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2-[4-Hydroxy-2-[[5-hydroxy-4-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]-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 2f753304-5e80-4cb2-b980-ac7f75ddbf24
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 2-[4-hydroxy-2-[[5-hydroxy-4-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) C1=CC(=C(C=C1O)CC2=CC(=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)CO)O)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1O)CC2=CC(=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)CO)O)OC4C(C(C(C(O4)CO)O)O)O
InChI InChI=1S/C26H34O15/c27-7-12-6-16(39-26-24(37)22(35)20(33)18(9-29)41-26)11(5-14(12)31)3-10-4-13(30)1-2-15(10)38-25-23(36)21(34)19(32)17(8-28)40-25/h1-2,4-6,17-37H,3,7-9H2
InChI Key RFRZSWVFCKMECH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H34O15
Molecular Weight 586.50 g/mol
Exact Mass 586.18977037 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -3.46
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-Hydroxy-2-[[5-hydroxy-4-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]-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 - 0.8946 89.46%
Caco-2 - 0.9053 90.53%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5990 59.90%
OATP2B1 inhibitior - 0.8482 84.82%
OATP1B1 inhibitior + 0.9029 90.29%
OATP1B3 inhibitior + 0.9449 94.49%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.5869 58.69%
P-glycoprotein inhibitior - 0.5575 55.75%
P-glycoprotein substrate - 0.8812 88.12%
CYP3A4 substrate + 0.5443 54.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7901 79.01%
CYP3A4 inhibition - 0.9372 93.72%
CYP2C9 inhibition - 0.8905 89.05%
CYP2C19 inhibition - 0.8867 88.67%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.9413 94.13%
CYP2C8 inhibition + 0.5729 57.29%
CYP inhibitory promiscuity - 0.7608 76.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6315 63.15%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.8944 89.44%
Skin irritation - 0.8541 85.41%
Skin corrosion - 0.9706 97.06%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8719 87.19%
Micronuclear - 0.5241 52.41%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8626 86.26%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.6909 69.09%
Acute Oral Toxicity (c) III 0.5539 55.39%
Estrogen receptor binding + 0.6709 67.09%
Androgen receptor binding - 0.5106 51.06%
Thyroid receptor binding - 0.5171 51.71%
Glucocorticoid receptor binding - 0.6506 65.06%
Aromatase binding + 0.5623 56.23%
PPAR gamma + 0.7042 70.42%
Honey bee toxicity - 0.7332 73.32%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6449 64.49%
Fish aquatic toxicity + 0.6435 64.35%

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 98.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.36% 96.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.81% 83.57%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.21% 94.00%
CHEMBL3194 P02766 Transthyretin 89.12% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.89% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 88.47% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.75% 99.15%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.72% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.11% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.84% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.78% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.66% 97.36%
CHEMBL2581 P07339 Cathepsin D 83.02% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.95% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.48% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.32% 86.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.08% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.31% 95.56%

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.
Itoa orientalis

Cross-Links

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PubChem 163043461
LOTUS LTS0066354
wikiData Q105235572