(13R,14S)-22,33-dimethoxy-13-methyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),27,31,34-tridecaene

Details

• Internal ID: 09fafe6b-499b-47e4-bdff-cb7a34cacce7
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (13R,14S)-22,33-dimethoxy-13-methyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),27,31,34-tridecaene
• SMILES (Canonical): C[N+]1(CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)OC)OC)OCO3)[O-]
• SMILES (Isomeric): C[N@+]1(CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)OC)OC)OCO3)[O-]
• InChI: InChI=1S/C36H34N2O7/c1-38(39)13-11-24-18-33-35(43-20-42-33)36-34(24)28(38)15-21-4-7-25(8-5-21)44-31-16-22(6-9-29(31)40-2)14-27-26-19-32(45-36)30(41-3)17-23(26)10-12-37-27/h4-9,16-19,28H,10-15,20H2,1-3H3/t28-,38+/m0/s1
• InChI Key: LWAYRUKJQGEVTF-BYUPDSDESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₄N₂O₇
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.23660143 g/mol
• Topological Polar Surface Area (TPSA): 85.80 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.70
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7561	75.61%
Caco-2	-	0.6376	63.76%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4504	45.04%
OATP2B1 inhibitior	-	0.7137	71.37%
OATP1B1 inhibitior	+	0.8922	89.22%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9973	99.73%
P-glycoprotein inhibitior	+	0.9325	93.25%
P-glycoprotein substrate	+	0.6591	65.91%
CYP3A4 substrate	+	0.6925	69.25%
CYP2C9 substrate	-	0.7989	79.89%
CYP2D6 substrate	-	0.8294	82.94%
CYP3A4 inhibition	-	0.7199	71.99%
CYP2C9 inhibition	-	0.8332	83.32%
CYP2C19 inhibition	-	0.6574	65.74%
CYP2D6 inhibition	-	0.6864	68.64%
CYP1A2 inhibition	-	0.8452	84.52%
CYP2C8 inhibition	+	0.7046	70.46%
CYP inhibitory promiscuity	-	0.8856	88.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5088	50.88%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.9390	93.90%
Skin irritation	-	0.7751	77.51%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8788	87.88%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8341	83.41%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6646	66.46%
Acute Oral Toxicity (c)	III	0.6698	66.98%
Estrogen receptor binding	+	0.8486	84.86%
Androgen receptor binding	+	0.7501	75.01%
Thyroid receptor binding	+	0.7579	75.79%
Glucocorticoid receptor binding	+	0.8946	89.46%
Aromatase binding	+	0.6522	65.22%
PPAR gamma	+	0.6451	64.51%
Honey bee toxicity	-	0.6534	65.34%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8922	89.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.97%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.06%	96.77%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	94.70%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.85%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.75%	95.89%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	92.57%	82.67%
CHEMBL2039	P27338	Monoamine oxidase B	91.94%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.45%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.28%	96.21%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	91.03%	95.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.42%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.62%	91.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.25%	92.62%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.16%	97.53%
CHEMBL2581	P07339	Cathepsin D	88.80%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.21%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.87%	94.00%
CHEMBL5747	Q92793	CREB-binding protein	87.78%	95.12%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	87.36%	92.38%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.24%	86.00%
CHEMBL2535	P11166	Glucose transporter	87.13%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.93%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.29%	97.09%
CHEMBL3438	Q05513	Protein kinase C zeta	84.34%	88.48%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.25%	89.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.15%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.80%	100.00%
CHEMBL261	P00915	Carbonic anhydrase I	82.61%	96.76%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.51%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.32%	97.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.81%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.03%	86.33%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	80.53%	80.96%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.39%	96.86%

Plants that contains it

• Stephania epigaea

Cross-Links

• PubChem: 71714024
• NPASS: NPC471113
• ChEMBL: CHEMBL2375504