[(E)-1,7-diphenylhept-6-en-3-yl] acetate

Details

• Internal ID: 05d9b35f-ac52-46cd-8151-d746c7bfa570
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: [(E)-1,7-diphenylhept-6-en-3-yl] acetate
• SMILES (Canonical): CC(=O)OC(CCC=CC1=CC=CC=C1)CCC2=CC=CC=C2
• SMILES (Isomeric): CC(=O)OC(CC/C=C/C1=CC=CC=C1)CCC2=CC=CC=C2
• InChI: InChI=1S/C21H24O2/c1-18(22)23-21(17-16-20-12-6-3-7-13-20)15-9-8-14-19-10-4-2-5-11-19/h2-8,10-14,21H,9,15-17H2,1H3/b14-8+
• InChI Key: URJZIVZWAWBZCT-RIYZIHGNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₂
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8871	88.71%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Plasma membrane	0.7624	76.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8832	88.32%
OATP1B3 inhibitior	+	0.9184	91.84%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8259	82.59%
P-glycoprotein inhibitior	+	0.6080	60.80%
P-glycoprotein substrate	-	0.7561	75.61%
CYP3A4 substrate	+	0.5062	50.62%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	-	0.8742	87.42%
CYP2C9 inhibition	-	0.7586	75.86%
CYP2C19 inhibition	-	0.5879	58.79%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	+	0.5847	58.47%
CYP2C8 inhibition	-	0.7946	79.46%
CYP inhibitory promiscuity	+	0.7256	72.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6659	66.59%
Carcinogenicity (trinary)	Non-required	0.5848	58.48%
Eye corrosion	-	0.8632	86.32%
Eye irritation	-	0.7558	75.58%
Skin irritation	-	0.8261	82.61%
Skin corrosion	-	0.9957	99.57%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9327	93.27%
Micronuclear	-	0.9115	91.15%
Hepatotoxicity	-	0.6678	66.78%
skin sensitisation	+	0.4873	48.73%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.7368	73.68%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.7174	71.74%
Acute Oral Toxicity (c)	III	0.6133	61.33%
Estrogen receptor binding	+	0.7917	79.17%
Androgen receptor binding	+	0.6559	65.59%
Thyroid receptor binding	-	0.6793	67.93%
Glucocorticoid receptor binding	-	0.7793	77.93%
Aromatase binding	-	0.5177	51.77%
PPAR gamma	-	0.8415	84.15%
Honey bee toxicity	-	0.7949	79.49%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9901	99.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.91%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.13%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.67%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.96%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	91.92%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.77%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.35%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.24%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.65%	91.11%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.05%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	82.56%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.08%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.00%	95.89%

Plants that contains it

• Curcuma comosa

Cross-Links

• PubChem: 10380587
• LOTUS: LTS0041790
• wikiData: Q105277807