PlantaeDB Logo
Login Sign-up

Alternatiol

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

Top
Internal ID 59112fa2-7afe-4c4b-9e95-065d975a3e82
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name methyl (3S,3aR)-3,6-dihydroxy-8-methoxy-3a-methyl-2,5-dioxocyclopenta[c]isochromene-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H14O8/c1-15-9(6-11(18)16(15,21)14(20)23-3)8-4-7(22-2)5-10(17)12(8)13(19)24-15/h4-6,17,21H,1-3H3/t15-,16+/m1/s1
InChI Key JRDAVVGGFQXOJL-CVEARBPZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H14O8
Molecular Weight 334.28 g/mol
Exact Mass 334.06886740 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 0.60

Synonyms

Top
methyl (3S,3aR)-3,6-dihydroxy-8-methoxy-3a-methyl-2,5-dioxocyclopenta[c]isochromene-3-carboxylate
methyl (3S,3aR)-3,6-dihydroxy-8-methoxy-3a-methyl-2,5-dioxocyclopenta(c)isochromene-3-carboxylate
Methyl (5S,6R)-5,10-dihydroxy-12-methoxy-6-methyl-4,8-dioxo-7-oxatricyclo(7.4.0.0,)trideca-1(9),2,10,12-tetraene-5-carboxylic acid
Methyl (5S,6R)-5,10-dihydroxy-12-methoxy-6-methyl-4,8-dioxo-7-oxatricyclo[7.4.0.0,]trideca-1(9),2,10,12-tetraene-5-carboxylic acid
RefChem:111548
SCHEMBL29378434
CHEBI:206436

2D Structure

Top
2D Structure of Alternatiol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 99.53% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.77% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL4208 P20618 Proteasome component C5 94.73% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.68% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.64% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.07% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.73% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.72% 94.00%
CHEMBL2535 P11166 Glucose transporter 87.75% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.01% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.79% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 85.03% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.70% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.64% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.06% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.93% 97.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.59% 80.00%

Plants that contains it

Top
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

Top
PubChem 146682681
LOTUS LTS0227608
wikiData Q105133848