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[3,5-diacetyloxy-6-[3-acetyloxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-6a-yl]oxy-4-hydroxyoxan-2-yl]methyl 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

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Internal ID 25701f35-2b6f-4c26-a673-a3adbad522a8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [3,5-diacetyloxy-6-[3-acetyloxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-6a-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H32O17/c1-12(30)38-10-19-23(41-14(3)32)22(36)24(42-15(4)33)26(43-19)46-29-25(20(11-39-29)40-13(2)31)44-27(37)28(29)18(9-21(35)45-28)16-5-7-17(34)8-6-16/h5-8,18-20,22-26,34,36H,9-11H2,1-4H3
InChI Key IFUGOZKKYGPOOE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H32O17
Molecular Weight 652.60 g/mol
Exact Mass 652.16394955 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.73
H-Bond Acceptor 17
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,5-diacetyloxy-6-[3-acetyloxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-6a-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8857 88.57%
Caco-2 - 0.8503 85.03%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8014 80.14%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.8022 80.22%
OATP1B3 inhibitior + 0.8155 81.55%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9664 96.64%
P-glycoprotein inhibitior + 0.8188 81.88%
P-glycoprotein substrate - 0.5590 55.90%
CYP3A4 substrate + 0.6880 68.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8610 86.10%
CYP3A4 inhibition - 0.8707 87.07%
CYP2C9 inhibition - 0.6785 67.85%
CYP2C19 inhibition - 0.7562 75.62%
CYP2D6 inhibition - 0.9572 95.72%
CYP1A2 inhibition - 0.9243 92.43%
CYP2C8 inhibition + 0.5978 59.78%
CYP inhibitory promiscuity - 0.5380 53.80%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4687 46.87%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.7971 79.71%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5543 55.43%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5037 50.37%
skin sensitisation - 0.8790 87.90%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.4807 48.07%
Acute Oral Toxicity (c) I 0.5195 51.95%
Estrogen receptor binding + 0.8334 83.34%
Androgen receptor binding + 0.7220 72.20%
Thyroid receptor binding + 0.5601 56.01%
Glucocorticoid receptor binding + 0.7321 73.21%
Aromatase binding + 0.5940 59.40%
PPAR gamma + 0.7356 73.56%
Honey bee toxicity - 0.7656 76.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity + 0.9292 92.92%

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 98.83% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.25% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.07% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.85% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.27% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.96% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 89.29% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.50% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.96% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.80% 85.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.75% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 85.09% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.77% 95.89%
CHEMBL4208 P20618 Proteasome component C5 83.85% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.80% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 83.56% 91.19%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.64% 90.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.53% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 81.78% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.56% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.92% 86.33%

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 162898753
LOTUS LTS0273118
wikiData Q105112382