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[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 1ddd5994-3a8b-49d7-94fb-1e161c583110
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H40O18/c1-42-15-8-12(2-4-14(15)44-29-24(40)22(38)20(36)16(9-32)45-29)3-5-18(35)47-26-13-6-7-43-28(19(13)31(11-34)27(26)49-31)48-30-25(41)23(39)21(37)17(10-33)46-30/h2-8,13,16-17,19-30,32-34,36-41H,9-11H2,1H3/b5-3+/t13-,16-,17-,19-,20-,21-,22+,23+,24-,25-,26+,27+,28+,29-,30+,31-/m1/s1
InChI Key DFJXYSIOLQFQOK-QQKAGRCRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40O18
Molecular Weight 700.60 g/mol
Exact Mass 700.22146442 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -4.14
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 + 0.6435 64.35%
Caco-2 - 0.8954 89.54%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5653 56.53%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8312 83.12%
OATP1B3 inhibitior + 0.9676 96.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7477 74.77%
P-glycoprotein inhibitior + 0.5825 58.25%
P-glycoprotein substrate - 0.5275 52.75%
CYP3A4 substrate + 0.6887 68.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.8901 89.01%
CYP2C9 inhibition - 0.8604 86.04%
CYP2C19 inhibition - 0.7030 70.30%
CYP2D6 inhibition - 0.8722 87.22%
CYP1A2 inhibition - 0.8509 85.09%
CYP2C8 inhibition + 0.7083 70.83%
CYP inhibitory promiscuity - 0.7046 70.46%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5543 55.43%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.7812 78.12%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7490 74.90%
Micronuclear + 0.5433 54.33%
Hepatotoxicity - 0.8407 84.07%
skin sensitisation - 0.7891 78.91%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8409 84.09%
Acute Oral Toxicity (c) III 0.5594 55.94%
Estrogen receptor binding + 0.7866 78.66%
Androgen receptor binding + 0.5414 54.14%
Thyroid receptor binding + 0.5398 53.98%
Glucocorticoid receptor binding + 0.5726 57.26%
Aromatase binding + 0.5339 53.39%
PPAR gamma + 0.7321 73.21%
Honey bee toxicity - 0.7315 73.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.6878 68.78%

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 98.15% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.52% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.69% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.70% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.25% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.32% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.84% 92.94%
CHEMBL4208 P20618 Proteasome component C5 88.12% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.03% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.80% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 84.96% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.62% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.80% 86.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.62% 91.07%
CHEMBL1951 P21397 Monoamine oxidase A 82.22% 91.49%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.77% 96.95%
CHEMBL2581 P07339 Cathepsin D 81.24% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.02% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.87% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.43% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.27% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.26% 95.50%

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.
Veronica bellidioides

Cross-Links

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PubChem 100924154
LOTUS LTS0169420
wikiData Q104977942