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2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-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 562333fc-9239-47e5-9eb9-2c31dcf4541e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-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=C(C3=O)C(=CC(=C4)O)OC)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=CC(=C4)O)OC)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
InChI InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-14(39-2)6-11(29)7-15(17)42-25(26)10-3-4-12(30)13(31)5-10/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21-,22-,23+,24+,27+,28-/m0/s1
InChI Key ZQGOPIYRGSTAIY-JHRJPVSPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O16
Molecular Weight 624.50 g/mol
Exact Mass 624.16903493 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -1.38
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-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 - 0.4777 47.77%
Caco-2 - 0.9243 92.43%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6902 69.02%
OATP2B1 inhibitior - 0.5759 57.59%
OATP1B1 inhibitior + 0.9198 91.98%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6336 63.36%
P-glycoprotein inhibitior - 0.5681 56.81%
P-glycoprotein substrate + 0.5781 57.81%
CYP3A4 substrate + 0.6373 63.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8374 83.74%
CYP3A4 inhibition - 0.8619 86.19%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.8558 85.58%
CYP inhibitory promiscuity - 0.6670 66.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6995 69.95%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.8249 82.49%
Skin corrosion - 0.9594 95.94%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4252 42.52%
Micronuclear + 0.7492 74.92%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.9436 94.36%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.9031 90.31%
Acute Oral Toxicity (c) III 0.6904 69.04%
Estrogen receptor binding + 0.8294 82.94%
Androgen receptor binding + 0.5931 59.31%
Thyroid receptor binding + 0.5381 53.81%
Glucocorticoid receptor binding + 0.6522 65.22%
Aromatase binding + 0.5722 57.22%
PPAR gamma + 0.7102 71.02%
Honey bee toxicity - 0.7357 73.57%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5149 51.49%
Fish aquatic toxicity + 0.8477 84.77%

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 99.67% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.12% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.44% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.99% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.97% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.86% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.74% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 93.62% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.59% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 89.34% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.96% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.58% 99.17%
CHEMBL3194 P02766 Transthyretin 85.44% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.29% 97.36%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.28% 80.78%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.82% 94.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.31% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.99% 95.78%
CHEMBL4208 P20618 Proteasome component C5 80.97% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.78% 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.
Carya illinoinensis

Cross-Links

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PubChem 162956905
LOTUS LTS0128638
wikiData Q105381457