11-Hydroxy-7,14-diazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one

Details

• Internal ID: 395c7fc8-47a3-423c-b600-b58450608c85
• Taxonomy: Organoheterocyclic compounds > Indolizidines
• IUPAC Name: 11-hydroxy-7,14-diazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one
• SMILES (Canonical): C1CN2CC3CC(C2C1O)CN4C3=CC=CC4=O
• SMILES (Isomeric): C1CN2CC3CC(C2C1O)CN4C3=CC=CC4=O
• InChI: InChI=1S/C14H18N2O2/c17-12-4-5-15-7-9-6-10(14(12)15)8-16-11(9)2-1-3-13(16)18/h1-3,9-10,12,14,17H,4-8H2
• InChI Key: XMUPBUHYLHBBMH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₂O₂
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.136827821 g/mol
• Topological Polar Surface Area (TPSA): 43.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 4
• 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	+	0.9963	99.63%
Caco-2	+	0.7442	74.42%
Blood Brain Barrier	+	0.7167	71.67%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8829	88.29%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9425	94.25%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8153	81.53%
P-glycoprotein inhibitior	-	0.9695	96.95%
P-glycoprotein substrate	-	0.5112	51.12%
CYP3A4 substrate	+	0.5681	56.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6662	66.62%
CYP3A4 inhibition	-	0.8628	86.28%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.8017	80.17%
CYP2D6 inhibition	-	0.6756	67.56%
CYP1A2 inhibition	-	0.5091	50.91%
CYP2C8 inhibition	-	0.9578	95.78%
CYP inhibitory promiscuity	+	0.5117	51.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6518	65.18%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9471	94.71%
Skin irritation	-	0.7778	77.78%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4640	46.40%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8831	88.31%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.5577	55.77%
Acute Oral Toxicity (c)	III	0.5149	51.49%
Estrogen receptor binding	-	0.7033	70.33%
Androgen receptor binding	+	0.5191	51.91%
Thyroid receptor binding	-	0.5926	59.26%
Glucocorticoid receptor binding	-	0.5868	58.68%
Aromatase binding	-	0.7360	73.60%
PPAR gamma	-	0.6243	62.43%
Honey bee toxicity	-	0.8933	89.33%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.8834	88.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.61%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.67%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.98%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.33%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.23%	96.25%

Plants that contains it

• Camoensia brevicalyx

Cross-Links

• PubChem: 163008240
• LOTUS: LTS0017928
• wikiData: Q105331431