3,5-Dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol

Details

• Internal ID: 15a8b80c-c514-4509-9506-8ea10319afe8
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol
• InChI: InChI=1S/C17H15NO3/c19-13-7-18-12-5-9-3-1-2-4-10(9)16-15(12)11(13)6-14-17(16)21-8-20-14/h1-4,6,12-13,18-19H,5,7-8H2
• InChI Key: IIQSAFBACBNPHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₅NO₃
• Molecular Weight: 281.30 g/mol
• Exact Mass: 281.10519334 g/mol
• Topological Polar Surface Area (TPSA): 50.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.7441	74.41%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4585	45.85%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9217	92.17%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5808	58.08%
P-glycoprotein inhibitior	-	0.8119	81.19%
P-glycoprotein substrate	-	0.7294	72.94%
CYP3A4 substrate	+	0.5419	54.19%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	+	0.5474	54.74%
CYP3A4 inhibition	-	0.9572	95.72%
CYP2C9 inhibition	-	0.9209	92.09%
CYP2C19 inhibition	-	0.7106	71.06%
CYP2D6 inhibition	+	0.5471	54.71%
CYP1A2 inhibition	-	0.5270	52.70%
CYP2C8 inhibition	+	0.4873	48.73%
CYP inhibitory promiscuity	-	0.7991	79.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6296	62.96%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9514	95.14%
Skin irritation	-	0.7574	75.74%
Skin corrosion	-	0.9305	93.05%
Ames mutagenesis	+	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.7790	77.90%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5778	57.78%
Acute Oral Toxicity (c)	III	0.5649	56.49%
Estrogen receptor binding	+	0.6311	63.11%
Androgen receptor binding	+	0.7197	71.97%
Thyroid receptor binding	+	0.6816	68.16%
Glucocorticoid receptor binding	+	0.5764	57.64%
Aromatase binding	+	0.5884	58.84%
PPAR gamma	+	0.7589	75.89%
Honey bee toxicity	-	0.8287	82.87%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.7807	78.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.62%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.14%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.28%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.24%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.50%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.11%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.93%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.86%	92.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.28%	97.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.44%	96.77%
CHEMBL2056	P21728	Dopamine D1 receptor	80.30%	91.00%

Plants that contains it

• Laureliopsis philippiana

Cross-Links

• PubChem: 162979275
• LOTUS: LTS0208354
• wikiData: Q105113697