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[6a-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-3-yl] 3-(4-hydroxyphenyl)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 555e040d-3d9c-4b0d-88de-3f80091d2ce2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [6a-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H34O17/c1-16(35)44-14-23-29(46-17(2)36)27(41)28(42)31(48-23)51-34-30(24(15-45-34)47-25(39)12-5-18-3-8-20(37)9-4-18)49-32(43)33(34)22(13-26(40)50-33)19-6-10-21(38)11-7-19/h3-12,22-24,27-31,37-38,41-42H,13-15H2,1-2H3
InChI Key VZJTUABWBMICNX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H34O17
Molecular Weight 714.60 g/mol
Exact Mass 714.17959961 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.10
H-Bond Acceptor 17
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6a-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-3-yl] 3-(4-hydroxyphenyl)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 + 0.8575 85.75%
Caco-2 - 0.8787 87.87%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8284 82.84%
OATP2B1 inhibitior - 0.5844 58.44%
OATP1B1 inhibitior + 0.8254 82.54%
OATP1B3 inhibitior + 0.8965 89.65%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9569 95.69%
P-glycoprotein inhibitior + 0.7676 76.76%
P-glycoprotein substrate + 0.5354 53.54%
CYP3A4 substrate + 0.7089 70.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition - 0.8937 89.37%
CYP2C9 inhibition - 0.7551 75.51%
CYP2C19 inhibition - 0.7070 70.70%
CYP2D6 inhibition - 0.9229 92.29%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition + 0.7245 72.45%
CYP inhibitory promiscuity - 0.5858 58.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4834 48.34%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.7969 79.69%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5350 53.50%
Micronuclear + 0.5733 57.33%
Hepatotoxicity - 0.5787 57.87%
skin sensitisation - 0.8225 82.25%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7677 76.77%
Acute Oral Toxicity (c) III 0.5587 55.87%
Estrogen receptor binding + 0.8464 84.64%
Androgen receptor binding + 0.7411 74.11%
Thyroid receptor binding + 0.5858 58.58%
Glucocorticoid receptor binding + 0.7015 70.15%
Aromatase binding + 0.5533 55.33%
PPAR gamma + 0.7545 75.45%
Honey bee toxicity - 0.7145 71.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9859 98.59%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.36% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.28% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.83% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.52% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.09% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.49% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.39% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.32% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.19% 86.33%
CHEMBL2039 P27338 Monoamine oxidase B 88.95% 92.51%
CHEMBL2581 P07339 Cathepsin D 87.52% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 87.36% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.15% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.96% 94.80%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.58% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 85.57% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.41% 99.17%
CHEMBL4208 P20618 Proteasome component C5 84.22% 90.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.98% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.87% 99.23%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.13% 85.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.85% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.22% 91.19%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.14% 93.10%
CHEMBL5957 P21589 5'-nucleotidase 80.83% 97.78%

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 162932714
LOTUS LTS0123387
wikiData Q105299804