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6-[4-[5-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-(3-hydroxy-2,6-dimethylhepta-1,5-dienyl)-3a,7-dimethyl-1,2,3,5,7,7a-hexahydroinden-4-one

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 5acafcca-6a09-4196-9ec5-e36ec305b2b3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[4-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-(3-hydroxy-2,6-dimethylhepta-1,5-dienyl)-3a,7-dimethyl-1,2,3,5,7,7a-hexahydroinden-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O16/c1-22(2)14-16-32(49)25(6)21-31-43(57)47(11)19-12-13-30(47)26(7)48(31,58)20-18-24(5)33(17-15-23(3)4)62-44-39(55)36(52)41(28(9)60-44)64-46-40(56)37(53)42(29(10)61-46)63-45-38(54)35(51)34(50)27(8)59-45/h14-15,18,21,26-42,44-46,49-56,58H,12-13,16-17,19-20H2,1-11H3
InChI Key IHPMRLHOFXBSRX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O16
Molecular Weight 911.10 g/mol
Exact Mass 910.52898640 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 3.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[4-[5-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-(3-hydroxy-2,6-dimethylhepta-1,5-dienyl)-3a,7-dimethyl-1,2,3,5,7,7a-hexahydroinden-4-one

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 98.19% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.82% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.71% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.35% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.04% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.31% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.72% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.18% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.67% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.61% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.73% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 85.55% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.11% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.49% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 83.48% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.92% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.75% 91.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.61% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.32% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.20% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.09% 100.00%

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 74000059
LOTUS LTS0079725
wikiData Q105113173