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Mkn-003B

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 14d8e094-3650-4d0f-908f-4370d7aa89d8
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name 2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H20O3/c1-12(2,14)9-5-3-4-6-10-7-8-11(13)15-10/h7-8,10,14H,3-6,9H2,1-2H3
InChI Key RFEPDQFPTNCOBK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H20O3
Molecular Weight 212.28 g/mol
Exact Mass 212.14124450 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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CHEMBL463727
MKN-003B
SCHEMBL9993662
CHEBI:181477
2-(6-hydroxy-6-methylheptyl)-2H-uran-5-one
NCGC00384951-01!2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one

2D Structure

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2D Structure of Mkn-003B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 + 0.8981 89.81%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7910 79.10%
OATP2B1 inhibitior - 0.8486 84.86%
OATP1B1 inhibitior + 0.8647 86.47%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.9453 94.53%
P-glycoprotein inhibitior - 0.9721 97.21%
P-glycoprotein substrate - 0.8624 86.24%
CYP3A4 substrate - 0.5152 51.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9014 90.14%
CYP3A4 inhibition - 0.8491 84.91%
CYP2C9 inhibition - 0.8486 84.86%
CYP2C19 inhibition - 0.8207 82.07%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.8080 80.80%
CYP2C8 inhibition - 0.9178 91.78%
CYP inhibitory promiscuity - 0.9403 94.03%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9228 92.28%
Carcinogenicity (trinary) Non-required 0.6683 66.83%
Eye corrosion - 0.9392 93.92%
Eye irritation + 0.6471 64.71%
Skin irritation + 0.5064 50.64%
Skin corrosion - 0.9102 91.02%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5277 52.77%
skin sensitisation + 0.5320 53.20%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.5568 55.68%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.5893 58.93%
Acute Oral Toxicity (c) III 0.6830 68.30%
Estrogen receptor binding - 0.8363 83.63%
Androgen receptor binding - 0.8391 83.91%
Thyroid receptor binding + 0.5552 55.52%
Glucocorticoid receptor binding - 0.4948 49.48%
Aromatase binding - 0.8577 85.77%
PPAR gamma - 0.5075 50.75%
Honey bee toxicity - 0.9507 95.07%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.5611 56.11%
Fish aquatic toxicity + 0.9294 92.94%

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 95.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.15% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.84% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.98% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.45% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.15% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.40% 97.09%

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 11042072
LOTUS LTS0139333
wikiData Q77502899