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[(1S,2S,4S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate

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 2ae88301-025f-4267-9dc4-915877d3489c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(1S,2S,4S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O16/c1-10(2)3-15(31)42-24-17-16(22-23(43-22)27(17,36)9-29)11(6-37-24)7-38-25-18(32)13(30)4-12(40-25)8-39-26-21(35)20(34)19(33)14(5-28)41-26/h6,10,12-14,16-26,28-30,32-36H,3-5,7-9H2,1-2H3/t12-,13-,14+,16+,17+,18+,19+,20-,21+,22-,23-,24-,25+,26+,27+/m0/s1
InChI Key WNZZSOHZUPLGJX-QPXDBJIGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O16
Molecular Weight 622.60 g/mol
Exact Mass 622.24728525 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -3.78
H-Bond Acceptor 16
H-Bond Donor 8
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,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6864 68.64%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6853 68.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8894 88.94%
P-glycoprotein inhibitior - 0.4665 46.65%
P-glycoprotein substrate + 0.5745 57.45%
CYP3A4 substrate + 0.6696 66.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8499 84.99%
CYP2C19 inhibition - 0.8410 84.10%
CYP2D6 inhibition - 0.8855 88.55%
CYP1A2 inhibition - 0.8690 86.90%
CYP2C8 inhibition + 0.4763 47.63%
CYP inhibitory promiscuity - 0.8484 84.84%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6402 64.02%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9324 93.24%
Skin irritation - 0.7400 74.00%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis + 0.5118 51.18%
Human Ether-a-go-go-Related Gene inhibition + 0.7015 70.15%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6428 64.28%
skin sensitisation - 0.8066 80.66%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.5699 56.99%
Acute Oral Toxicity (c) I 0.4564 45.64%
Estrogen receptor binding + 0.6886 68.86%
Androgen receptor binding + 0.6341 63.41%
Thyroid receptor binding - 0.5606 56.06%
Glucocorticoid receptor binding - 0.4722 47.22%
Aromatase binding + 0.5732 57.32%
PPAR gamma + 0.5874 58.74%
Honey bee toxicity - 0.7456 74.56%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.7441 74.41%

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 98.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.33% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.18% 96.00%
CHEMBL2581 P07339 Cathepsin D 91.83% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.23% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.59% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.57% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.32% 96.47%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.92% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.62% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 85.92% 95.93%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.80% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.32% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.60% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.29% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 81.83% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.58% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.57% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.36% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.24% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.42% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.36% 95.89%

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 101219289
LOTUS LTS0160218
wikiData Q105309391