Heteropeucenin, methyl ether

Details

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Internal ID ca2bc704-7724-4701-a944-634eb43e42a6
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name 5-hydroxy-7-methoxy-2-methyl-8-(3-methylbut-2-enyl)chromen-4-one
SMILES (Canonical) CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)CC=C(C)C
SMILES (Isomeric) CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)CC=C(C)C
InChI InChI=1S/C16H18O4/c1-9(2)5-6-11-14(19-4)8-13(18)15-12(17)7-10(3)20-16(11)15/h5,7-8,18H,6H2,1-4H3
InChI Key KVNRDSLYCOJCRD-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C16H18O4
Molecular Weight 274.31 g/mol
Exact Mass 274.12050905 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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Heteropeucenin 7-methyl ether
26213-95-6
KBio2_003599
Spectrum_000551
SpecPlus_000042
Spectrum2_000345
Spectrum3_000096
Spectrum4_001370
Spectrum5_000020
BSPBio_001652
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Heteropeucenin, methyl ether

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 + 0.8687 86.87%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7308 73.08%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.9413 94.13%
OATP1B3 inhibitior + 0.9524 95.24%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6618 66.18%
P-glycoprotein inhibitior - 0.6955 69.55%
P-glycoprotein substrate - 0.8358 83.58%
CYP3A4 substrate + 0.5200 52.00%
CYP2C9 substrate - 0.5929 59.29%
CYP2D6 substrate - 0.8145 81.45%
CYP3A4 inhibition - 0.7415 74.15%
CYP2C9 inhibition + 0.6877 68.77%
CYP2C19 inhibition + 0.9166 91.66%
CYP2D6 inhibition - 0.6407 64.07%
CYP1A2 inhibition + 0.9053 90.53%
CYP2C8 inhibition - 0.7275 72.75%
CYP inhibitory promiscuity + 0.8736 87.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9613 96.13%
Carcinogenicity (trinary) Non-required 0.6862 68.62%
Eye corrosion - 0.9884 98.84%
Eye irritation + 0.8501 85.01%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9734 97.34%
Ames mutagenesis + 0.5136 51.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7910 79.10%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.5875 58.75%
Acute Oral Toxicity (c) III 0.7318 73.18%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding + 0.6090 60.90%
Thyroid receptor binding + 0.5609 56.09%
Glucocorticoid receptor binding + 0.6511 65.11%
Aromatase binding + 0.7769 77.69%
PPAR gamma + 0.8834 88.34%
Honey bee toxicity - 0.7950 79.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9891 98.91%

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 97.74% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 95.73% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.83% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.75% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.37% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.24% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.53% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.84% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.00% 99.17%
CHEMBL3194 P02766 Transthyretin 86.68% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.59% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.70% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 84.38% 94.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.34% 89.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.25% 85.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.21% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.65% 96.00%

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.
Harrisonia perforata

Cross-Links

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PubChem 4643333
LOTUS LTS0167147
wikiData Q105146630