(1S,2S,8R,11R,14R)-14-hydroxy-12,12-dimethyl-9,13-dioxa-6-azatetracyclo[6.6.0.01,11.02,6]tetradecan-10-one

Details

• Internal ID: adbd83e6-13b4-4be1-b71c-71b4615758e1
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1S,2S,8R,11R,14R)-14-hydroxy-12,12-dimethyl-9,13-dioxa-6-azatetracyclo[6.6.0.01,11.02,6]tetradecan-10-one
• InChI: InChI=1S/C13H19NO4/c1-12(2)9-10(15)17-8-6-14-5-3-4-7(14)13(8,9)11(16)18-12/h7-9,11,16H,3-6H2,1-2H3/t7-,8-,9-,11+,13-/m0/s1
• InChI Key: UQRNRFSNYQGJGD-WJDYBODASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₄
• Molecular Weight: 253.29 g/mol
• Exact Mass: 253.13140809 g/mol
• Topological Polar Surface Area (TPSA): 59.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.12
• H-Bond Acceptor: 5
• 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	+	0.7809	78.09%
Caco-2	+	0.7105	71.05%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5522	55.22%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9200	92.00%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9450	94.50%
P-glycoprotein inhibitior	-	0.8970	89.70%
P-glycoprotein substrate	-	0.7933	79.33%
CYP3A4 substrate	+	0.5998	59.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7765	77.65%
CYP3A4 inhibition	-	0.9592	95.92%
CYP2C9 inhibition	-	0.9533	95.33%
CYP2C19 inhibition	-	0.8844	88.44%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.8752	87.52%
CYP2C8 inhibition	-	0.9613	96.13%
CYP inhibitory promiscuity	-	0.9877	98.77%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4989	49.89%
Eye corrosion	-	0.9742	97.42%
Eye irritation	-	0.9256	92.56%
Skin irritation	-	0.7901	79.01%
Skin corrosion	-	0.8817	88.17%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5277	52.77%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6439	64.39%
skin sensitisation	-	0.8277	82.77%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.8696	86.96%
Acute Oral Toxicity (c)	III	0.6486	64.86%
Estrogen receptor binding	+	0.6841	68.41%
Androgen receptor binding	+	0.5646	56.46%
Thyroid receptor binding	-	0.5660	56.60%
Glucocorticoid receptor binding	-	0.4921	49.21%
Aromatase binding	-	0.6111	61.11%
PPAR gamma	-	0.6302	63.02%
Honey bee toxicity	-	0.8970	89.70%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.8581	85.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.02%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.35%	98.95%
CHEMBL1871	P10275	Androgen Receptor	88.34%	96.43%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.28%	94.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.08%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.11%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.82%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.45%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	83.70%	98.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.52%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.25%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.58%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	81.16%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.90%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.67%	97.14%

Plants that contains it

• Senecio caudatus

Cross-Links

• PubChem: 162915253
• LOTUS: LTS0207664
• wikiData: Q105277417