13,27-Dimethoxy-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),11,13,16,18,21,23,25,27,32,35-pentadecaene

Details

• Internal ID: 0363f9ba-ae4a-4414-ba57-cf177ee144b4
• Taxonomy: Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins
• IUPAC Name: 13,27-dimethoxy-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),11,13,16,18,21,23,25,27,32,35-pentadecaene
• SMILES (Canonical): COC1=C2C=C(CC3=NCCC4=CC5=C(C=C43)OC6=C7C(=NC=CC7=CC(=C6O5)OC)CC8=CC=C(O2)C=C8)C=C1
• SMILES (Isomeric): COC1=C2C=C(CC3=NCCC4=CC5=C(C=C43)OC6=C7C(=NC=CC7=CC(=C6O5)OC)CC8=CC=C(O2)C=C8)C=C1
• InChI: InChI=1S/C34H26N2O5/c1-37-27-8-5-20-14-25-24-18-30-29(16-21(24)9-11-35-25)40-33-31(38-2)17-22-10-12-36-26(32(22)34(33)41-30)13-19-3-6-23(7-4-19)39-28(27)15-20/h3-8,10,12,15-18H,9,11,13-14H2,1-2H3
• InChI Key: SKXVOJISCTXHTJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆N₂O₅
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.18417193 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 7.43
• H-Bond Acceptor: 7
• 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	+	0.9686	96.86%
Caco-2	-	0.6429	64.29%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7831	78.31%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8997	89.97%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9973	99.73%
P-glycoprotein inhibitior	+	0.9544	95.44%
P-glycoprotein substrate	+	0.6224	62.24%
CYP3A4 substrate	+	0.6712	67.12%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.7841	78.41%
CYP3A4 inhibition	+	0.5155	51.55%
CYP2C9 inhibition	-	0.8910	89.10%
CYP2C19 inhibition	-	0.7224	72.24%
CYP2D6 inhibition	-	0.7802	78.02%
CYP1A2 inhibition	+	0.7344	73.44%
CYP2C8 inhibition	+	0.7046	70.46%
CYP inhibitory promiscuity	-	0.5455	54.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6677	66.77%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.9197	91.97%
Skin irritation	-	0.7734	77.34%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9306	93.06%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.5449	54.49%
skin sensitisation	-	0.8574	85.74%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6338	63.38%
Acute Oral Toxicity (c)	III	0.6265	62.65%
Estrogen receptor binding	+	0.8886	88.86%
Androgen receptor binding	+	0.7542	75.42%
Thyroid receptor binding	+	0.8064	80.64%
Glucocorticoid receptor binding	+	0.8875	88.75%
Aromatase binding	+	0.5613	56.13%
PPAR gamma	+	0.8006	80.06%
Honey bee toxicity	-	0.7452	74.52%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.5973	59.73%

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	97.69%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.24%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.84%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.57%	99.17%
CHEMBL5747	Q92793	CREB-binding protein	92.52%	95.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.53%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	91.49%	95.78%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.75%	97.53%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.36%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.03%	93.10%
CHEMBL2535	P11166	Glucose transporter	88.45%	98.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.34%	96.21%
CHEMBL2581	P07339	Cathepsin D	86.72%	98.95%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.70%	82.67%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.65%	96.00%
CHEMBL4302	P08183	P-glycoprotein 1	84.24%	92.98%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.20%	90.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.80%	95.89%
CHEMBL4208	P20618	Proteasome component C5	83.78%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.34%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.04%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.29%	96.77%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.17%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.74%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.57%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.20%	94.03%
CHEMBL1255126	O15151	Protein Mdm4	80.90%	90.20%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.68%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.31%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	80.29%	94.73%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.11%	82.38%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.04%	92.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.00%	90.71%

Plants that contains it

• Triclisia sacleuxii

Cross-Links

• PubChem: 162898786
• LOTUS: LTS0147136
• wikiData: Q105255104