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Butyrolactol A

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 5aa0f65f-22b3-4f6f-bc81-5bfe587fea9c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 3,4-dihydroxy-5-[(8E,10E,14Z,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h7-14,18-26,29-35H,5-6,15-17H2,1-4H3/b9-7-,10-8+,13-11+,14-12+
InChI Key YHNIVBVCOOBXOO-FEECMKHQSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O9
Molecular Weight 526.70 g/mol
Exact Mass 526.31418304 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 3.00

Synonyms

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145144-32-7
Butyrolactol-A
DTXSID901336340
2(3H)-Furanone, dihydro-3,4-dihydroxy-5-(1,2,3,4,5-pentahydroxy-6,20,20-trimethyl-8,10,14,16-heneicosatetraenyl)-
3,4-dihydroxy-5-[(8E,10E,14Z,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one
3,4-dihydroxy-5-[(8E,10E,14Z,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethyl-henicosa-8,10,14,16-tetraenyl]tetrahydrofuran-2-one

2D Structure

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2D Structure of Butyrolactol A

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.84% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.02% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 91.87% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.58% 89.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.40% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 89.80% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.29% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.66% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.06% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.45% 96.77%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.05% 90.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.61% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.00% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.81% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.16% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.13% 97.29%

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 6438414
LOTUS LTS0142219
wikiData Q105348516