Vismiaphenone F

Details

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Internal ID edc173a5-47c2-4a3f-b8a5-f73663b12dc7
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name [7-hydroxy-5-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-(4-hydroxyphenyl)methanone
SMILES (Canonical) CC(=CCC1=C(C(=C(C2=C1OC(C=C2)(C)C)OC)C(=O)C3=CC=C(C=C3)O)O)C
SMILES (Isomeric) CC(=CCC1=C(C(=C(C2=C1OC(C=C2)(C)C)OC)C(=O)C3=CC=C(C=C3)O)O)C
InChI InChI=1S/C24H26O5/c1-14(2)6-11-17-21(27)19(20(26)15-7-9-16(25)10-8-15)23(28-5)18-12-13-24(3,4)29-22(17)18/h6-10,12-13,25,27H,11H2,1-5H3
InChI Key DFBSAOVRYPVDJO-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H26O5
Molecular Weight 394.50 g/mol
Exact Mass 394.17802393 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.03
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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NSC709864
NSC-709864
[7-hydroxy-5-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-(4-hydroxyphenyl)methanone

2D Structure

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2D Structure of Vismiaphenone F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 + 0.7447 74.47%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7547 75.47%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior - 0.3349 33.49%
OATP1B3 inhibitior + 0.8776 87.76%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9034 90.34%
P-glycoprotein inhibitior + 0.7145 71.45%
P-glycoprotein substrate - 0.5802 58.02%
CYP3A4 substrate + 0.6092 60.92%
CYP2C9 substrate - 0.8010 80.10%
CYP2D6 substrate - 0.7847 78.47%
CYP3A4 inhibition - 0.8199 81.99%
CYP2C9 inhibition + 0.7702 77.02%
CYP2C19 inhibition + 0.9229 92.29%
CYP2D6 inhibition - 0.6803 68.03%
CYP1A2 inhibition + 0.8293 82.93%
CYP2C8 inhibition + 0.8062 80.62%
CYP inhibitory promiscuity + 0.8501 85.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9513 95.13%
Carcinogenicity (trinary) Non-required 0.6921 69.21%
Eye corrosion - 0.9892 98.92%
Eye irritation + 0.6068 60.68%
Skin irritation - 0.7652 76.52%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7495 74.95%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.7722 77.22%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.5647 56.47%
Acute Oral Toxicity (c) III 0.7133 71.33%
Estrogen receptor binding + 0.9431 94.31%
Androgen receptor binding + 0.7526 75.26%
Thyroid receptor binding + 0.7716 77.16%
Glucocorticoid receptor binding + 0.8673 86.73%
Aromatase binding + 0.7279 72.79%
PPAR gamma + 0.8626 86.26%
Honey bee toxicity - 0.8499 84.99%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9904 99.04%

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 99.25% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.49% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.19% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.72% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.78% 96.09%
CHEMBL4208 P20618 Proteasome component C5 88.43% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 85.25% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 84.66% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.89% 91.19%
CHEMBL2535 P11166 Glucose transporter 83.65% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.57% 91.07%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.52% 93.10%
CHEMBL1255126 O15151 Protein Mdm4 81.82% 90.20%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.69% 89.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.39% 94.97%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.03% 95.50%

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.
Vismia cayennensis

Cross-Links

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PubChem 474316
LOTUS LTS0225792
wikiData Q104977721