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2-[3-[(3,3-Dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 32ec5bd8-3476-4d3f-bbac-1fba3dcbea9d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones
IUPAC Name 2-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)CC4C(O4)(C)C)O)C
SMILES (Isomeric) CC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)CC4C(O4)(C)C)O)C
InChI InChI=1S/C25H28O6/c1-13(2)5-7-16-18(27)11-21-23(24(16)29)19(28)12-20(30-21)14-6-8-17(26)15(9-14)10-22-25(3,4)31-22/h5-6,8-9,11,20,22,26-27,29H,7,10,12H2,1-4H3
InChI Key KCPICSICZDDHFO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H28O6
Molecular Weight 424.50 g/mol
Exact Mass 424.18858861 g/mol
Topological Polar Surface Area (TPSA) 99.50 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.74
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-[(3,3-Dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-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 + 0.9808 98.08%
Caco-2 - 0.6453 64.53%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7024 70.24%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.8847 88.47%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9376 93.76%
P-glycoprotein inhibitior + 0.5955 59.55%
P-glycoprotein substrate - 0.6855 68.55%
CYP3A4 substrate + 0.6177 61.77%
CYP2C9 substrate - 0.7981 79.81%
CYP2D6 substrate - 0.8056 80.56%
CYP3A4 inhibition - 0.6924 69.24%
CYP2C9 inhibition + 0.7207 72.07%
CYP2C19 inhibition + 0.6798 67.98%
CYP2D6 inhibition - 0.8579 85.79%
CYP1A2 inhibition - 0.5132 51.32%
CYP2C8 inhibition + 0.5195 51.95%
CYP inhibitory promiscuity + 0.7736 77.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6175 61.75%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8377 83.77%
Skin irritation - 0.7308 73.08%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3751 37.51%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.7322 73.22%
skin sensitisation - 0.7402 74.02%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4843 48.43%
Acute Oral Toxicity (c) III 0.4434 44.34%
Estrogen receptor binding + 0.8978 89.78%
Androgen receptor binding + 0.7699 76.99%
Thyroid receptor binding + 0.6236 62.36%
Glucocorticoid receptor binding + 0.8422 84.22%
Aromatase binding + 0.7459 74.59%
PPAR gamma + 0.8689 86.89%
Honey bee toxicity - 0.7627 76.27%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9871 98.71%

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 99.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.02% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.33% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.70% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.47% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.82% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.31% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.39% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.22% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.65% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.63% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 87.81% 91.49%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.91% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.91% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.07% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.66% 85.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.91% 92.62%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.79% 92.68%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.07% 80.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.79% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.52% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.38% 83.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.76% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21721839
LOTUS LTS0218958
wikiData Q105138875