(3E)-1,1-dibromo-4,8-dimethylnona-1,3,7-triene

Details

• Internal ID: c2e733c0-d52f-4a3b-a73c-273b2e3f0eda
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (3E)-1,1-dibromo-4,8-dimethylnona-1,3,7-triene
• SMILES (Canonical): CC(=CCCC(=CC=C(Br)Br)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/C=C(Br)Br)/C)C
• InChI: InChI=1S/C11H16Br2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h5,7-8H,4,6H2,1-3H3/b10-7+
• InChI Key: RDCFTXBKRJRPEM-JXMROGBWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆Br₂
• Molecular Weight: 308.05 g/mol
• Exact Mass: 307.95983 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.31
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.8998	89.98%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Nucleus	0.6804	68.04%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9257	92.57%
OATP1B3 inhibitior	+	0.9303	93.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6927	69.27%
P-glycoprotein inhibitior	-	0.9722	97.22%
P-glycoprotein substrate	-	0.9595	95.95%
CYP3A4 substrate	-	0.6378	63.78%
CYP2C9 substrate	-	0.8165	81.65%
CYP2D6 substrate	-	0.7677	76.77%
CYP3A4 inhibition	-	0.9203	92.03%
CYP2C9 inhibition	-	0.8264	82.64%
CYP2C19 inhibition	-	0.8120	81.20%
CYP2D6 inhibition	-	0.9032	90.32%
CYP1A2 inhibition	-	0.7172	71.72%
CYP2C8 inhibition	-	0.9640	96.40%
CYP inhibitory promiscuity	-	0.6957	69.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5247	52.47%
Carcinogenicity (trinary)	Non-required	0.4497	44.97%
Eye corrosion	-	0.5932	59.32%
Eye irritation	-	0.5552	55.52%
Skin irritation	+	0.7265	72.65%
Skin corrosion	-	0.7002	70.02%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4014	40.14%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.8377	83.77%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.6646	66.46%
Acute Oral Toxicity (c)	III	0.8536	85.36%
Estrogen receptor binding	-	0.8891	88.91%
Androgen receptor binding	-	0.8688	86.88%
Thyroid receptor binding	-	0.8186	81.86%
Glucocorticoid receptor binding	-	0.7009	70.09%
Aromatase binding	-	0.6879	68.79%
PPAR gamma	-	0.7429	74.29%
Honey bee toxicity	-	0.9115	91.15%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9827	98.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.80%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.05%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.82%	98.95%

Plants that contains it

• Nicotiana alata

Cross-Links

• PubChem: 11483643
• LOTUS: LTS0004658
• wikiData: Q105234143