2-(3,7-Dimethylocta-1,6-dien-3-yl)benzoate

Details

• Internal ID: d1210b91-abb9-4284-9985-234d37780302
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2-(3,7-dimethylocta-1,6-dien-3-yl)benzoate
• SMILES (Canonical): CC(=CCCC(C)(C=C)C1=CC=CC=C1C(=O)[O-])C
• SMILES (Isomeric): CC(=CCCC(C)(C=C)C1=CC=CC=C1C(=O)[O-])C
• InChI: InChI=1S/C17H22O2/c1-5-17(4,12-8-9-13(2)3)15-11-7-6-10-14(15)16(18)19/h5-7,9-11H,1,8,12H2,2-4H3,(H,18,19)/p-1
• InChI Key: DAODSZQJYHPURC-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁O₂-
• Molecular Weight: 257.35 g/mol
• Exact Mass: 257.154154908 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.9093	90.93%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6431	64.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	-	0.2412	24.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7133	71.33%
P-glycoprotein inhibitior	-	0.9328	93.28%
P-glycoprotein substrate	-	0.8790	87.90%
CYP3A4 substrate	-	0.5700	57.00%
CYP2C9 substrate	-	0.8169	81.69%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.8669	86.69%
CYP2C9 inhibition	-	0.8454	84.54%
CYP2C19 inhibition	-	0.5746	57.46%
CYP2D6 inhibition	-	0.8295	82.95%
CYP1A2 inhibition	-	0.6255	62.55%
CYP2C8 inhibition	-	0.6194	61.94%
CYP inhibitory promiscuity	-	0.6394	63.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5539	55.39%
Carcinogenicity (trinary)	Non-required	0.6053	60.53%
Eye corrosion	-	0.9582	95.82%
Eye irritation	+	0.6939	69.39%
Skin irritation	+	0.6827	68.27%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5586	55.86%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5657	56.57%
skin sensitisation	+	0.6175	61.75%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6530	65.30%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6099	60.99%
Acute Oral Toxicity (c)	III	0.7439	74.39%
Estrogen receptor binding	-	0.7466	74.66%
Androgen receptor binding	-	0.7695	76.95%
Thyroid receptor binding	-	0.4911	49.11%
Glucocorticoid receptor binding	-	0.6910	69.10%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5870	58.70%
Honey bee toxicity	-	0.9041	90.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.92%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.13%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.32%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.15%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	85.93%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.74%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.56%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.00%	96.09%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	80.72%	80.00%

Plants that contains it

• Artemisia annua
• Citrus limon
• Citrus medica
• Jasminum sambac
• Juglans regia
• Magnolia officinalis
• Thymus vulgaris
• Zanthoxylum simulans

Cross-Links

• PubChem: 22447367
• NPASS: NPC264537