4-Ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-15-ene-3,8-dione

Details

• Internal ID: 8634cd20-2acd-42a2-866e-47a875464cd8
• Taxonomy: Organoheterocyclic compounds > Pyrrolizines
• IUPAC Name: 4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-15-ene-3,8-dione
• InChI: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,6,8,13-15,22H,2,5,7,9-10H2,1,3H3
• InChI Key: PHMRVSMVJKXEEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₃NO₅
• Molecular Weight: 333.40 g/mol
• Exact Mass: 333.15762283 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8125	81.25%
Caco-2	-	0.5363	53.63%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6308	63.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8654	86.54%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9409	94.09%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8077	80.77%
P-glycoprotein inhibitior	-	0.8593	85.93%
P-glycoprotein substrate	-	0.6181	61.81%
CYP3A4 substrate	+	0.6241	62.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8159	81.59%
CYP3A4 inhibition	-	0.8690	86.90%
CYP2C9 inhibition	-	0.8661	86.61%
CYP2C19 inhibition	-	0.8643	86.43%
CYP2D6 inhibition	-	0.8959	89.59%
CYP1A2 inhibition	-	0.7976	79.76%
CYP2C8 inhibition	-	0.7849	78.49%
CYP inhibitory promiscuity	-	0.9460	94.60%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Danger	0.5406	54.06%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.9765	97.65%
Skin irritation	-	0.7191	71.91%
Skin corrosion	-	0.9000	90.00%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5856	58.56%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.7245	72.45%
skin sensitisation	-	0.8142	81.42%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5300	53.00%
Acute Oral Toxicity (c)	III	0.6531	65.31%
Estrogen receptor binding	-	0.5880	58.80%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5999	59.99%
Glucocorticoid receptor binding	+	0.6121	61.21%
Aromatase binding	-	0.5953	59.53%
PPAR gamma	-	0.6440	64.40%
Honey bee toxicity	-	0.8524	85.24%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9241	92.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.12%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.72%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.55%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.43%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.71%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.44%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.18%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.08%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.13%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.46%	85.14%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.53%	82.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163036025
• LOTUS: LTS0022840
• wikiData: Q105209101