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[6-[6-[2-[6-[7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxyoxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate

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 73fa0c3c-57a6-4105-b31f-d2e6973749d2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[6-[2-[6-[7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxyoxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H86Cl2O32/c1-21(2)52(69)86-48-45-32(91-60(92-45)51-50(78-20-79-51)59(71,26(7)63)27(8)90-60)19-77-55(48)88-56-47(75-13)39(67)44(31(82-56)17-72-10)87-54-40(68)43(30(73-11)18-76-54)84-34-16-57(9)49(25(6)81-34)93-58(94-57)15-29(65)42(24(5)89-58)83-33-14-28(64)41(23(4)80-33)85-53(70)35-22(3)36(61)38(66)37(62)46(35)74-12/h21,23-25,27-34,39-45,47-51,54-56,64-68,71H,14-20H2,1-13H3
InChI Key GTNJXGNOQCFQMI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H86Cl2O32
Molecular Weight 1390.20 g/mol
Exact Mass 1388.4479259 g/mol
Topological Polar Surface Area (TPSA) 385.00 Ų
XlogP 0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[6-[2-[6-[7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxyoxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.83% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.94% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.84% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 95.86% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 94.62% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.86% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.27% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.23% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL204 P00734 Thrombin 92.77% 96.01%
CHEMBL1914 P06276 Butyrylcholinesterase 92.13% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.82% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.68% 96.90%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 90.42% 92.67%
CHEMBL3401 O75469 Pregnane X receptor 90.17% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.53% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.50% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.90% 92.62%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.87% 92.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.70% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.40% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.60% 89.00%
CHEMBL1871 P10275 Androgen Receptor 87.21% 96.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.10% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.07% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.80% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.70% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.65% 96.47%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.72% 95.64%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.10% 85.00%
CHEMBL4302 P08183 P-glycoprotein 1 85.03% 92.98%
CHEMBL5255 O00206 Toll-like receptor 4 84.75% 92.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.48% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.85% 93.56%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 82.79% 95.44%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.75% 97.28%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.66% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.58% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.43% 90.93%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.25% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.20% 96.61%
CHEMBL2581 P07339 Cathepsin D 81.08% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.89% 95.50%
CHEMBL5028 O14672 ADAM10 80.73% 97.50%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 80.64% 98.57%
CHEMBL4208 P20618 Proteasome component C5 80.33% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.26% 97.79%

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 163054673
LOTUS LTS0131048
wikiData Q105019103