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[(2R,3R)-3-[(10S,11R)-11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-2,3-dihydroxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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 c0b084d2-418d-4327-8641-7d1b58b1c9d1
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(2R,3R)-3-[(10S,11R)-11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-2,3-dihydroxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC(=C(C=C1C=CC(=O)OCC(C(C2C(OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O2)O)O)O)O)O)O)C=O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1/C=C/C(=O)OC[C@H]([C@H]([C@H]2[C@@H](OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O2)O)O)O)O)O)O)C=O)O)O)O)O
InChI InChI=1S/C29H24O17/c30-8-18-27(24(39)17(35)9-44-19(36)4-2-10-1-3-13(31)14(32)5-10)46-29(43)12-7-16(34)23(38)26(41)21(12)20-11(28(42)45-18)6-15(33)22(37)25(20)40/h1-8,17-18,24,27,31-35,37-41H,9H2/b4-2+/t17-,18+,24-,27-/m1/s1
InChI Key IONKPTGYGJOAOG-JKFGIVOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H24O17
Molecular Weight 644.50 g/mol
Exact Mass 644.10134929 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.24
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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6-O-[2-(3,4-Dihydroxyphenyl)ethenylcarbonyl]-2-O,3-o-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-Diylbiscarbonyl)-d-glucose

2D Structure

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2D Structure of [(2R,3R)-3-[(10S,11R)-11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-2,3-dihydroxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8419 84.19%
Caco-2 - 0.9067 90.67%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4540 45.40%
OATP2B1 inhibitior - 0.5601 56.01%
OATP1B1 inhibitior + 0.8531 85.31%
OATP1B3 inhibitior + 0.8967 89.67%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6368 63.68%
P-glycoprotein inhibitior + 0.6828 68.28%
P-glycoprotein substrate - 0.7031 70.31%
CYP3A4 substrate + 0.6070 60.70%
CYP2C9 substrate - 0.8082 80.82%
CYP2D6 substrate - 0.8515 85.15%
CYP3A4 inhibition - 0.8436 84.36%
CYP2C9 inhibition - 0.9234 92.34%
CYP2C19 inhibition - 0.8948 89.48%
CYP2D6 inhibition - 0.9257 92.57%
CYP1A2 inhibition - 0.9031 90.31%
CYP2C8 inhibition + 0.6883 68.83%
CYP inhibitory promiscuity - 0.9141 91.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6527 65.27%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.8765 87.65%
Skin irritation - 0.7745 77.45%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5178 51.78%
Micronuclear + 0.6992 69.92%
Hepatotoxicity - 0.6592 65.92%
skin sensitisation - 0.7113 71.13%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8806 88.06%
Acute Oral Toxicity (c) III 0.5366 53.66%
Estrogen receptor binding + 0.7274 72.74%
Androgen receptor binding + 0.8242 82.42%
Thyroid receptor binding - 0.5085 50.85%
Glucocorticoid receptor binding + 0.5688 56.88%
Aromatase binding - 0.5899 58.99%
PPAR gamma + 0.6601 66.01%
Honey bee toxicity - 0.8529 85.29%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6800 68.00%
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 99.76% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.63% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.49% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.89% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.85% 95.56%
CHEMBL3194 P02766 Transthyretin 93.44% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.93% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.06% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.97% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.26% 94.73%
CHEMBL2581 P07339 Cathepsin D 89.94% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.07% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.87% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.45% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.35% 96.09%
CHEMBL4208 P20618 Proteasome component C5 83.67% 90.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 83.18% 96.12%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.87% 96.37%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.74% 80.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.83% 92.62%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.77% 83.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.29% 90.71%

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.
There are no matching plants.

Cross-Links

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PubChem 90478241
LOTUS LTS0231601
wikiData Q105116783