4'-Methylpinosylvin

Details

• Internal ID: ae75604e-0f6c-4ae8-ac9d-d83bf5e46666
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2-methyl-5-[(E)-2-phenylethenyl]benzene-1,3-diol
• SMILES (Canonical): CC1=C(C=C(C=C1O)C=CC2=CC=CC=C2)O
• SMILES (Isomeric): CC1=C(C=C(C=C1O)/C=C/C2=CC=CC=C2)O
• InChI: InChI=1S/C15H14O2/c1-11-14(16)9-13(10-15(11)17)8-7-12-5-3-2-4-6-12/h2-10,16-17H,1H3/b8-7+
• InChI Key: OCNRSGCLTQHHRD-BQYQJAHWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₂
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Compound NP-003672
• CHEMBL463252
• SCHEMBL5960441
• SCHEMBL5960445
• AKOS040739862

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.8256	82.56%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7304	73.04%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9237	92.37%
OATP1B3 inhibitior	+	0.9727	97.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	+	0.5514	55.14%
P-glycoprotein inhibitior	-	0.8703	87.03%
P-glycoprotein substrate	-	0.9890	98.90%
CYP3A4 substrate	-	0.7405	74.05%
CYP2C9 substrate	+	0.6036	60.36%
CYP2D6 substrate	-	0.7215	72.15%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.9030	90.30%
CYP2C19 inhibition	+	0.8860	88.60%
CYP2D6 inhibition	-	0.8899	88.99%
CYP1A2 inhibition	+	0.9614	96.14%
CYP2C8 inhibition	-	0.6967	69.67%
CYP inhibitory promiscuity	+	0.9290	92.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6950	69.50%
Carcinogenicity (trinary)	Non-required	0.6306	63.06%
Eye corrosion	-	0.8803	88.03%
Eye irritation	+	0.9759	97.59%
Skin irritation	+	0.5493	54.93%
Skin corrosion	+	0.9609	96.09%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5843	58.43%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.6245	62.45%
skin sensitisation	+	0.9600	96.00%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7313	73.13%
Acute Oral Toxicity (c)	III	0.5080	50.80%
Estrogen receptor binding	+	0.9206	92.06%
Androgen receptor binding	+	0.8814	88.14%
Thyroid receptor binding	+	0.8187	81.87%
Glucocorticoid receptor binding	+	0.7417	74.17%
Aromatase binding	+	0.8290	82.90%
PPAR gamma	+	0.8912	89.12%
Honey bee toxicity	-	0.9787	97.87%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9758	97.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.05%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.45%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.42%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.70%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.64%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	88.64%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.61%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.20%	94.62%
CHEMBL3194	P02766	Transthyretin	83.08%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.95%	91.71%

Plants that contains it

• Stemona collinsae
• Stemona pierrei

Cross-Links

• PubChem: 44566996
• LOTUS: LTS0124368
• wikiData: Q105189471