(3S,4S,6S)-3-[(E)-dodec-10-enoyl]-4,6-dimethyloxan-2-one

Details

• Internal ID: c2d7a8f0-8a0b-4215-8e7e-4b5ef69e660b
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (3S,4S,6S)-3-[(E)-dodec-10-enoyl]-4,6-dimethyloxan-2-one
• InChI: InChI=1S/C19H32O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h4-5,15-16,18H,6-14H2,1-3H3/b5-4+/t15-,16-,18-/m0/s1
• InChI Key: IWYMSCITVORDAJ-QOSFWDOTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₃
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.23514488 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 4.84
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	+	0.6849	68.49%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6566	65.66%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8308	83.08%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6662	66.62%
P-glycoprotein inhibitior	-	0.6289	62.89%
P-glycoprotein substrate	-	0.8025	80.25%
CYP3A4 substrate	+	0.5340	53.40%
CYP2C9 substrate	-	0.6224	62.24%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.7782	77.82%
CYP2C9 inhibition	-	0.9424	94.24%
CYP2C19 inhibition	-	0.8056	80.56%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.7965	79.65%
CYP2C8 inhibition	-	0.9355	93.55%
CYP inhibitory promiscuity	-	0.9568	95.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.7063	70.63%
Eye corrosion	-	0.9154	91.54%
Eye irritation	-	0.7888	78.88%
Skin irritation	+	0.5493	54.93%
Skin corrosion	-	0.9152	91.52%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6920	69.20%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5473	54.73%
skin sensitisation	-	0.8075	80.75%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.8386	83.86%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6545	65.45%
Acute Oral Toxicity (c)	III	0.6751	67.51%
Estrogen receptor binding	+	0.5748	57.48%
Androgen receptor binding	-	0.6105	61.05%
Thyroid receptor binding	+	0.5966	59.66%
Glucocorticoid receptor binding	+	0.7151	71.51%
Aromatase binding	-	0.7394	73.94%
PPAR gamma	+	0.5728	57.28%
Honey bee toxicity	-	0.9183	91.83%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6024	60.24%
Fish aquatic toxicity	+	0.9631	96.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.66%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL1829	O15379	Histone deacetylase 3	85.75%	95.00%
CHEMBL325	Q13547	Histone deacetylase 1	85.28%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.87%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.41%	94.66%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.91%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.58%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.56%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 17752138
• LOTUS: LTS0217297
• wikiData: Q75059154