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Mycinose

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 b18e6036-a8ba-487d-aa21-be30262aca82
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
IUPAC Name (2R,3R,4R,5R)-4,5-dihydroxy-2,3-dimethoxyhexanal
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3/t5-,6+,7-,8+/m1/s1
InChI Key QGQQTJFIYNGSEU-CWKFCGSDSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C8H16O5
Molecular Weight 192.21 g/mol
Exact Mass 192.09977361 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.04
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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6-deoxy-2,3-di-O-methyl-D-allose
6-Deoxy-2,3-di-O-methyl-D-allo-hexose
aldehydo-mycinose
(2R,3R,4R,5R)-4,5-dihydroxy-2,3-dimethoxyhexanal
SCHEMBL7154707
CHEBI:29568
Q27110151

2D Structure

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2D Structure of Mycinose

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8798 87.98%
Caco-2 - 0.6682 66.82%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7818 78.18%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8916 89.16%
OATP1B3 inhibitior + 0.9554 95.54%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9528 95.28%
P-glycoprotein inhibitior - 0.9542 95.42%
P-glycoprotein substrate - 0.9647 96.47%
CYP3A4 substrate - 0.6267 62.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7997 79.97%
CYP3A4 inhibition - 0.9219 92.19%
CYP2C9 inhibition - 0.9308 93.08%
CYP2C19 inhibition - 0.9269 92.69%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.9340 93.40%
CYP2C8 inhibition - 0.9779 97.79%
CYP inhibitory promiscuity - 0.9444 94.44%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5223 52.23%
Carcinogenicity (trinary) Non-required 0.7080 70.80%
Eye corrosion - 0.6017 60.17%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.7324 73.24%
Skin corrosion - 0.9198 91.98%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7074 70.74%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5333 53.33%
skin sensitisation - 0.8197 81.97%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.6933 69.33%
Acute Oral Toxicity (c) III 0.5726 57.26%
Estrogen receptor binding - 0.7850 78.50%
Androgen receptor binding - 0.9021 90.21%
Thyroid receptor binding - 0.6027 60.27%
Glucocorticoid receptor binding - 0.7742 77.42%
Aromatase binding - 0.8384 83.84%
PPAR gamma - 0.8225 82.25%
Honey bee toxicity + 0.5818 58.18%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.8200 82.00%
Fish aquatic toxicity - 0.8339 83.39%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.89% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.16% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.52% 85.14%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.01% 90.24%
CHEMBL4208 P20618 Proteasome component C5 81.57% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.29% 94.45%

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 5460589
LOTUS LTS0125672
wikiData Q27110151