7-Ethyl-3-methyl-14-(4-methyl-5-oxooxolan-2-yl)-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione

Details

• Internal ID: 4d7d0583-f8cb-47cc-8033-f32728d532eb
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 7-ethyl-3-methyl-14-(4-methyl-5-oxooxolan-2-yl)-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione
• SMILES (Canonical): CCC1C2C(C(C(=O)O2)C)C3CC(N(C3=O)CCCCC1=O)C4CC(C(=O)O4)C
• SMILES (Isomeric): CCC1C2C(C(C(=O)O2)C)C3CC(N(C3=O)CCCCC1=O)C4CC(C(=O)O4)C
• InChI: InChI=1S/C22H31NO6/c1-4-13-16(24)7-5-6-8-23-15(17-9-11(2)21(26)28-17)10-14(20(23)25)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3
• InChI Key: ZJENACWUVXKSHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₁NO₆
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.21513771 g/mol
• Topological Polar Surface Area (TPSA): 90.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9427	94.27%
Caco-2	+	0.6085	60.85%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5582	55.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8836	88.36%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7986	79.86%
P-glycoprotein inhibitior	+	0.5964	59.64%
P-glycoprotein substrate	-	0.5167	51.67%
CYP3A4 substrate	+	0.5998	59.98%
CYP2C9 substrate	-	0.5894	58.94%
CYP2D6 substrate	-	0.8388	83.88%
CYP3A4 inhibition	-	0.8944	89.44%
CYP2C9 inhibition	-	0.8703	87.03%
CYP2C19 inhibition	-	0.8212	82.12%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	-	0.6108	61.08%
CYP2C8 inhibition	-	0.8051	80.51%
CYP inhibitory promiscuity	-	0.8944	89.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6094	60.94%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9141	91.41%
Skin irritation	-	0.8293	82.93%
Skin corrosion	-	0.9163	91.63%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6573	65.73%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.7427	74.27%
skin sensitisation	-	0.8850	88.50%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4817	48.17%
Acute Oral Toxicity (c)	III	0.7214	72.14%
Estrogen receptor binding	+	0.6745	67.45%
Androgen receptor binding	+	0.5983	59.83%
Thyroid receptor binding	-	0.5322	53.22%
Glucocorticoid receptor binding	+	0.6860	68.60%
Aromatase binding	-	0.6146	61.46%
PPAR gamma	-	0.6473	64.73%
Honey bee toxicity	-	0.8410	84.10%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.6744	67.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.27%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.33%	98.95%
CHEMBL1978	P11511	Cytochrome P450 19A1	92.96%	91.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.15%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.55%	86.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.18%	94.66%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.36%	96.77%
CHEMBL1902	P62942	FK506-binding protein 1A	85.55%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.47%	95.89%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.23%	92.12%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.66%	93.40%

Plants that contains it

• Stemona sessilifolia

Cross-Links

• PubChem: 162881985
• LOTUS: LTS0211572
• wikiData: Q105377843