2-Methoxy-3-(3-methylbut-2-enyl)-5-phenylphenol

Details

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Internal ID d3cc3f7f-58d8-4b47-84ba-710a7fdf98c2
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
IUPAC Name 2-methoxy-3-(3-methylbut-2-enyl)-5-phenylphenol
SMILES (Canonical) CC(=CCC1=C(C(=CC(=C1)C2=CC=CC=C2)O)OC)C
SMILES (Isomeric) CC(=CCC1=C(C(=CC(=C1)C2=CC=CC=C2)O)OC)C
InChI InChI=1S/C18H20O2/c1-13(2)9-10-15-11-16(12-17(19)18(15)20-3)14-7-5-4-6-8-14/h4-9,11-12,19H,10H2,1-3H3
InChI Key BPYROWNEDJMLOJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H20O2
Molecular Weight 268.30 g/mol
Exact Mass 268.146329876 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.58
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Methoxy-3-(3-methylbut-2-enyl)-5-phenylphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 + 0.9858 98.58%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7997 79.97%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.9270 92.70%
OATP1B3 inhibitior + 0.9203 92.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6906 69.06%
P-glycoprotein inhibitior - 0.7534 75.34%
P-glycoprotein substrate - 0.9299 92.99%
CYP3A4 substrate - 0.6075 60.75%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate + 0.4334 43.34%
CYP3A4 inhibition - 0.7110 71.10%
CYP2C9 inhibition + 0.6003 60.03%
CYP2C19 inhibition + 0.8940 89.40%
CYP2D6 inhibition - 0.6955 69.55%
CYP1A2 inhibition + 0.5933 59.33%
CYP2C8 inhibition + 0.5101 51.01%
CYP inhibitory promiscuity + 0.9325 93.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7799 77.99%
Carcinogenicity (trinary) Non-required 0.5881 58.81%
Eye corrosion - 0.9904 99.04%
Eye irritation + 0.5746 57.46%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8931 89.31%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.6526 65.26%
skin sensitisation - 0.5730 57.30%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.6451 64.51%
Acute Oral Toxicity (c) III 0.8315 83.15%
Estrogen receptor binding + 0.7551 75.51%
Androgen receptor binding - 0.5129 51.29%
Thyroid receptor binding + 0.6152 61.52%
Glucocorticoid receptor binding + 0.5396 53.96%
Aromatase binding + 0.6660 66.60%
PPAR gamma + 0.7397 73.97%
Honey bee toxicity - 0.9071 90.71%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9940 99.40%

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 99.09% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.32% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.76% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.39% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.73% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.40% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.28% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.89% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.85% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.61% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.53% 94.62%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.81% 92.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.69% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.06% 93.99%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.87% 91.71%

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.
Cajanus trinervius

Cross-Links

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PubChem 101324778
LOTUS LTS0057997
wikiData Q104944220