13,27-Dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaen-26-ol

Details

• Internal ID: d66d8806-a250-4c1d-875a-e00d657a98cd
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaen-26-ol
• InChI: InChI=1S/C35H32N2O6/c1-37-13-11-23-31-26(37)15-19-4-7-22(8-5-19)41-28-16-20(6-9-27(28)39-2)14-25-24-18-30-29(17-21(24)10-12-36-25)43-35(33(31)42-30)34(40-3)32(23)38/h4-9,16-18,26,38H,10-15H2,1-3H3
• InChI Key: JTZCBLOMZVCDPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₂N₂O₆
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.22603674 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.77
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7516	75.16%
Caco-2	-	0.5489	54.89%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4369	43.69%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8900	89.00%
OATP1B3 inhibitior	+	0.9296	92.96%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9943	99.43%
P-glycoprotein inhibitior	+	0.9455	94.55%
P-glycoprotein substrate	+	0.7428	74.28%
CYP3A4 substrate	+	0.7162	71.62%
CYP2C9 substrate	-	0.6166	61.66%
CYP2D6 substrate	+	0.4532	45.32%
CYP3A4 inhibition	-	0.6280	62.80%
CYP2C9 inhibition	-	0.8825	88.25%
CYP2C19 inhibition	-	0.8870	88.70%
CYP2D6 inhibition	-	0.8491	84.91%
CYP1A2 inhibition	-	0.8743	87.43%
CYP2C8 inhibition	+	0.6621	66.21%
CYP inhibitory promiscuity	-	0.9844	98.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6573	65.73%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9580	95.80%
Skin irritation	-	0.7559	75.59%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9001	90.01%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.7341	73.41%
skin sensitisation	-	0.8719	87.19%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8650	86.50%
Acute Oral Toxicity (c)	III	0.6492	64.92%
Estrogen receptor binding	+	0.8555	85.55%
Androgen receptor binding	+	0.6804	68.04%
Thyroid receptor binding	+	0.7254	72.54%
Glucocorticoid receptor binding	+	0.8473	84.73%
Aromatase binding	+	0.6695	66.95%
PPAR gamma	+	0.7448	74.48%
Honey bee toxicity	-	0.7322	73.22%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.8533	85.33%

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	99.62%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	98.60%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL5747	Q92793	CREB-binding protein	94.08%	95.12%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	93.86%	95.78%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.29%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	92.85%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	92.07%	95.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.94%	82.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.49%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.40%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.98%	99.17%
CHEMBL4302	P08183	P-glycoprotein 1	89.93%	92.98%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.98%	94.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	88.88%	97.53%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.67%	96.77%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.03%	90.95%
CHEMBL2535	P11166	Glucose transporter	85.95%	98.75%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.57%	95.34%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.53%	93.99%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	84.42%	95.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.22%	89.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.18%	99.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.13%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.42%	95.89%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.76%	82.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.68%	92.94%

Plants that contains it

• Cebatha pendula

Cross-Links

• PubChem: 163016177
• LOTUS: LTS0118417
• wikiData: Q105135096