binding + 0.5653 56.53%
Glucocorticoid receptor binding + 0.5828 58.28%
Aromatase binding + 0.5329 53.29%
PPAR gamma + 0.7500 75.00%
Honey bee toxicity - 0.7025 70.25%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5050 50.50%
Fish aquatic toxicity + 0.9208 92.08%

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 99.73% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.65% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.42% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.85% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.69% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.33% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.04% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 93.83% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.55% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.06% 97.36%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.88% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.42% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.09% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.60% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.42% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.10% 97.09%
CHEMBL4208 P20618 Proteasome component C5 83.96% 90.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.38% 80.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.92% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.30% 94.80%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.26% 90.71%

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.
Bobgunnia madagascariensis
Cordyla pinnata

Cross-Links

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PubChem 162981091
LOTUS LTS0052549
wikiData Q105275999