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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-5-hydroxy-2-(4-hydroxyphenyl)-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 dd3ad26c-6079-44b6-9dde-52bfac698c7f
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-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H60O27/c1-12-23(48)29(54)33(58)41(63-12)62-11-21-27(52)32(57)40(72-44-36(61)38(26(51)15(4)66-44)70-43-35(60)31(56)25(50)14(3)65-43)45(69-21)71-39-28(53)22-19(47)9-18(67-42-34(59)30(55)24(49)13(2)64-42)10-20(22)68-37(39)16-5-7-17(46)8-6-16/h5-10,12-15,21,23-27,29-36,38,40-52,54-61H,11H2,1-4H3
InChI Key KBDMMYLUMKSNLQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H60O27
Molecular Weight 1032.90 g/mol
Exact Mass 1032.33219663 g/mol
Topological Polar Surface Area (TPSA) 422.00 Ų
XlogP -4.40
Atomic LogP (AlogP) -5.19
H-Bond Acceptor 27
H-Bond Donor 15
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-5-hydroxy-2-(4-hydroxyphenyl)-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 - 0.8845 88.45%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7333 73.33%
OATP2B1 inhibitior - 0.5813 58.13%
OATP1B1 inhibitior + 0.9079 90.79%
OATP1B3 inhibitior + 0.8633 86.33%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9030 90.30%
P-glycoprotein inhibitior + 0.6651 66.51%
P-glycoprotein substrate + 0.6454 64.54%
CYP3A4 substrate + 0.6620 66.20%
CYP2C9 substrate - 0.7354 73.54%
CYP2D6 substrate - 0.8607 86.07%
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 + 0.7985 79.85%
CYP inhibitory promiscuity - 0.6877 68.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6893 68.93%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.8390 83.90%
Skin corrosion - 0.9651 96.51%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7669 76.69%
Micronuclear + 0.6992 69.92%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.9406 94.06%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.9192 91.92%
Acute Oral Toxicity (c) III 0.6398 63.98%
Estrogen receptor binding + 0.7953 79.53%
Androgen receptor binding + 0.6386 63.86%
Thyroid receptor binding + 0.5620 56.20%
Glucocorticoid receptor binding + 0.5733 57.33%
Aromatase binding + 0.5216 52.16%
PPAR gamma + 0.7485 74.85%
Honey bee toxicity - 0.7224 72.24%
Biodegradation - 0.8000 80.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.39% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.11% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.32% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.24% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.64% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.24% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.75% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 93.83% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.05% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.01% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.33% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.55% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.09% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.21% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.70% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.21% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.92% 97.09%
CHEMBL242 Q92731 Estrogen receptor beta 82.87% 98.35%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.49% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.25% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.03% 94.80%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.12% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.83% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.06% 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 162843880
LOTUS LTS0113379
wikiData Q105138116