4-Hydroxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

Details

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Internal ID ee62f9a8-48b7-4814-b294-83f51cf7abcb
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 5-hydroxypsoralens
IUPAC Name 4-hydroxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
SMILES (Canonical) CC(=CCOC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C
SMILES (Isomeric) CC(=CCOC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C
InChI InChI=1S/C16H14O5/c1-9(2)5-7-20-16-14-11(6-8-19-14)13(18)10-3-4-12(17)21-15(10)16/h3-6,8,18H,7H2,1-2H3
InChI Key JVSZRLLMMKOISF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H14O5
Molecular Weight 286.28 g/mol
Exact Mass 286.08412354 g/mol
Topological Polar Surface Area (TPSA) 68.90 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.59
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Hydroxy-9-(3-methylbut-2-enoxy)furo[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 + 0.9909 99.09%
Caco-2 + 0.7942 79.42%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.8095 80.95%
OATP2B1 inhibitior - 0.5923 59.23%
OATP1B1 inhibitior + 0.8909 89.09%
OATP1B3 inhibitior + 0.7903 79.03%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6847 68.47%
P-glycoprotein inhibitior - 0.5114 51.14%
P-glycoprotein substrate - 0.8425 84.25%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.6607 66.07%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition + 0.6340 63.40%
CYP2C9 inhibition + 0.6955 69.55%
CYP2C19 inhibition + 0.8097 80.97%
CYP2D6 inhibition + 0.6086 60.86%
CYP1A2 inhibition + 0.7383 73.83%
CYP2C8 inhibition + 0.4690 46.90%
CYP inhibitory promiscuity + 0.8264 82.64%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5749 57.49%
Eye corrosion - 0.9827 98.27%
Eye irritation + 0.6982 69.82%
Skin irritation - 0.7291 72.91%
Skin corrosion - 0.9611 96.11%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4560 45.60%
Micronuclear - 0.5126 51.26%
Hepatotoxicity + 0.8375 83.75%
skin sensitisation - 0.6365 63.65%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7786 77.86%
Acute Oral Toxicity (c) III 0.5708 57.08%
Estrogen receptor binding + 0.7350 73.50%
Androgen receptor binding + 0.7410 74.10%
Thyroid receptor binding + 0.6190 61.90%
Glucocorticoid receptor binding + 0.8418 84.18%
Aromatase binding + 0.7000 70.00%
PPAR gamma + 0.8355 83.55%
Honey bee toxicity - 0.8907 89.07%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6306 63.06%
Fish aquatic toxicity + 0.9895 98.95%

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 98.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.52% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.20% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 93.46% 91.49%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.81% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 91.81% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.12% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.18% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.16% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.80% 95.56%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 85.44% 94.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.32% 99.23%

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 163050136
LOTUS LTS0157456
wikiData Q105135936