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2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-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 3a1a69ad-f5a2-466f-8127-9de7598fdb34
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
IUPAC Name 2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H30O15/c1-9-17(30)21(34)23(36)26(39-9)38-8-16-20(33)22(35)24(37)27(42-16)41-15-6-12-14(7-13(29)19(32)18(12)31)40-25(15)10-2-4-11(28)5-3-10/h2-7,9,16-17,20-24,26-27,30,33-37H,8H2,1H3,(H3-,28,29,31,32)/p+1/t9-,16-,17+,20-,21-,22+,23+,24-,26-,27-/m1/s1
InChI Key XIDHXEBXMRVDTC-XNMQVWIDSA-O
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31O15+
Molecular Weight 595.50 g/mol
Exact Mass 595.16629528 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.77
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7741 77.41%
Caco-2 - 0.9181 91.81%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5948 59.48%
OATP2B1 inhibitior - 0.5641 56.41%
OATP1B1 inhibitior + 0.8624 86.24%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7471 74.71%
P-glycoprotein inhibitior - 0.6508 65.08%
P-glycoprotein substrate - 0.6185 61.85%
CYP3A4 substrate + 0.6135 61.35%
CYP2C9 substrate - 0.8033 80.33%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9559 95.59%
CYP2C9 inhibition - 0.8740 87.40%
CYP2C19 inhibition - 0.8202 82.02%
CYP2D6 inhibition - 0.9248 92.48%
CYP1A2 inhibition - 0.8473 84.73%
CYP2C8 inhibition + 0.8209 82.09%
CYP inhibitory promiscuity - 0.6892 68.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6103 61.03%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.8112 81.12%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.6337 63.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7011 70.11%
Micronuclear + 0.7118 71.18%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9237 92.37%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.9568 95.68%
Acute Oral Toxicity (c) III 0.6011 60.11%
Estrogen receptor binding + 0.7531 75.31%
Androgen receptor binding + 0.6309 63.09%
Thyroid receptor binding + 0.6077 60.77%
Glucocorticoid receptor binding + 0.6101 61.01%
Aromatase binding + 0.6849 68.49%
PPAR gamma + 0.7498 74.98%
Honey bee toxicity - 0.8416 84.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5449 54.49%
Fish aquatic toxicity + 0.8635 86.35%

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 99.55% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.33% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.97% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.01% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.43% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.23% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.73% 95.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.60% 99.15%
CHEMBL242 Q92731 Estrogen receptor beta 90.95% 98.35%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.48% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.08% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 87.86% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.55% 95.64%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.06% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.68% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.58% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.11% 89.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.49% 92.94%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.40% 95.83%
CHEMBL3194 P02766 Transthyretin 80.43% 90.71%

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 163187031
LOTUS LTS0136031
wikiData Q105328422