Bohlmann K3505

Details

• Internal ID: fdffb903-72b9-4014-99b4-9c35b1350cd3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate
• InChI: InChI=1S/C19H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3,8-11,16-17H,1,4-7,18H2,2H3/b9-8+,11-10+,17-16+
• InChI Key: SSVVJPYTBYRAMR-LXIBMNCBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₂
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• NSC302302
• 5059-56-3
• NSC-302302

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	-	0.5176	51.76%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5529	55.29%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5355	53.55%
P-glycoprotein inhibitior	-	0.7856	78.56%
P-glycoprotein substrate	-	0.8730	87.30%
CYP3A4 substrate	+	0.5619	56.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.8756	87.56%
CYP2C9 inhibition	-	0.8536	85.36%
CYP2C19 inhibition	-	0.8292	82.92%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	+	0.5215	52.15%
CYP2C8 inhibition	-	0.7634	76.34%
CYP inhibitory promiscuity	-	0.7252	72.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.5862	58.62%
Eye corrosion	+	0.9815	98.15%
Eye irritation	-	0.8068	80.68%
Skin irritation	+	0.8869	88.69%
Skin corrosion	-	0.8615	86.15%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6944	69.44%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.8423	84.23%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.8102	81.02%
Acute Oral Toxicity (c)	III	0.5100	51.00%
Estrogen receptor binding	+	0.8054	80.54%
Androgen receptor binding	-	0.5500	55.00%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5628	56.28%
Aromatase binding	+	0.5866	58.66%
PPAR gamma	+	0.6956	69.56%
Honey bee toxicity	-	0.7855	78.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9666	96.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.09%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.81%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.02%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.83%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.27%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.46%	86.33%

Plants that contains it

• Coreopsis venusta

Cross-Links

• PubChem: 5458643
• LOTUS: LTS0077220
• wikiData: Q105259990