15,16-Dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,7,13,15-pentaen-5-ol

Details

• Internal ID: e2d57897-156f-45ec-b9de-bf787e9b861e
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,7,13,15-pentaen-5-ol
• InChI: InChI=1S/C18H21NO4/c1-21-14-9-10-7-8-19-17-13-6-4-11(20)3-5-12(23-13)16(15(10)17)18(14)22-2/h5-6,9,11,17,19-20H,3-4,7-8H2,1-2H3
• InChI Key: BUZBSXYAGNQBAZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁NO₄
• Molecular Weight: 315.40 g/mol
• Exact Mass: 315.14705815 g/mol
• Topological Polar Surface Area (TPSA): 60.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9545	95.45%
Caco-2	+	0.6913	69.13%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4438	44.38%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9173	91.73%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6827	68.27%
P-glycoprotein inhibitior	-	0.8093	80.93%
P-glycoprotein substrate	-	0.7446	74.46%
CYP3A4 substrate	+	0.5891	58.91%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	+	0.6840	68.40%
CYP3A4 inhibition	-	0.8524	85.24%
CYP2C9 inhibition	-	0.8091	80.91%
CYP2C19 inhibition	-	0.7171	71.71%
CYP2D6 inhibition	-	0.6806	68.06%
CYP1A2 inhibition	-	0.6290	62.90%
CYP2C8 inhibition	+	0.5286	52.86%
CYP inhibitory promiscuity	-	0.7828	78.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6242	62.42%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9543	95.43%
Skin irritation	-	0.7459	74.59%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6468	64.68%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.7903	79.03%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8881	88.81%
Acute Oral Toxicity (c)	III	0.5215	52.15%
Estrogen receptor binding	+	0.7430	74.30%
Androgen receptor binding	+	0.6472	64.72%
Thyroid receptor binding	+	0.7710	77.10%
Glucocorticoid receptor binding	+	0.7756	77.56%
Aromatase binding	-	0.5914	59.14%
PPAR gamma	+	0.6181	61.81%
Honey bee toxicity	-	0.8337	83.37%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5051	50.51%
Fish aquatic toxicity	-	0.9156	91.56%

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	98.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.60%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.15%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.26%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.18%	94.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.56%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.60%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.58%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.99%	92.62%
CHEMBL2535	P11166	Glucose transporter	83.67%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.19%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.90%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.37%	95.89%

Plants that contains it

• Stephania longa

Cross-Links

• PubChem: 162907098
• LOTUS: LTS0019254
• wikiData: Q104946408