trans-beta-METHYLSTYRENE

Details

• Internal ID: d2a1ceaa-70dc-48b6-86a2-968022c0ca0c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: [(E)-prop-1-enyl]benzene
• InChI: InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
• InChI Key: QROGIFZRVHSFLM-QHHAFSJGSA-N
• Popularity: 805 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀
• Molecular Weight: 118.18 g/mol
• Exact Mass: 118.078250319 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 873-66-5
• benzene, (1E)-1-propenyl-
• (E)-1-Phenylpropene
• trans-Propenyl benzene
• Styrene, beta-methyl-, (E)-
• beta-Methylstyrene, trans-
• A5S9N1785O
• NSC-73958
• DTXSID101026543
• RefChem:1100256
• DTXCID80210822
• 212-848-0
• 1-Phenylpropene
• trans-1-Phenyl-1-propene
• Prop-1-en-1-ylbenzene
• [(E)-prop-1-enyl]benzene
• trans-Propenylbenzene
• 1-Phenyl-1-propene
• trans-1-Propenylbenzene
• 1-Propene, 1-phenyl-
• Propenylbenzene-trans
• trans-1-Phenylpropene
• (E)-Prop-1-en-1-ylbenzene
• trans-|A-Methylstyrene
• Benzene, 1-propenyl-, (E)-
• trans-phenylpropene
• MFCD00009280
• NSC 65591
• .beta.-Methylstyrol
• .beta.-Methylstyrene
• .omega.-Methylstyrene
• 1-Propen-1-ylbenzene
• beta-Methylstyrol
• (E)-beta-Methylstyrene
• (E)-1-Propenylbenzene
• trans-b-Methylstyrene (Stabilized with 3,5-di-tert-butylcatechol)
• HSDB 6504
• BENZENE, PROPENYL-, (E)-
• EINECS 211-287-9
• EINECS 212-848-0
• NSC 73958
• (E)-1-Phenyl-1-propene
• Benzene, propenyl- (VAN)
• BRN 1361672
• BRN 1679279
• a-methylstyrol
• UNII-9367GUB59O
• UNII-A5S9N1785O
• ss-methylstyrene
• benzene-trans-propenyl
• trans-?-Methylstyrene
• Styrene, (E)-
• beta-trans-methylstyrene
• trans- beta -Methylstyrene
• trans-.beta.-Methylstyrene
• SCHEMBL2340
• ((1E)prop-1-enyl)benzene
• beta-Methylstyrene (racemic)
• SCHEMBL28967
• 3-05-00-01185 (Beilstein Handbook Reference)
• 4-05-00-01359 (Beilstein Handbook Reference)
• WLN: 2U1R
• [(E)-prop-1-enyl]-benzene
• 1-Phenyl-1-propene, trans-
• SCHEMBL316807
• SCHEMBL331608
• SCHEMBL782191
• CHEMBL506013
• SCHEMBL5577278
• trans-beta-Methylstyrene, 99%
• (1E)-prop-1-en-1-ylbenzene
• CHEBI:229144
• Styrene, .beta.-methyl-, (E)-
• NSC65591
• NSC73958
• .BETA.-METHYLSTYRENE, TRANS-
• METHYLSTYRENE, TRANS-.BETA.-
• AKOS015840399
• AKOS025311179
• b-Methylstyrene (stabilised with TBC)
• ?-Methylstyrene (stabilized with TBC)
• CS-15941
• FT166057
• SY103907
• SY114112
• TL8004473
• CS-0069845
• M1175
• NS00035545
• ST50411557
• H10852
• 10.14272/QROGIFZRVHSFLM-QHHAFSJGSA-N.1
• F018868
• F554601
• doi:10.14272/QROGIFZRVHSFLM-QHHAFSJGSA-N.1
• Q2020228
• F0001-2173
• InChI=1/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.9384	93.84%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4504	45.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.9703	97.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8777	87.77%
P-glycoprotein inhibitior	-	0.9910	99.10%
P-glycoprotein substrate	-	0.9755	97.55%
CYP3A4 substrate	-	0.8103	81.03%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.7486	74.86%
CYP3A4 inhibition	-	0.9495	94.95%
CYP2C9 inhibition	-	0.9057	90.57%
CYP2C19 inhibition	-	0.9222	92.22%
CYP2D6 inhibition	-	0.9522	95.22%
CYP1A2 inhibition	-	0.6334	63.34%
CYP2C8 inhibition	-	0.8411	84.11%
CYP inhibitory promiscuity	-	0.6718	67.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5564	55.64%
Carcinogenicity (trinary)	Warning	0.5046	50.46%
Eye corrosion	+	0.9971	99.71%
Eye irritation	+	0.9972	99.72%
Skin irritation	+	0.9554	95.54%
Skin corrosion	+	0.5267	52.67%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7161	71.61%
Micronuclear	-	0.9641	96.41%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	+	0.9882	98.82%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.4654	46.54%
Acute Oral Toxicity (c)	III	0.9020	90.20%
Estrogen receptor binding	-	0.9133	91.33%
Androgen receptor binding	-	0.7378	73.78%
Thyroid receptor binding	-	0.8674	86.74%
Glucocorticoid receptor binding	-	0.8474	84.74%
Aromatase binding	-	0.8999	89.99%
PPAR gamma	-	0.9161	91.61%
Honey bee toxicity	-	0.9574	95.74%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.9300	93.00%
Fish aquatic toxicity	+	0.9501	95.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.03%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.93%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	89.07%	92.51%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.08%	94.08%
CHEMBL2581	P07339	Cathepsin D	84.05%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.42%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.78%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	81.51%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	80.60%	94.73%

Plants that contains it

• Citrus × aurantium
• Citrus × aurantium nothof. deliciosa
• Crocus sativus
• Foeniculum vulgare
• Inula helenium
• Liquidambar orientalis
• Saussurea costus
• Xanthium spinosum subsp. spinosum

Cross-Links

• PubChem: 252325
• NPASS: NPC269586