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Squalestatin W1

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 6d6cab24-328b-430a-93a8-59e8ef995140
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-6-methyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H46O15/c1-6-18(2)12-13-23(36)17-24(37)47-27-26(38)32(48-28(29(39)40)33(45,30(41)42)34(27,49-32)31(43)44)15-14-19(3)25(46-21(5)35)20(4)16-22-10-8-7-9-11-22/h7-11,18,20,23,25-28,36,38,45H,3,6,12-17H2,1-2,4-5H3,(H,39,40)(H,41,42)(H,43,44)/t18?,20-,23?,25-,26-,27-,28-,32+,33-,34+/m1/s1
InChI Key VBEUCAGQDLFDCH-MQEUEZNXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H46O15
Molecular Weight 694.70 g/mol
Exact Mass 694.28367076 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP 3.30

Synonyms

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(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-6-methyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-(Acetyloxy)-5-benzyl-3-methylidenehexyl)-4,7-dihydroxy-6-((3-hydroxy-6-methyloctanoyl)oxy)-2,8-dioxabicyclo(3.2.1)octane-3,4,5-tricarboxylate
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(3-hydroxy-6-methyloctanoyl)oxy-2,8-dioxabicyclo(3.2.1)octane-3,4,5-tricarboxylic acid
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(Acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
RefChem:185158
CHEBI:226536

2D Structure

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2D Structure of Squalestatin W1

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
CHEMBL2581 P07339 Cathepsin D 98.94% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.88% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.87% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 94.55% 94.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.26% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.36% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.44% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.59% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.41% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.01% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.71% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.69% 97.14%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.18% 94.97%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.58% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 80.70% 94.73%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.65% 94.23%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.42% 82.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.25% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.13% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 80.06% 91.19%

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 139587909
LOTUS LTS0135472
wikiData Q105283206