Methyl 4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate

Details

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Internal ID 469b2294-1fb1-46fd-be2d-71328a05e0c4
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > m-Phthalate esters
IUPAC Name methyl 4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate
SMILES (Canonical) CC1C(C2=C(C=CC(=C2C(=O)O1)O)C(=O)OC)O
SMILES (Isomeric) CC1C(C2=C(C=CC(=C2C(=O)O1)O)C(=O)OC)O
InChI InChI=1S/C12H12O6/c1-5-10(14)8-6(11(15)17-2)3-4-7(13)9(8)12(16)18-5/h3-5,10,13-14H,1-2H3
InChI Key OIKSASBCRUAAKC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H12O6
Molecular Weight 252.22 g/mol
Exact Mass 252.06338810 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.77
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9135 91.35%
Caco-2 - 0.7375 73.75%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7201 72.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8903 89.03%
OATP1B3 inhibitior + 0.9580 95.80%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9551 95.51%
P-glycoprotein inhibitior - 0.9271 92.71%
P-glycoprotein substrate - 0.8938 89.38%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.5773 57.73%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.9151 91.51%
CYP2C9 inhibition - 0.7589 75.89%
CYP2C19 inhibition - 0.8710 87.10%
CYP2D6 inhibition - 0.8778 87.78%
CYP1A2 inhibition + 0.6747 67.47%
CYP2C8 inhibition - 0.8231 82.31%
CYP inhibitory promiscuity - 0.7614 76.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6412 64.12%
Eye corrosion - 0.9529 95.29%
Eye irritation + 0.5687 56.87%
Skin irritation - 0.6293 62.93%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7864 78.64%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.5441 54.41%
skin sensitisation - 0.9176 91.76%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5175 51.75%
Acute Oral Toxicity (c) II 0.5187 51.87%
Estrogen receptor binding - 0.5886 58.86%
Androgen receptor binding - 0.5992 59.92%
Thyroid receptor binding - 0.6477 64.77%
Glucocorticoid receptor binding - 0.4648 46.48%
Aromatase binding - 0.8176 81.76%
PPAR gamma - 0.6485 64.85%
Honey bee toxicity - 0.9214 92.14%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8798 87.98%

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 97.61% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 92.43% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.19% 99.23%
CHEMBL2581 P07339 Cathepsin D 87.38% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.75% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.04% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 82.39% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.61% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.06% 99.15%

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.
Panax ginseng

Cross-Links

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PubChem 163064163
LOTUS LTS0206178
wikiData Q105216845