PlantaeDB Logo
Login Sign-up

Oukvsynlcdyheh-uhfffaoysa-

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 aad2ff15-336d-4b4e-af88-a79f8dc3f6af
Taxonomy Organoheterocyclic compounds > Benzopyrans
IUPAC Name 8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H14O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5-7H,4H2,1-3H3
InChI Key OUKVSYNLCDYHEH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C12H14O3
Molecular Weight 206.24 g/mol
Exact Mass 206.094294304 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 0.90
Atomic LogP (AlogP) 2.11
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

Top
InChI=1/C12H14O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5-7H,4H2,1-3H3

2D Structure

Top
2D Structure of Oukvsynlcdyheh-uhfffaoysa-

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8875 88.75%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.5674 56.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9024 90.24%
OATP1B3 inhibitior + 0.9823 98.23%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8370 83.70%
P-glycoprotein inhibitior - 0.9611 96.11%
P-glycoprotein substrate - 0.8664 86.64%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.6761 67.61%
CYP2C9 inhibition - 0.8861 88.61%
CYP2C19 inhibition - 0.5890 58.90%
CYP2D6 inhibition - 0.9032 90.32%
CYP1A2 inhibition + 0.6635 66.35%
CYP2C8 inhibition - 0.8729 87.29%
CYP inhibitory promiscuity - 0.5077 50.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9213 92.13%
Carcinogenicity (trinary) Non-required 0.5568 55.68%
Eye corrosion - 0.9594 95.94%
Eye irritation + 0.7860 78.60%
Skin irritation - 0.5990 59.90%
Skin corrosion - 0.9743 97.43%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3787 37.87%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6565 65.65%
skin sensitisation - 0.6920 69.20%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5724 57.24%
Acute Oral Toxicity (c) III 0.4883 48.83%
Estrogen receptor binding - 0.5546 55.46%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.7186 71.86%
Glucocorticoid receptor binding - 0.7851 78.51%
Aromatase binding - 0.8513 85.13%
PPAR gamma - 0.7354 73.54%
Honey bee toxicity - 0.8965 89.65%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8485 84.85%

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 91.38% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.21% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.19% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.45% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.68% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.64% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.14% 99.23%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.53% 86.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.02% 91.49%

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 21580229
LOTUS LTS0270068
wikiData Q104193747