3-Hexadec-7-enyl-4,5-dihydroxyoxolan-2-one

Details

• Internal ID: c0aa8cb5-af51-4047-b33c-ffcb7d809744
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-hexadec-7-enyl-4,5-dihydroxyoxolan-2-one
• InChI: InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(23)24-19(17)22/h9-10,17-18,20-21,23H,2-8,11-16H2,1H3
• InChI Key: VDUIQHBYJYLMJO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₄
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.26135963 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 4.49
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9041	90.41%
Caco-2	+	0.5306	53.06%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6569	65.69%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.8207	82.07%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6177	61.77%
P-glycoprotein inhibitior	-	0.6718	67.18%
P-glycoprotein substrate	-	0.8630	86.30%
CYP3A4 substrate	-	0.5258	52.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	-	0.7087	70.87%
CYP2C9 inhibition	-	0.7831	78.31%
CYP2C19 inhibition	-	0.5692	56.92%
CYP2D6 inhibition	-	0.8856	88.56%
CYP1A2 inhibition	-	0.5840	58.40%
CYP2C8 inhibition	-	0.8956	89.56%
CYP inhibitory promiscuity	-	0.8570	85.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6470	64.70%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.6174	61.74%
Skin irritation	+	0.5378	53.78%
Skin corrosion	-	0.8774	87.74%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3789	37.89%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6924	69.24%
skin sensitisation	-	0.7803	78.03%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5853	58.53%
Acute Oral Toxicity (c)	III	0.5778	57.78%
Estrogen receptor binding	+	0.5871	58.71%
Androgen receptor binding	-	0.5518	55.18%
Thyroid receptor binding	-	0.4870	48.70%
Glucocorticoid receptor binding	-	0.6073	60.73%
Aromatase binding	-	0.8614	86.14%
PPAR gamma	+	0.6895	68.95%
Honey bee toxicity	-	0.9704	97.04%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.8275	82.75%
Fish aquatic toxicity	+	0.9879	98.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.51%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.39%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.90%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.34%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.05%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.94%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.58%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.37%	89.34%
CHEMBL1781	P11387	DNA topoisomerase I	83.84%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.55%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.99%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.26%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.67%	90.08%

Plants that contains it

• Zygogynum acsmithii

Cross-Links

• PubChem: 163038542
• LOTUS: LTS0208572
• wikiData: Q105284387