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Nesteretal 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 7a83fc35-a888-45dc-875b-2fc370e4a0a5
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name (1R,2R,3S,5R,6R,8R,10R)-5,6,8,10-tetramethyl-7,9,11-trioxatetracyclo[6.3.0.02,6.03,10]undecane-1,3,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H18O6/c1-7(13)5-11(14)6-8(7,2)16-10(4)12(6,15)18-9(11,3)17-10/h6,13-15H,5H2,1-4H3/t6-,7+,8+,9-,10+,11-,12+/m0/s1
InChI Key MPERTYMTWBNYSB-MEPLYZCMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C12H18O6
Molecular Weight 258.27 g/mol
Exact Mass 258.11033829 g/mol
Topological Polar Surface Area (TPSA) 88.40 Ų
XlogP -1.50
Atomic LogP (AlogP) -0.54
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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(1R,2R,3S,5R,6R,8R,10R)-5,6,8,10-tetramethyl-7,9,11-trioxatetracyclo[6.3.0.02,6.03,10]undecane-1,3,5-triol
(1R,2R,3S,5R,6R,8R,10R)-5,6,8,10-tetramethyl-7,9,11-trioxatetracyclo(6.3.0.02,6.03,10)undecane-1,3,5-triol
RefChem:165537
CHEBI:210122

2D Structure

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2D Structure of Nesteretal A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7772 77.72%
Caco-2 - 0.5439 54.39%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Lysosomes 0.5920 59.20%
OATP2B1 inhibitior - 0.8516 85.16%
OATP1B1 inhibitior + 0.9549 95.49%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9589 95.89%
P-glycoprotein inhibitior - 0.9181 91.81%
P-glycoprotein substrate - 0.8931 89.31%
CYP3A4 substrate - 0.5146 51.46%
CYP2C9 substrate - 0.6083 60.83%
CYP2D6 substrate - 0.8282 82.82%
CYP3A4 inhibition - 0.9131 91.31%
CYP2C9 inhibition - 0.9436 94.36%
CYP2C19 inhibition - 0.9278 92.78%
CYP2D6 inhibition - 0.9453 94.53%
CYP1A2 inhibition - 0.8098 80.98%
CYP2C8 inhibition - 0.8558 85.58%
CYP inhibitory promiscuity - 0.9625 96.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5014 50.14%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.6837 68.37%
Skin irritation - 0.6067 60.67%
Skin corrosion - 0.8127 81.27%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7004 70.04%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8257 82.57%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6480 64.80%
Acute Oral Toxicity (c) III 0.4362 43.62%
Estrogen receptor binding - 0.4865 48.65%
Androgen receptor binding + 0.6079 60.79%
Thyroid receptor binding - 0.5282 52.82%
Glucocorticoid receptor binding - 0.6477 64.77%
Aromatase binding - 0.5000 50.00%
PPAR gamma - 0.6128 61.28%
Honey bee toxicity - 0.9089 90.89%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.5368 53.68%

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 92.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.18% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.24% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.11% 85.14%

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 146683263
LOTUS LTS0273099
wikiData Q105029628