PlantaeDB Logo
Login Sign-up

[2-[5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

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

Top
Internal ID b580885b-9dda-4198-90e5-6dfedc272d60
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C)O
InChI InChI=1S/C23H22O13/c1-7-16(29)21(34-8(2)24)19(32)23(33-7)36-22-18(31)15-11(26)5-10(25)6-14(15)35-20(22)9-3-12(27)17(30)13(28)4-9/h3-7,16,19,21,23,25-30,32H,1-2H3
InChI Key XRDZXAYKMIAQPJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H22O13
Molecular Weight 506.40 g/mol
Exact Mass 506.10604075 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.77
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [2-[5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7155 71.55%
Caco-2 - 0.8474 84.74%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7198 71.98%
OATP2B1 inhibitior + 0.5832 58.32%
OATP1B1 inhibitior + 0.8346 83.46%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7137 71.37%
P-glycoprotein inhibitior + 0.5885 58.85%
P-glycoprotein substrate - 0.5172 51.72%
CYP3A4 substrate + 0.6463 64.63%
CYP2C9 substrate + 0.5491 54.91%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition - 0.8092 80.92%
CYP2C9 inhibition - 0.8456 84.56%
CYP2C19 inhibition - 0.9033 90.33%
CYP2D6 inhibition - 0.9601 96.01%
CYP1A2 inhibition - 0.8248 82.48%
CYP2C8 inhibition + 0.7556 75.56%
CYP inhibitory promiscuity - 0.7646 76.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6520 65.20%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8444 84.44%
Skin irritation - 0.7203 72.03%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis + 0.5663 56.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4521 45.21%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5303 53.03%
skin sensitisation - 0.9162 91.62%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8143 81.43%
Acute Oral Toxicity (c) III 0.5136 51.36%
Estrogen receptor binding + 0.7417 74.17%
Androgen receptor binding + 0.7247 72.47%
Thyroid receptor binding - 0.5204 52.04%
Glucocorticoid receptor binding + 0.6885 68.85%
Aromatase binding - 0.6192 61.92%
PPAR gamma + 0.6275 62.75%
Honey bee toxicity - 0.8111 81.11%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5050 50.50%
Fish aquatic toxicity + 0.9691 96.91%

Targets

Top

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 99.70% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.54% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 97.60% 95.64%
CHEMBL1951 P21397 Monoamine oxidase A 97.08% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.57% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.46% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.57% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 92.18% 94.73%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.48% 94.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.85% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.86% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.32% 95.56%
CHEMBL3194 P02766 Transthyretin 88.00% 90.71%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.70% 81.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.21% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.07% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.64% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.45% 99.15%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.76% 91.38%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.84% 97.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.22% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.98% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.21% 95.78%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 74384804
LOTUS LTS0145035
wikiData Q105340414