5,7-Dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-16,17-diol

Details

• Internal ID: 61f4fdf3-77fd-4ef0-ac5d-62e3eb57839c
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
• IUPAC Name: 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-16,17-diol
• InChI: InChI=1S/C16H17NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h1-2,5-6,11,14-15,18-19H,3-4,7-8H2
• InChI Key: ILDJOSFNVDLQPM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇NO₄
• Molecular Weight: 287.31 g/mol
• Exact Mass: 287.11575802 g/mol
• Topological Polar Surface Area (TPSA): 62.20 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 5
• 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	+	0.8701	87.01%
Caco-2	+	0.6487	64.87%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5948	59.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9453	94.53%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5222	52.22%
P-glycoprotein inhibitior	-	0.8816	88.16%
P-glycoprotein substrate	-	0.6994	69.94%
CYP3A4 substrate	+	0.5075	50.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4251	42.51%
CYP3A4 inhibition	+	0.5071	50.71%
CYP2C9 inhibition	-	0.8581	85.81%
CYP2C19 inhibition	-	0.7764	77.64%
CYP2D6 inhibition	+	0.5160	51.60%
CYP1A2 inhibition	+	0.5755	57.55%
CYP2C8 inhibition	-	0.9384	93.84%
CYP inhibitory promiscuity	-	0.8278	82.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5524	55.24%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9660	96.60%
Skin irritation	-	0.7400	74.00%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7408	74.08%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6926	69.26%
skin sensitisation	-	0.7733	77.33%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5860	58.60%
Acute Oral Toxicity (c)	III	0.5339	53.39%
Estrogen receptor binding	-	0.5573	55.73%
Androgen receptor binding	-	0.5103	51.03%
Thyroid receptor binding	+	0.7027	70.27%
Glucocorticoid receptor binding	-	0.5494	54.94%
Aromatase binding	-	0.6130	61.30%
PPAR gamma	+	0.6583	65.83%
Honey bee toxicity	-	0.8462	84.62%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8892	88.92%

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	97.67%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.27%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.54%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.66%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.73%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.81%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.74%	97.09%
CHEMBL261	P00915	Carbonic anhydrase I	84.36%	96.76%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.10%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.63%	86.33%
CHEMBL233	P35372	Mu opioid receptor	83.41%	97.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.03%	93.04%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.80%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%

Plants that contains it

• Crinum asiaticum

Cross-Links

• PubChem: 163000687
• LOTUS: LTS0081331
• wikiData: Q105115103