Majorynolide

Details

• Internal ID: 694d1e82-6072-4697-9d90-bb8aa8f68d4a
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3E)-3-dodec-11-ynylidene-5-(hydroxymethyl)oxolan-2-one
• InChI: InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(14-18)20-17(15)19/h1,12,16,18H,3-11,13-14H2/b15-12+
• InChI Key: UTOWQAHAPBYCHL-NTCAYCPXSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.36
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• CHEMBL457082
• (3E)-3-dodec-11-ynylidene-5-(hydroxymethyl)oxolan-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	+	0.5545	55.45%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8351	83.51%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9038	90.38%
OATP1B3 inhibitior	+	0.9543	95.43%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.4904	49.04%
P-glycoprotein inhibitior	-	0.8579	85.79%
P-glycoprotein substrate	-	0.9322	93.22%
CYP3A4 substrate	-	0.5267	52.67%
CYP2C9 substrate	-	0.6170	61.70%
CYP2D6 substrate	-	0.8624	86.24%
CYP3A4 inhibition	-	0.9247	92.47%
CYP2C9 inhibition	-	0.8635	86.35%
CYP2C19 inhibition	-	0.7778	77.78%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.7355	73.55%
CYP2C8 inhibition	-	0.8815	88.15%
CYP inhibitory promiscuity	-	0.8441	84.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6497	64.97%
Eye corrosion	-	0.8364	83.64%
Eye irritation	-	0.7083	70.83%
Skin irritation	-	0.6998	69.98%
Skin corrosion	-	0.8486	84.86%
Ames mutagenesis	-	0.6807	68.07%
Human Ether-a-go-go-Related Gene inhibition	+	0.7743	77.43%
Micronuclear	-	0.8741	87.41%
Hepatotoxicity	-	0.6038	60.38%
skin sensitisation	-	0.8113	81.13%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6773	67.73%
Acute Oral Toxicity (c)	III	0.5720	57.20%
Estrogen receptor binding	-	0.6420	64.20%
Androgen receptor binding	-	0.7450	74.50%
Thyroid receptor binding	+	0.6032	60.32%
Glucocorticoid receptor binding	+	0.5685	56.85%
Aromatase binding	-	0.7041	70.41%
PPAR gamma	+	0.5813	58.13%
Honey bee toxicity	-	0.8155	81.55%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5067	50.67%
Fish aquatic toxicity	+	0.6881	68.81%

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	95.41%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	88.42%	89.63%
CHEMBL2581	P07339	Cathepsin D	88.23%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.16%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.81%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	85.95%	98.03%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.89%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	82.52%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.32%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	81.57%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.54%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.48%	99.23%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.84%	92.95%
CHEMBL1951	P21397	Monoamine oxidase A	80.39%	91.49%

Plants that contains it

• Persea major

Cross-Links

• PubChem: 6504995
• LOTUS: LTS0012913
• wikiData: Q105278951