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7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxyphenyl]-5,6-dihydroxychromen-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 46e2762d-71e1-4222-80dc-b9b481999e97
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxyphenyl]-5,6-dihydroxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H30O14/c1-9(28)24-20(33)22(35)26(40-24)37-12-5-3-11(4-6-12)14-7-13(30)17-15(38-14)8-16(18(31)19(17)32)39-27-23(36)21(34)25(41-27)10(2)29/h3-10,20-29,31-36H,1-2H3/t9-,10-,20+,21+,22-,23+,24+,25-,26+,27-/m0/s1
InChI Key FZXCETIULMFKEM-IMZNMJNUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H30O14
Molecular Weight 578.50 g/mol
Exact Mass 578.16355563 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.72
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxyphenyl]-5,6-dihydroxychromen-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 + 0.8754 87.54%
Caco-2 - 0.8814 88.14%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7664 76.64%
OATP2B1 inhibitior - 0.5468 54.68%
OATP1B1 inhibitior + 0.8959 89.59%
OATP1B3 inhibitior + 0.7894 78.94%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.6811 68.11%
P-glycoprotein inhibitior - 0.5208 52.08%
P-glycoprotein substrate - 0.7072 70.72%
CYP3A4 substrate + 0.6263 62.63%
CYP2C9 substrate - 0.7038 70.38%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition + 0.6222 62.22%
CYP2C9 inhibition - 0.6749 67.49%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8317 83.17%
CYP1A2 inhibition - 0.5184 51.84%
CYP2C8 inhibition + 0.5454 54.54%
CYP inhibitory promiscuity + 0.6929 69.29%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4717 47.17%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8747 87.47%
Skin irritation - 0.7168 71.68%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.6764 67.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6877 68.77%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8590 85.90%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8821 88.21%
Acute Oral Toxicity (c) III 0.4675 46.75%
Estrogen receptor binding + 0.7180 71.80%
Androgen receptor binding + 0.7163 71.63%
Thyroid receptor binding + 0.5740 57.40%
Glucocorticoid receptor binding + 0.6239 62.39%
Aromatase binding + 0.5283 52.83%
PPAR gamma + 0.7423 74.23%
Honey bee toxicity - 0.6999 69.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9681 96.81%

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 99.06% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.82% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 96.76% 83.57%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.76% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.32% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.85% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.12% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.95% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.96% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.53% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 89.80% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.17% 96.21%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.10% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.46% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.10% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.25% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.45% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.47% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.67% 95.56%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 81.74% 89.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.84% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.78% 97.09%
CHEMBL4208 P20618 Proteasome component C5 80.22% 90.00%

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.
Atraphaxis pyrifolia

Cross-Links

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PubChem 163017114
LOTUS LTS0259237
wikiData Q105005222