3-Dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one

Details

• Internal ID: 63accc77-60d3-4ad1-9013-0305056aeef5
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one
• SMILES (Canonical): CC1C(C(C(=O)O1)CCCCCCCCCCC=C)O
• SMILES (Isomeric): CC1C(C(C(=O)O1)CCCCCCCCCCC=C)O
• InChI: InChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,14-16,18H,1,4-13H2,2H3
• InChI Key: HFWGSMHAWMCNPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀O₃
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9552	95.52%
Caco-2	-	0.6211	62.11%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7162	71.62%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6446	64.46%
P-glycoprotein inhibitior	-	0.8873	88.73%
P-glycoprotein substrate	-	0.8844	88.44%
CYP3A4 substrate	-	0.5131	51.31%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8629	86.29%
CYP3A4 inhibition	-	0.8388	83.88%
CYP2C9 inhibition	-	0.8444	84.44%
CYP2C19 inhibition	-	0.7075	70.75%
CYP2D6 inhibition	-	0.9499	94.99%
CYP1A2 inhibition	-	0.7468	74.68%
CYP2C8 inhibition	-	0.9474	94.74%
CYP inhibitory promiscuity	-	0.8781	87.81%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6001	60.01%
Eye corrosion	-	0.8053	80.53%
Eye irritation	-	0.6016	60.16%
Skin irritation	+	0.4927	49.27%
Skin corrosion	-	0.8199	81.99%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4857	48.57%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7382	73.82%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5791	57.91%
Acute Oral Toxicity (c)	III	0.7063	70.63%
Estrogen receptor binding	+	0.5439	54.39%
Androgen receptor binding	-	0.6203	62.03%
Thyroid receptor binding	+	0.5749	57.49%
Glucocorticoid receptor binding	+	0.6027	60.27%
Aromatase binding	-	0.7834	78.34%
PPAR gamma	+	0.6222	62.22%
Honey bee toxicity	-	0.8773	87.73%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5362	53.62%
Fish aquatic toxicity	+	0.9333	93.33%

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	91.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.53%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.28%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.91%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.14%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.46%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.58%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.21%	94.73%

Plants that contains it

• Mezilaurus synandra

Cross-Links

• PubChem: 72756364
• LOTUS: LTS0093094
• wikiData: Q105027583