BE-52211 C

Details

• Internal ID: 2cb22c49-e77e-46c6-84fa-86dfa867f844
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropenes
• IUPAC Name: N-[(2S,6E,8Z)-2-hydroxy-7-methyl-9-[4-methyl-2-[(Z)-prop-1-enyl]phenyl]deca-6,8-dienyl]acetamide
• InChI: InChI=1S/C23H33NO2/c1-6-9-21-15-18(3)12-13-23(21)19(4)14-17(2)10-7-8-11-22(26)16-24-20(5)25/h6,9-10,12-15,22,26H,7-8,11,16H2,1-5H3,(H,24,25)/b9-6-,17-10+,19-14-/t22-/m0/s1
• InChI Key: OZKSAMXSQQCGQT-JMUUTACGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₃NO₂
• Molecular Weight: 355.50 g/mol
• Exact Mass: 355.251129295 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.05
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• CHEMBL472428
• N-[(2S,6E,8Z)-2-hydroxy-7-methyl-9-[4-methyl-2-[(Z)-prop-1-enyl]phenyl]deca-6,8-dienyl]acetamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	-	0.5254	52.54%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8875	88.75%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8748	87.48%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8538	85.38%
P-glycoprotein inhibitior	+	0.6789	67.89%
P-glycoprotein substrate	+	0.5601	56.01%
CYP3A4 substrate	+	0.5537	55.37%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.8132	81.32%
CYP3A4 inhibition	+	0.5465	54.65%
CYP2C9 inhibition	-	0.7251	72.51%
CYP2C19 inhibition	-	0.6448	64.48%
CYP2D6 inhibition	-	0.7385	73.85%
CYP1A2 inhibition	-	0.5561	55.61%
CYP2C8 inhibition	-	0.7482	74.82%
CYP inhibitory promiscuity	-	0.7259	72.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6869	68.69%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9909	99.09%
Skin irritation	-	0.7962	79.62%
Skin corrosion	-	0.9618	96.18%
Ames mutagenesis	-	0.6278	62.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.9331	93.31%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8392	83.92%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5883	58.83%
Acute Oral Toxicity (c)	III	0.6932	69.32%
Estrogen receptor binding	+	0.7711	77.11%
Androgen receptor binding	-	0.6081	60.81%
Thyroid receptor binding	+	0.6836	68.36%
Glucocorticoid receptor binding	+	0.6484	64.84%
Aromatase binding	+	0.7882	78.82%
PPAR gamma	+	0.6624	66.24%
Honey bee toxicity	-	0.9133	91.33%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8558	85.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.01%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	96.20%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.99%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.47%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.78%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.95%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.92%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.96%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.29%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.69%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.34%	96.90%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.79%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.72%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11210471
• LOTUS: LTS0046228
• wikiData: Q75068049