27-Methoxy-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),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaene-13,26-diol

Details

• Internal ID: 315ef061-c045-4471-ba40-39da7bdac9ca
• Taxonomy: Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins
• IUPAC Name: 27-methoxy-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),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaene-13,26-diol
• InChI: InChI=1S/C34H28N2O6/c1-36-12-10-22-30-25(36)14-18-3-6-21(7-4-18)40-27-15-19(5-8-26(27)37)13-24-23-17-29-28(16-20(23)9-11-35-24)42-34(32(30)41-29)33(39-2)31(22)38/h3-9,11,15-17,25,37-38H,10,12-14H2,1-2H3
• InChI Key: DWAZEYVNMOERBJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₈N₂O₆
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.19473662 g/mol
• Topological Polar Surface Area (TPSA): 93.50 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 7.02
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7925	79.25%
Caco-2	-	0.6898	68.98%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4706	47.06%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9900	99.00%
P-glycoprotein inhibitior	+	0.9280	92.80%
P-glycoprotein substrate	+	0.7071	70.71%
CYP3A4 substrate	+	0.6763	67.63%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	+	0.6253	62.53%
CYP3A4 inhibition	-	0.8594	85.94%
CYP2C9 inhibition	-	0.9222	92.22%
CYP2C19 inhibition	-	0.7831	78.31%
CYP2D6 inhibition	-	0.8301	83.01%
CYP1A2 inhibition	-	0.5174	51.74%
CYP2C8 inhibition	+	0.7551	75.51%
CYP inhibitory promiscuity	-	0.8920	89.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6653	66.53%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9544	95.44%
Skin irritation	-	0.7621	76.21%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8723	87.23%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8850	88.50%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.9355	93.55%
Acute Oral Toxicity (c)	III	0.6126	61.26%
Estrogen receptor binding	+	0.8339	83.39%
Androgen receptor binding	+	0.7647	76.47%
Thyroid receptor binding	+	0.6966	69.66%
Glucocorticoid receptor binding	+	0.8192	81.92%
Aromatase binding	+	0.5437	54.37%
PPAR gamma	+	0.7027	70.27%
Honey bee toxicity	-	0.7646	76.46%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8266	82.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.67%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	94.77%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.05%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.49%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.23%	99.15%
CHEMBL2056	P21728	Dopamine D1 receptor	93.22%	91.00%
CHEMBL5747	Q92793	CREB-binding protein	92.28%	95.12%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.17%	93.10%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.91%	96.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.79%	93.40%
CHEMBL2535	P11166	Glucose transporter	90.24%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.79%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.99%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.55%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.15%	93.65%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	86.97%	95.34%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.84%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.82%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.10%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.04%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.28%	82.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.11%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.89%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.41%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.71%	92.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.06%	91.03%
CHEMBL2581	P07339	Cathepsin D	81.61%	98.95%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.54%	96.39%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.27%	93.99%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.24%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.77%	95.56%

Plants that contains it

• Cebatha pendula

Cross-Links

• PubChem: 163050403
• LOTUS: LTS0058945
• wikiData: Q104990456