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3-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 e4c26f99-f45c-4bb1-9266-8b9ff20970d7
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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) 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)OC7C(C(C(C(O7)C)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)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O
InChI InChI=1S/C39H50O23/c1-11-21(42)26(47)30(51)36(55-11)54-10-19-24(45)29(50)35(62-38-32(53)28(49)23(44)13(3)57-38)39(60-19)61-34-25(46)20-17(41)8-16(58-37-31(52)27(48)22(43)12(2)56-37)9-18(20)59-33(34)14-4-6-15(40)7-5-14/h4-9,11-13,19,21-24,26-32,35-45,47-53H,10H2,1-3H3
InChI Key HRPKYCPCIPYAQZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O23
Molecular Weight 886.80 g/mol
Exact Mass 886.27428784 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -4.04
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 - 0.9006 90.06%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7333 73.33%
OATP2B1 inhibitior - 0.5787 57.87%
OATP1B1 inhibitior + 0.9139 91.39%
OATP1B3 inhibitior + 0.8633 86.33%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8386 83.86%
P-glycoprotein inhibitior + 0.6000 60.00%
P-glycoprotein substrate + 0.6094 60.94%
CYP3A4 substrate + 0.6544 65.44%
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 + 0.7861 78.61%
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 - 0.9060 90.60%
Skin irritation - 0.8390 83.90%
Skin corrosion - 0.9651 96.51%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7350 73.50%
Micronuclear + 0.6992 69.92%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9406 94.06%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.9021 90.21%
Acute Oral Toxicity (c) III 0.6398 63.98%
Estrogen receptor binding + 0.7862 78.62%
Androgen receptor binding + 0.6169 61.69%
Thyroid receptor binding + 0.5392 53.92%
Glucocorticoid receptor binding + 0.5524 55.24%
Aromatase binding - 0.4905 49.05%
PPAR gamma + 0.7376 73.76%
Honey bee toxicity - 0.7215 72.15%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.23% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.47% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.24% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.56% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.63% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 94.29% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.57% 95.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.05% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.55% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.36% 85.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.89% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.45% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.09% 95.78%
CHEMBL242 Q92731 Estrogen receptor beta 84.68% 98.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.21% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.92% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.49% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.11% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.67% 94.80%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.85% 86.92%
CHEMBL3194 P02766 Transthyretin 80.40% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.10% 95.89%

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.
Gliricidia sepium
Styphnolobium japonicum

Cross-Links

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PubChem 74978113
LOTUS LTS0260554
wikiData Q105032765