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7-[[4,4,6a,6b,11,11,14b-heptamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-(carboxymethoxy)-8-hydroxy-3-methoxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

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 e9f44a6c-ea96-4541-9856-a12aa8195fd9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 7-[[4,4,6a,6b,11,11,14b-heptamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-(carboxymethoxy)-8-hydroxy-3-methoxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
SMILES (Canonical) CC1(CC2C(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)OC)O)C)C)C)C(C1)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC1(CC2C(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)OC)O)C)C)C)C(C1)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C48H72O20/c1-43(2)17-22-21(23(18-43)38(58)67-39-32(54)31(53)30(52)25(19-49)63-39)11-15-46(6)24(22)9-10-27-45(5)14-13-28(44(3,4)26(45)12-16-47(27,46)7)64-40-33(55)34-35(36(65-40)37(56)57)68-48(61-8,41(59)60)42(66-34)62-20-29(50)51/h9,21-23,25-28,30-36,39-40,42,49,52-55H,10-20H2,1-8H3,(H,50,51)(H,56,57)(H,59,60)
InChI Key AYLUYPJVLVVYOB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72O20
Molecular Weight 969.10 g/mol
Exact Mass 968.46169468 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 3.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[[4,4,6a,6b,11,11,14b-heptamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-(carboxymethoxy)-8-hydroxy-3-methoxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

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 97.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.52% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.45% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.93% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.68% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.15% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.63% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.11% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.99% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.17% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.01% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 84.52% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.52% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.60% 95.89%
CHEMBL5028 O14672 ADAM10 82.93% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.02% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.72% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.52% 92.50%
CHEMBL237 P41145 Kappa opioid receptor 81.11% 98.10%

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 163103441
LOTUS LTS0072291
wikiData Q104403538