4-hydroxy-3-methoxy-11-methyldecahydro-1H-benzoxecine-1,12-dione

Details

• Internal ID: 1cf13816-8db9-4a11-8c25-1ce8cb1c3e19
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
• InChI: InChI=1S/C15H24O5/c1-9-5-3-4-6-10-11(7-14(17)20-9)15(18)13(19-2)8-12(10)16/h9-11,13,15,18H,3-8H2,1-2H3/t9-,10+,11+,13+,15+/m0/s1
• InChI Key: HUDJNBASTKAXFK-FLTUUGLCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9231	92.31%
Caco-2	+	0.5971	59.71%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7426	74.26%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	-	0.7803	78.03%
P-glycoprotein inhibitior	-	0.8381	83.81%
P-glycoprotein substrate	-	0.8354	83.54%
CYP3A4 substrate	+	0.5748	57.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8274	82.74%
CYP3A4 inhibition	-	0.7392	73.92%
CYP2C9 inhibition	-	0.9393	93.93%
CYP2C19 inhibition	-	0.8574	85.74%
CYP2D6 inhibition	-	0.9589	95.89%
CYP1A2 inhibition	-	0.5137	51.37%
CYP2C8 inhibition	-	0.9053	90.53%
CYP inhibitory promiscuity	-	0.9885	98.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7123	71.23%
Eye corrosion	-	0.9673	96.73%
Eye irritation	-	0.9460	94.60%
Skin irritation	-	0.6723	67.23%
Skin corrosion	-	0.9184	91.84%
Ames mutagenesis	-	0.5724	57.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.7155	71.55%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5626	56.26%
skin sensitisation	-	0.9027	90.27%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7145	71.45%
Acute Oral Toxicity (c)	III	0.4650	46.50%
Estrogen receptor binding	+	0.5550	55.50%
Androgen receptor binding	+	0.5980	59.80%
Thyroid receptor binding	-	0.7259	72.59%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8034	80.34%
PPAR gamma	-	0.8145	81.45%
Honey bee toxicity	-	0.8570	85.70%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9115	91.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.40%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	90.78%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.95%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.87%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.82%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.50%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.77%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.85%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.22%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	83.12%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.12%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102429717
• LOTUS: LTS0192752
• wikiData: Q77420260