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8-[4-[4-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-2-methoxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[4-(5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl)-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

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 ca21a28e-984a-433e-9c17-d19da466f485
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 8-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-methoxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[4-(5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl)-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILES (Canonical) CCC1C(OC(CC1OC)(C(C)C(C(C)C2C(C=CC=CC(=O)OC(C(C=CC=CC(=O)O2)C)C(C)C(C(C)C3(CC(C(C(O3)C)C)OC4CC(C(C(O4)C)O)O)OC)O)C)O)OC)C
SMILES (Isomeric) CCC1C(OC(CC1OC)(C(C)C(C(C)C2C(C=CC=CC(=O)OC(C(C=CC=CC(=O)O2)C)C(C)C(C(C)C3(CC(C(C(O3)C)C)OC4CC(C(C(O4)C)O)O)OC)O)C)O)OC)C
InChI InChI=1S/C50H82O15/c1-15-37-35(10)65-50(59-14,26-40(37)57-12)33(8)45(55)31(6)48-28(3)21-17-19-22-41(52)62-47(27(2)20-16-18-23-42(53)63-48)30(5)44(54)32(7)49(58-13)25-39(29(4)34(9)64-49)61-43-24-38(51)46(56)36(11)60-43/h16-23,27-40,43-48,51,54-56H,15,24-26H2,1-14H3
InChI Key UNLNSORGTCIDCT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O15
Molecular Weight 923.20 g/mol
Exact Mass 922.56537190 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 7.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[4-[4-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-2-methoxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[4-(5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl)-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.03% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.75% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.76% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.76% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.53% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.63% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.34% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 89.10% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.83% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.97% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.48% 96.61%
CHEMBL255 P29275 Adenosine A2b receptor 85.33% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.87% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.11% 86.33%
CHEMBL1871 P10275 Androgen Receptor 82.49% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.45% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.38% 97.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.04% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.83% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 81.71% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.43% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.05% 100.00%

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 72662265
LOTUS LTS0070283
wikiData Q104198402