Vismiaphenone D

Details

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Internal ID 82648498-2532-4d63-8a60-44d6875a992b
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name [2,6-dihydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-(4-hydroxyphenyl)methanone
SMILES (Canonical) CC(=CCC1=C(C(=C(C(=C1OC)CC=C(C)C)O)C(=O)C2=CC=C(C=C2)O)O)C
SMILES (Isomeric) CC(=CCC1=C(C(=C(C(=C1OC)CC=C(C)C)O)C(=O)C2=CC=C(C=C2)O)O)C
InChI InChI=1S/C24H28O5/c1-14(2)6-12-18-22(27)20(21(26)16-8-10-17(25)11-9-16)23(28)19(24(18)29-5)13-7-15(3)4/h6-11,25,27-28H,12-13H2,1-5H3
InChI Key FKLXSDINWGPHEI-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H28O5
Molecular Weight 396.50 g/mol
Exact Mass 396.19367399 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.06
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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CHEMBL463208
SCHEMBL4003423
NSC709862
NSC-709862
[2,6-dihydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-(4-hydroxyphenyl)methanone

2D Structure

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2D Structure of Vismiaphenone D

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 + 0.7035 70.35%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8120 81.20%
OATP2B1 inhibitior - 0.7075 70.75%
OATP1B1 inhibitior + 0.7579 75.79%
OATP1B3 inhibitior + 0.8776 87.76%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7231 72.31%
P-glycoprotein inhibitior + 0.7100 71.00%
P-glycoprotein substrate - 0.7950 79.50%
CYP3A4 substrate - 0.5482 54.82%
CYP2C9 substrate - 0.6023 60.23%
CYP2D6 substrate - 0.7798 77.98%
CYP3A4 inhibition - 0.6712 67.12%
CYP2C9 inhibition + 0.8238 82.38%
CYP2C19 inhibition + 0.9049 90.49%
CYP2D6 inhibition - 0.7020 70.20%
CYP1A2 inhibition + 0.7755 77.55%
CYP2C8 inhibition + 0.6841 68.41%
CYP inhibitory promiscuity + 0.8631 86.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7916 79.16%
Carcinogenicity (trinary) Non-required 0.7686 76.86%
Eye corrosion - 0.9897 98.97%
Eye irritation + 0.6759 67.59%
Skin irritation - 0.8160 81.60%
Skin corrosion - 0.9557 95.57%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5690 56.90%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.6648 66.48%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.6796 67.96%
Acute Oral Toxicity (c) III 0.6824 68.24%
Estrogen receptor binding + 0.9249 92.49%
Androgen receptor binding + 0.7519 75.19%
Thyroid receptor binding + 0.6283 62.83%
Glucocorticoid receptor binding + 0.8414 84.14%
Aromatase binding + 0.6219 62.19%
PPAR gamma + 0.9263 92.63%
Honey bee toxicity - 0.9401 94.01%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 1.0000 100.00%

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 95.79% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.58% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.52% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.08% 96.09%
CHEMBL3194 P02766 Transthyretin 84.88% 90.71%
CHEMBL4208 P20618 Proteasome component C5 84.87% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 83.72% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.77% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.72% 95.50%
CHEMBL2581 P07339 Cathepsin D 81.67% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.15% 97.21%

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 5675
LOTUS LTS0251492
wikiData Q104996685