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),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol

Details

• Internal ID: c69c7d37-3031-4d9a-a7c6-a47d18267925
• Taxonomy: Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins
• 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),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol
• InChI: InChI=1S/C35H30N2O6/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/h4-10,12,16-18,26,38H,11,13-15H2,1-3H3
• InChI Key: FYIVKXFTOAYNSK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₀N₂O₆
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.21038668 g/mol
• Topological Polar Surface Area (TPSA): 82.50 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 7.32
• 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	+	0.8409	84.09%
Caco-2	-	0.5838	58.38%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4768	47.68%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9060	90.60%
OATP1B3 inhibitior	+	0.9268	92.68%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9957	99.57%
P-glycoprotein inhibitior	+	0.9444	94.44%
P-glycoprotein substrate	+	0.7640	76.40%
CYP3A4 substrate	+	0.6881	68.81%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	+	0.6253	62.53%
CYP3A4 inhibition	-	0.7819	78.19%
CYP2C9 inhibition	-	0.9025	90.25%
CYP2C19 inhibition	-	0.8853	88.53%
CYP2D6 inhibition	-	0.8219	82.19%
CYP1A2 inhibition	-	0.6479	64.79%
CYP2C8 inhibition	+	0.8057	80.57%
CYP inhibitory promiscuity	-	0.9268	92.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6619	66.19%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9599	95.99%
Skin irritation	-	0.7673	76.73%
Skin corrosion	-	0.9467	94.67%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9346	93.46%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8910	89.10%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.9386	93.86%
Acute Oral Toxicity (c)	III	0.6644	66.44%
Estrogen receptor binding	+	0.8369	83.69%
Androgen receptor binding	+	0.7517	75.17%
Thyroid receptor binding	+	0.7476	74.76%
Glucocorticoid receptor binding	+	0.8486	84.86%
Aromatase binding	+	0.6322	63.22%
PPAR gamma	+	0.7142	71.42%
Honey bee toxicity	-	0.7530	75.30%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8134	81.34%

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	99.14%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.13%	96.09%
CHEMBL5747	Q92793	CREB-binding protein	97.40%	95.12%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.07%	91.11%
CHEMBL2243	O00519	Anandamide amidohydrolase	95.25%	97.53%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.10%	85.14%
CHEMBL2056	P21728	Dopamine D1 receptor	95.00%	91.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.89%	94.00%
CHEMBL2535	P11166	Glucose transporter	94.26%	98.75%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	92.63%	95.78%
CHEMBL4302	P08183	P-glycoprotein 1	92.61%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.22%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.59%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.11%	96.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.07%	93.10%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.90%	82.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.83%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.32%	95.89%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	88.12%	92.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.90%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.90%	99.23%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	86.27%	95.34%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.80%	89.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.56%	93.40%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.20%	92.62%
CHEMBL4208	P20618	Proteasome component C5	84.03%	90.00%
CHEMBL217	P14416	Dopamine D2 receptor	83.96%	95.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.68%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.96%	93.65%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.70%	96.39%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.55%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.31%	89.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.07%	95.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.90%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.61%	99.15%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.24%	99.18%

Plants that contains it

• Cebatha pendula

Cross-Links

• PubChem: 163050268
• LOTUS: LTS0207779
• wikiData: Q105004515