4-(3-Chloro-2-hydroxy-3-methylbutoxy)-9-methoxyfuro[3,2-g]chromen-7-one

Details

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Internal ID bf412909-7318-4432-a383-9c7c47291a15
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 8-methoxypsoralens
IUPAC Name 4-(3-chloro-2-hydroxy-3-methylbutoxy)-9-methoxyfuro[3,2-g]chromen-7-one
SMILES (Canonical) CC(C)(C(COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)O)Cl
SMILES (Isomeric) CC(C)(C(COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)O)Cl
InChI InChI=1S/C17H17ClO6/c1-17(2,18)11(19)8-23-13-9-4-5-12(20)24-15(9)16(21-3)14-10(13)6-7-22-14/h4-7,11,19H,8H2,1-3H3
InChI Key FLTPZMNZFNPZAZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H17ClO6
Molecular Weight 352.80 g/mol
Exact Mass 352.0713660 g/mol
Topological Polar Surface Area (TPSA) 78.10 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.30
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 4-(3-Chloro-2-hydroxy-3-methylbutoxy)-9-methoxyfuro[3,2-g]chromen-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 + 0.5815 58.15%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6386 63.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9386 93.86%
OATP1B3 inhibitior + 0.8309 83.09%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8995 89.95%
P-glycoprotein inhibitior - 0.6149 61.49%
P-glycoprotein substrate - 0.7761 77.61%
CYP3A4 substrate + 0.5191 51.91%
CYP2C9 substrate - 0.6755 67.55%
CYP2D6 substrate - 0.8144 81.44%
CYP3A4 inhibition - 0.8763 87.63%
CYP2C9 inhibition - 0.8390 83.90%
CYP2C19 inhibition - 0.6803 68.03%
CYP2D6 inhibition - 0.7900 79.00%
CYP1A2 inhibition - 0.7635 76.35%
CYP2C8 inhibition - 0.6290 62.90%
CYP inhibitory promiscuity - 0.7643 76.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8038 80.38%
Carcinogenicity (trinary) Non-required 0.4238 42.38%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.8879 88.79%
Skin irritation - 0.7925 79.25%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8438 84.38%
Micronuclear - 0.5967 59.67%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation - 0.7664 76.64%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8556 85.56%
Acute Oral Toxicity (c) III 0.5700 57.00%
Estrogen receptor binding + 0.8426 84.26%
Androgen receptor binding + 0.6442 64.42%
Thyroid receptor binding + 0.6463 64.63%
Glucocorticoid receptor binding + 0.7826 78.26%
Aromatase binding + 0.5627 56.27%
PPAR gamma + 0.8726 87.26%
Honey bee toxicity - 0.8362 83.62%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5853 58.53%
Fish aquatic toxicity + 0.9062 90.62%

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 97.25% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 96.49% 83.82%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.07% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.25% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.42% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.13% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.35% 94.73%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 87.30% 94.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.13% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.86% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.26% 97.25%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.26% 86.92%
CHEMBL2535 P11166 Glucose transporter 82.75% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.51% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.75% 92.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.65% 96.09%

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.
Niphogeton ternata

Cross-Links

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PubChem 11110964
LOTUS LTS0011500
wikiData Q104997490