4-[2-[(5-Hydroxy-2-methylcyclohex-2-en-1-yl)-methylamino]ethenyl]phenol

Details

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Internal ID 06a33fa6-1497-42bd-9c0e-b57f620f5de9
Taxonomy Benzenoids > Benzene and substituted derivatives > Styrenes
IUPAC Name 4-[2-[(5-hydroxy-2-methylcyclohex-2-en-1-yl)-methylamino]ethenyl]phenol
SMILES (Canonical) CC1=CCC(CC1N(C)C=CC2=CC=C(C=C2)O)O
SMILES (Isomeric) CC1=CCC(CC1N(C)C=CC2=CC=C(C=C2)O)O
InChI InChI=1S/C16H21NO2/c1-12-3-6-15(19)11-16(12)17(2)10-9-13-4-7-14(18)8-5-13/h3-5,7-10,15-16,18-19H,6,11H2,1-2H3
InChI Key PFNAYQCGWMWAMD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H21NO2
Molecular Weight 259.34 g/mol
Exact Mass 259.157228913 g/mol
Topological Polar Surface Area (TPSA) 43.70 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.76
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[2-[(5-Hydroxy-2-methylcyclohex-2-en-1-yl)-methylamino]ethenyl]phenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 + 0.8341 83.41%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6676 66.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9022 90.22%
OATP1B3 inhibitior + 0.9535 95.35%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5473 54.73%
P-glycoprotein inhibitior - 0.9572 95.72%
P-glycoprotein substrate - 0.7399 73.99%
CYP3A4 substrate + 0.5655 56.55%
CYP2C9 substrate + 0.7818 78.18%
CYP2D6 substrate + 0.4795 47.95%
CYP3A4 inhibition - 0.6423 64.23%
CYP2C9 inhibition - 0.7096 70.96%
CYP2C19 inhibition + 0.5078 50.78%
CYP2D6 inhibition - 0.6448 64.48%
CYP1A2 inhibition + 0.5882 58.82%
CYP2C8 inhibition - 0.6611 66.11%
CYP inhibitory promiscuity + 0.7122 71.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6741 67.41%
Carcinogenicity (trinary) Non-required 0.4544 45.44%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.9302 93.02%
Skin irritation - 0.6919 69.19%
Skin corrosion - 0.8899 88.99%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7578 75.78%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6152 61.52%
skin sensitisation - 0.7091 70.91%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6996 69.96%
Acute Oral Toxicity (c) III 0.6845 68.45%
Estrogen receptor binding + 0.6804 68.04%
Androgen receptor binding + 0.5994 59.94%
Thyroid receptor binding - 0.5354 53.54%
Glucocorticoid receptor binding - 0.6213 62.13%
Aromatase binding + 0.7666 76.66%
PPAR gamma + 0.6430 64.30%
Honey bee toxicity - 0.8565 85.65%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8807 88.07%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.52% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.46% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.29% 96.09%
CHEMBL242 Q92731 Estrogen receptor beta 87.20% 98.35%
CHEMBL2581 P07339 Cathepsin D 86.71% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.50% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.07% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.71% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.04% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.04% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.50% 90.93%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.32% 91.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.92% 93.10%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.80% 89.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.63% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.54% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.41% 99.17%

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.
Cocculus laurifolius

Cross-Links

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PubChem 162940686
LOTUS LTS0236693
wikiData Q105207846