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2-[[4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 f19dd4d9-099f-41c2-aefb-9db238eba745
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 2-[[4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1=C2C(=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)CO)OC4C(C(C(C(O4)CO)O)O)O)C(CC(O2)C5=CC=C(C=C5)O)O
SMILES (Isomeric) CC1=C2C(=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)CO)OC4C(C(C(C(O4)CO)O)O)O)C(CC(O2)C5=CC=C(C=C5)O)O
InChI InChI=1S/C29H38O16/c1-10-25(44-28-23(39)21(37)19(35)16(8-31)42-28)13(7-30)27(45-29-24(40)22(38)20(36)17(9-32)43-29)18-14(34)6-15(41-26(10)18)11-2-4-12(33)5-3-11/h2-5,14-17,19-24,28-40H,6-9H2,1H3
InChI Key WZGAICRUQPMGRL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O16
Molecular Weight 642.60 g/mol
Exact Mass 642.21598512 g/mol
Topological Polar Surface Area (TPSA) 269.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -2.89
H-Bond Acceptor 16
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5952 59.52%
Caco-2 - 0.8854 88.54%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5422 54.22%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.7982 79.82%
OATP1B3 inhibitior + 0.9522 95.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6297 62.97%
P-glycoprotein inhibitior - 0.5649 56.49%
P-glycoprotein substrate - 0.7297 72.97%
CYP3A4 substrate + 0.6258 62.58%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.7622 76.22%
CYP3A4 inhibition - 0.9534 95.34%
CYP2C9 inhibition - 0.9303 93.03%
CYP2C19 inhibition - 0.9118 91.18%
CYP2D6 inhibition - 0.9433 94.33%
CYP1A2 inhibition - 0.8834 88.34%
CYP2C8 inhibition + 0.5473 54.73%
CYP inhibitory promiscuity - 0.8017 80.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6232 62.32%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9235 92.35%
Skin irritation - 0.8259 82.59%
Skin corrosion - 0.9586 95.86%
Ames mutagenesis + 0.5563 55.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8389 83.89%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9117 91.17%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8023 80.23%
Acute Oral Toxicity (c) III 0.6313 63.13%
Estrogen receptor binding + 0.7928 79.28%
Androgen receptor binding + 0.6373 63.73%
Thyroid receptor binding + 0.5427 54.27%
Glucocorticoid receptor binding - 0.5064 50.64%
Aromatase binding + 0.6426 64.26%
PPAR gamma + 0.6705 67.05%
Honey bee toxicity - 0.8257 82.57%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.6757 67.57%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 96.99% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.80% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.48% 99.17%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.18% 85.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.78% 89.62%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.56% 93.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.76% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.16% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.15% 89.00%
CHEMBL2581 P07339 Cathepsin D 83.49% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.05% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.55% 97.79%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.93% 86.92%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 81.50% 92.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.25% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.15% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73817564
LOTUS LTS0251110
wikiData Q105323118