(6,7-dimethoxy-1H-isochromen-3-yl)-(2-hydroxy-4-methoxyphenyl)methanone

Details

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Internal ID acc3ad6b-e6d0-4ab1-b7ba-9620f2527a9a
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name (6,7-dimethoxy-1H-isochromen-3-yl)-(2-hydroxy-4-methoxyphenyl)methanone
SMILES (Canonical) COC1=CC(=C(C=C1)C(=O)C2=CC3=CC(=C(C=C3CO2)OC)OC)O
SMILES (Isomeric) COC1=CC(=C(C=C1)C(=O)C2=CC3=CC(=C(C=C3CO2)OC)OC)O
InChI InChI=1S/C19H18O6/c1-22-13-4-5-14(15(20)9-13)19(21)18-7-11-6-16(23-2)17(24-3)8-12(11)10-25-18/h4-9,20H,10H2,1-3H3
InChI Key QPHPZUZXUDCPEI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H18O6
Molecular Weight 342.30 g/mol
Exact Mass 342.11033829 g/mol
Topological Polar Surface Area (TPSA) 74.20 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.17
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6,7-dimethoxy-1H-isochromen-3-yl)-(2-hydroxy-4-methoxyphenyl)methanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9875 98.75%
Caco-2 + 0.9296 92.96%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7134 71.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9464 94.64%
OATP1B3 inhibitior + 0.9790 97.90%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.6481 64.81%
P-glycoprotein inhibitior + 0.6148 61.48%
P-glycoprotein substrate - 0.7372 73.72%
CYP3A4 substrate + 0.5434 54.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8135 81.35%
CYP3A4 inhibition + 0.6432 64.32%
CYP2C9 inhibition - 0.8432 84.32%
CYP2C19 inhibition + 0.8104 81.04%
CYP2D6 inhibition - 0.7966 79.66%
CYP1A2 inhibition + 0.9136 91.36%
CYP2C8 inhibition - 0.6309 63.09%
CYP inhibitory promiscuity + 0.7606 76.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6755 67.55%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.5829 58.29%
Skin irritation - 0.7408 74.08%
Skin corrosion - 0.9828 98.28%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6695 66.95%
Micronuclear + 0.7659 76.59%
Hepatotoxicity - 0.5685 56.85%
skin sensitisation - 0.8158 81.58%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.6309 63.09%
Acute Oral Toxicity (c) II 0.5397 53.97%
Estrogen receptor binding + 0.9210 92.10%
Androgen receptor binding + 0.7176 71.76%
Thyroid receptor binding + 0.7069 70.69%
Glucocorticoid receptor binding + 0.7606 76.06%
Aromatase binding + 0.6111 61.11%
PPAR gamma + 0.8828 88.28%
Honey bee toxicity - 0.8771 87.71%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6949 69.49%
Fish aquatic toxicity + 0.9468 94.68%

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 97.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.19% 95.56%
CHEMBL2535 P11166 Glucose transporter 92.94% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.91% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.02% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.27% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.47% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.32% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.25% 92.94%
CHEMBL2581 P07339 Cathepsin D 86.74% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.73% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.34% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.41% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.86% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.56% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.49% 93.99%

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.
Goniorrhachis marginata

Cross-Links

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PubChem 15555866
LOTUS LTS0176546
wikiData Q104196059