Cananginone C

Details

• Internal ID: 1a6ae7a5-5abe-4337-a1e1-d1398bcb7050
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9,11-diynyloxolan-2-one
• InChI: InChI=1S/C24H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(21-26-2)27-24(22)25/h3,22-23H,1,4-7,12-21H2,2H3/t22-,23+/m1/s1
• InChI Key: RLHXTIORMGMTQI-PKTZIBPZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₃
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.26644501 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.44
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	-	0.6807	68.07%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6559	65.59%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9141	91.41%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.5776	57.76%
P-glycoprotein inhibitior	-	0.6007	60.07%
P-glycoprotein substrate	-	0.7017	70.17%
CYP3A4 substrate	+	0.6147	61.47%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8419	84.19%
CYP3A4 inhibition	-	0.7075	70.75%
CYP2C9 inhibition	-	0.8912	89.12%
CYP2C19 inhibition	-	0.7242	72.42%
CYP2D6 inhibition	-	0.9247	92.47%
CYP1A2 inhibition	-	0.6609	66.09%
CYP2C8 inhibition	-	0.6591	65.91%
CYP inhibitory promiscuity	-	0.8126	81.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6315	63.15%
Eye corrosion	-	0.8748	87.48%
Eye irritation	-	0.8013	80.13%
Skin irritation	-	0.6838	68.38%
Skin corrosion	-	0.8871	88.71%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4278	42.78%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.6089	60.89%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.7628	76.28%
Acute Oral Toxicity (c)	III	0.5683	56.83%
Estrogen receptor binding	+	0.7057	70.57%
Androgen receptor binding	+	0.6047	60.47%
Thyroid receptor binding	+	0.5616	56.16%
Glucocorticoid receptor binding	+	0.6573	65.73%
Aromatase binding	-	0.5619	56.19%
PPAR gamma	-	0.5598	55.98%
Honey bee toxicity	-	0.7177	71.77%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9037	90.37%

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	95.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.90%	97.09%
CHEMBL1871	P10275	Androgen Receptor	87.80%	96.43%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.67%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.92%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.57%	94.80%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.17%	82.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.17%	89.34%
CHEMBL2581	P07339	Cathepsin D	83.79%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.10%	96.47%

Plants that contains it

• Cananga brandisiana

Cross-Links

• PubChem: 54589744
• LOTUS: LTS0078973
• wikiData: Q105240115