(1R,14R,15S)-6,20,21,25-tetramethoxy-15,30-dimethyl-15-oxido-23-oxa-30-aza-15-azoniaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol

Details

• Internal ID: fc0021b7-a47c-48f4-986f-4964b2cc59d9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (1R,14R,15S)-6,20,21,25-tetramethoxy-15,30-dimethyl-15-oxido-23-oxa-30-aza-15-azoniaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CC[N+]6(C)[O-])OC)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CC[N@+]6(C)[O-])OC)OC)O)OC
• InChI: InChI=1S/C38H42N2O7/c1-39-13-11-24-19-33(44-4)34-21-26(24)29(39)17-22-8-10-32(43-3)28(16-22)27-15-23(7-9-31(27)41)18-30-36-25(12-14-40(30,2)42)20-35(45-5)37(46-6)38(36)47-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30-,40+/m1/s1
• InChI Key: KZRLJDKVZIVKLA-OLCPLSRTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂N₂O₇
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.29920168 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.76
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8386	83.86%
Caco-2	-	0.6150	61.50%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.3608	36.08%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9905	99.05%
P-glycoprotein inhibitior	+	0.9063	90.63%
P-glycoprotein substrate	+	0.6347	63.47%
CYP3A4 substrate	+	0.7025	70.25%
CYP2C9 substrate	+	0.7943	79.43%
CYP2D6 substrate	+	0.4006	40.06%
CYP3A4 inhibition	-	0.7855	78.55%
CYP2C9 inhibition	-	0.8829	88.29%
CYP2C19 inhibition	-	0.7911	79.11%
CYP2D6 inhibition	-	0.8332	83.32%
CYP1A2 inhibition	-	0.9294	92.94%
CYP2C8 inhibition	+	0.7578	75.78%
CYP inhibitory promiscuity	-	0.9805	98.05%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5147	51.47%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9334	93.34%
Skin irritation	-	0.7792	77.92%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8393	83.93%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.8467	84.67%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.9096	90.96%
Acute Oral Toxicity (c)	III	0.6832	68.32%
Estrogen receptor binding	+	0.7682	76.82%
Androgen receptor binding	+	0.7751	77.51%
Thyroid receptor binding	+	0.6868	68.68%
Glucocorticoid receptor binding	+	0.8724	87.24%
Aromatase binding	+	0.6692	66.92%
PPAR gamma	+	0.5504	55.04%
Honey bee toxicity	-	0.7605	76.05%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7764	77.64%

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	99.47%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.19%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.00%	85.14%
CHEMBL2056	P21728	Dopamine D1 receptor	96.13%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	94.97%	95.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.17%	96.38%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	92.55%	97.31%
CHEMBL2535	P11166	Glucose transporter	91.72%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.48%	95.56%
CHEMBL261	P00915	Carbonic anhydrase I	91.14%	96.76%
CHEMBL2581	P07339	Cathepsin D	91.03%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.85%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.25%	89.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.75%	91.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.34%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.92%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.19%	92.94%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.58%	80.78%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.24%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.94%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.55%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.45%	99.17%
CHEMBL5747	Q92793	CREB-binding protein	86.03%	95.12%
CHEMBL4208	P20618	Proteasome component C5	85.10%	90.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.81%	82.38%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.67%	82.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.06%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.36%	86.33%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	82.02%	96.86%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.89%	92.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.55%	95.89%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.45%	91.79%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.26%	90.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.18%	94.45%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.02%	96.69%

Plants that contains it

• Tiliacora funifera

Cross-Links

• PubChem: 163186928
• LOTUS: LTS0234606
• wikiData: Q105148410