(12R,20S,31S)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.13,10.112,16.120,24.123,27.04,8.026,31.020,40]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one

Details

• Internal ID: 303b0751-42b1-4f38-ba70-a2a3a26ab9e5
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (12R,20S,31S)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.13,10.112,16.120,24.123,27.04,8.026,31.020,40]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one
• SMILES (Canonical): CN1CCC2=CC3=C4C=C2C1CC5=CC=C(C=C5)OC6=CC(=CC7=C6OCO7)CC8C9=C(CCN8C)C=C(C(=O)C9(O4)CO3)OC
• SMILES (Isomeric): CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC=C(C=C5)OC6=CC(=CC7=C6OCO7)C[C@@H]8C9=C(CCN8C)C=C(C(=O)[C@@]9(O4)CO3)OC
• InChI: InChI=1S/C37H36N2O7/c1-38-10-8-23-16-29-30-18-26(23)27(38)12-21-4-6-25(7-5-21)45-32-15-22(14-31-35(32)44-20-43-31)13-28-34-24(9-11-39(28)2)17-33(41-3)36(40)37(34,46-30)19-42-29/h4-7,14-18,27-28H,8-13,19-20H2,1-3H3/t27-,28+,37+/m0/s1
• InChI Key: ZJPDWMDHODYSGY-DFSMTXOASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₆N₂O₇
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.25225149 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.16
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	-	0.5542	55.42%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6150	61.50%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8954	89.54%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9324	93.24%
P-glycoprotein substrate	+	0.6683	66.83%
CYP3A4 substrate	+	0.7038	70.38%
CYP2C9 substrate	-	0.5947	59.47%
CYP2D6 substrate	-	0.6598	65.98%
CYP3A4 inhibition	-	0.7585	75.85%
CYP2C9 inhibition	-	0.9362	93.62%
CYP2C19 inhibition	-	0.8480	84.80%
CYP2D6 inhibition	-	0.6594	65.94%
CYP1A2 inhibition	-	0.9172	91.72%
CYP2C8 inhibition	+	0.5702	57.02%
CYP inhibitory promiscuity	-	0.8157	81.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4320	43.20%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9439	94.39%
Skin irritation	-	0.7881	78.81%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.5370	53.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8039	80.39%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8453	84.53%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6597	65.97%
Acute Oral Toxicity (c)	III	0.6577	65.77%
Estrogen receptor binding	+	0.7888	78.88%
Androgen receptor binding	+	0.7775	77.75%
Thyroid receptor binding	+	0.6069	60.69%
Glucocorticoid receptor binding	+	0.9020	90.20%
Aromatase binding	+	0.6287	62.87%
PPAR gamma	+	0.6374	63.74%
Honey bee toxicity	-	0.5707	57.07%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9779	97.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	99.54%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.13%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.07%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.10%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.33%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.19%	95.89%
CHEMBL261	P00915	Carbonic anhydrase I	91.59%	96.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.71%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.92%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.49%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.57%	90.71%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.54%	90.24%
CHEMBL2056	P21728	Dopamine D1 receptor	88.41%	91.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.37%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.84%	89.00%
CHEMBL2535	P11166	Glucose transporter	87.60%	98.75%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.66%	94.78%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.41%	95.53%
CHEMBL1902	P62942	FK506-binding protein 1A	85.96%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.35%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.00%	91.03%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.00%	90.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.32%	92.62%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	83.21%	96.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.56%	89.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.74%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.73%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.65%	89.62%
CHEMBL4208	P20618	Proteasome component C5	81.47%	90.00%
CHEMBL3820	P35557	Hexokinase type IV	80.50%	91.96%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.08%	97.09%

Plants that contains it

• Daphnandra repandula

Cross-Links

• PubChem: 97045383
• LOTUS: LTS0076249
• wikiData: Q105378041