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[(1S,2S,4S,5S,6S,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-hydroxy-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 e12d6ae6-86eb-4334-a99a-1b5d647c1607
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(1S,2S,4S,5S,6S,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-hydroxy-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/C30H38O18/c31-8-15-19(36)21(38)23(40)28(44-15)43-14-3-1-11(7-13(14)34)2-4-17(35)46-25-12-5-6-42-27(18(12)30(10-33)26(25)48-30)47-29-24(41)22(39)20(37)16(9-32)45-29/h1-7,12,15-16,18-29,31-34,36-41H,8-10H2/b4-2+/t12-,15+,16+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+,29-,30+/m0/s1
InChI Key ANEVGLDJVAGIAL-NVEUWDPUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H38O18
Molecular Weight 686.60 g/mol
Exact Mass 686.20581436 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -4.44
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,4S,5S,6S,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-hydroxy-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 + 0.6226 62.26%
Caco-2 - 0.8995 89.95%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5735 57.35%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.8588 85.88%
OATP1B3 inhibitior + 0.9546 95.46%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5596 55.96%
P-glycoprotein inhibitior - 0.4422 44.22%
P-glycoprotein substrate - 0.5962 59.62%
CYP3A4 substrate + 0.6718 67.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.9007 90.07%
CYP2C9 inhibition - 0.8754 87.54%
CYP2C19 inhibition - 0.7104 71.04%
CYP2D6 inhibition - 0.8588 85.88%
CYP1A2 inhibition - 0.8529 85.29%
CYP2C8 inhibition + 0.6884 68.84%
CYP inhibitory promiscuity - 0.7400 74.00%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5794 57.94%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.7722 77.22%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7195 71.95%
Micronuclear + 0.5233 52.33%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.7644 76.44%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7966 79.66%
Acute Oral Toxicity (c) III 0.4480 44.80%
Estrogen receptor binding + 0.7825 78.25%
Androgen receptor binding + 0.5419 54.19%
Thyroid receptor binding + 0.5347 53.47%
Glucocorticoid receptor binding - 0.5408 54.08%
Aromatase binding + 0.5723 57.23%
PPAR gamma + 0.7505 75.05%
Honey bee toxicity - 0.7192 71.92%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8031 80.31%

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 99.42% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.23% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.30% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.57% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.63% 96.00%
CHEMBL3194 P02766 Transthyretin 93.12% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.57% 83.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.39% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.34% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.51% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.29% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.14% 99.17%
CHEMBL4208 P20618 Proteasome component C5 85.72% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.06% 86.92%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.56% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 83.87% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.55% 92.94%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.15% 94.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.96% 97.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.31% 89.34%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.29% 94.23%

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 162921727
LOTUS LTS0267810
wikiData Q104915103