5-Hydroxy-7-(3-methylbut-2-enoxy)-3-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one

Details

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Internal ID 64d17605-bdf4-45e9-a38b-f31413dd60de
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
IUPAC Name 5-hydroxy-7-(3-methylbut-2-enoxy)-3-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
SMILES (Canonical) CC(=CCOC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OCC=C(C)C)C
SMILES (Isomeric) CC(=CCOC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OCC=C(C)C)C
InChI InChI=1S/C25H26O5/c1-16(2)9-11-28-19-7-5-18(6-8-19)21-15-30-23-14-20(29-12-10-17(3)4)13-22(26)24(23)25(21)27/h5-10,13-15,26H,11-12H2,1-4H3
InChI Key QKBHQLLFELAADR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H26O5
Molecular Weight 406.50 g/mol
Exact Mass 406.17802393 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.86
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Hydroxy-7-(3-methylbut-2-enoxy)-3-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9942 99.42%
Caco-2 + 0.6390 63.90%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8521 85.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9530 95.30%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9680 96.80%
P-glycoprotein inhibitior + 0.8781 87.81%
P-glycoprotein substrate - 0.8999 89.99%
CYP3A4 substrate + 0.5958 59.58%
CYP2C9 substrate - 0.6279 62.79%
CYP2D6 substrate - 0.8428 84.28%
CYP3A4 inhibition - 0.8237 82.37%
CYP2C9 inhibition + 0.8082 80.82%
CYP2C19 inhibition + 0.9563 95.63%
CYP2D6 inhibition - 0.8488 84.88%
CYP1A2 inhibition + 0.9189 91.89%
CYP2C8 inhibition + 0.6548 65.48%
CYP inhibitory promiscuity + 0.9005 90.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9413 94.13%
Carcinogenicity (trinary) Non-required 0.7304 73.04%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.6568 65.68%
Skin irritation - 0.8050 80.50%
Skin corrosion - 0.9721 97.21%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4164 41.64%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5658 56.58%
skin sensitisation - 0.7675 76.75%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.6468 64.68%
Acute Oral Toxicity (c) III 0.7186 71.86%
Estrogen receptor binding + 0.8995 89.95%
Androgen receptor binding + 0.9192 91.92%
Thyroid receptor binding + 0.7014 70.14%
Glucocorticoid receptor binding + 0.8354 83.54%
Aromatase binding + 0.7814 78.14%
PPAR gamma + 0.8929 89.29%
Honey bee toxicity - 0.8720 87.20%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9936 99.36%

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 98.08% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.35% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.82% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.37% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.18% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.97% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.84% 89.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 90.15% 96.12%
CHEMBL4208 P20618 Proteasome component C5 89.88% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 89.72% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.97% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.44% 86.92%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.86% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.80% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.17% 97.53%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.05% 93.65%
CHEMBL1937 Q92769 Histone deacetylase 2 81.31% 94.75%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.83% 95.78%

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.
Millettia brandisiana

Cross-Links

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PubChem 101855821
LOTUS LTS0199274
wikiData Q105223007