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(2S)-2-[(1R)-1-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic 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 b45d6571-a2ad-4a56-b095-5c44bf71a6d4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name (2S)-2-[(1R)-1-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H66O14/c1-25-12-14-31-41(3,4)16-10-18-43(31,6)29(25)22-57-36(40(53)55-9)28(21-34(47)48)38(51)58-24-42(5)17-11-19-44(7)30(26(2)13-15-32(42)44)23-56-35(39(52)54-8)27(37(49)50)20-33(45)46/h27-32,35-36H,1-2,10-24H2,3-9H3,(H,45,46)(H,47,48)(H,49,50)/t27-,28-,29-,30-,31-,32-,35+,36+,42-,43+,44+/m0/s1
InChI Key ACYBBNUXUYWVJR-ASCWMMEDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H66O14
Molecular Weight 819.00 g/mol
Exact Mass 818.44525677 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 6.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[(1R)-1-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic 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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.39% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.00% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.66% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.77% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.64% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.97% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.82% 98.95%
CHEMBL5028 O14672 ADAM10 89.82% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.15% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.49% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.61% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.64% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.96% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.61% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.16% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.66% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.38% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.67% 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 15729351
LOTUS LTS0127861
wikiData Q104909384