2-Phenyl-hex-5-en-3-ol

Details

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Internal ID f6c1eb8a-1c9c-4b9e-b23a-01c494e996f8
Taxonomy Benzenoids > Benzene and substituted derivatives
IUPAC Name 2-phenylhex-5-en-3-ol
SMILES (Canonical) CC(C1=CC=CC=C1)C(CC=C)O
SMILES (Isomeric) CC(C1=CC=CC=C1)C(CC=C)O
InChI InChI=1S/C12H16O/c1-3-7-12(13)10(2)11-8-5-4-6-9-11/h3-6,8-10,12-13H,1,7H2,2H3
InChI Key GARLJACXJADDSW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C12H16O
Molecular Weight 176.25 g/mol
Exact Mass 176.120115130 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.73
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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2-Phenyl-hex-5-en-3-ol
2-Phenyl-5-hexen-3-ol #
GARLJACXJADDSW-UHFFFAOYSA-N
AKOS018292100

2D Structure

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2D Structure of 2-Phenyl-hex-5-en-3-ol

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 + 0.8894 88.94%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.4140 41.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9340 93.40%
OATP1B3 inhibitior + 0.9580 95.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9203 92.03%
P-glycoprotein inhibitior - 0.9856 98.56%
P-glycoprotein substrate - 0.9703 97.03%
CYP3A4 substrate - 0.7662 76.62%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate + 0.3837 38.37%
CYP3A4 inhibition - 0.8228 82.28%
CYP2C9 inhibition - 0.9046 90.46%
CYP2C19 inhibition - 0.5345 53.45%
CYP2D6 inhibition - 0.9023 90.23%
CYP1A2 inhibition + 0.5669 56.69%
CYP2C8 inhibition - 0.9779 97.79%
CYP inhibitory promiscuity - 0.8033 80.33%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5175 51.75%
Carcinogenicity (trinary) Non-required 0.7456 74.56%
Eye corrosion + 0.6192 61.92%
Eye irritation + 0.7340 73.40%
Skin irritation + 0.8688 86.88%
Skin corrosion + 0.5619 56.19%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6083 60.83%
Micronuclear - 0.9415 94.15%
Hepatotoxicity + 0.7051 70.51%
skin sensitisation + 0.9414 94.14%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity - 0.8207 82.07%
Acute Oral Toxicity (c) III 0.7041 70.41%
Estrogen receptor binding - 0.9025 90.25%
Androgen receptor binding - 0.8274 82.74%
Thyroid receptor binding - 0.7214 72.14%
Glucocorticoid receptor binding - 0.8526 85.26%
Aromatase binding - 0.8459 84.59%
PPAR gamma - 0.6708 67.08%
Honey bee toxicity - 0.9356 93.56%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8386 83.86%

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
CHEMBL2581 P07339 Cathepsin D 95.85% 98.95%
CHEMBL240 Q12809 HERG 92.34% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.36% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.03% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 88.75% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 88.53% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.06% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.97% 94.08%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.42% 90.24%
CHEMBL4208 P20618 Proteasome component C5 85.12% 90.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 85.01% 93.81%
CHEMBL3401 O75469 Pregnane X receptor 82.57% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.81% 86.33%

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.
Humulus lupulus

Cross-Links

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PubChem 571676
NPASS NPC188056