(8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene

Details

• Internal ID: 5f9d27c1-f03e-4cbe-9037-f61953ce056a
• Taxonomy: Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins
• IUPAC Name: (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene
• InChI: InChI=1S/C36H34N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)15-21-5-8-25(9-6-21)41-30-17-22(7-10-29(30)39-3)16-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,15,17-20,28H,11-14,16H2,1-4H3/b27-15+/t28-/m1/s1
• InChI Key: WQBWUPDWIMCJGI-CBDLDADJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₄N₂O₅
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.24677219 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 7.47
• 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	+	0.9536	95.36%
Caco-2	+	0.8005	80.05%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5494	54.94%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9133	91.33%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9955	99.55%
P-glycoprotein inhibitior	+	0.9745	97.45%
P-glycoprotein substrate	+	0.6745	67.45%
CYP3A4 substrate	+	0.6884	68.84%
CYP2C9 substrate	+	0.7939	79.39%
CYP2D6 substrate	+	0.6496	64.96%
CYP3A4 inhibition	-	0.8750	87.50%
CYP2C9 inhibition	-	0.9325	93.25%
CYP2C19 inhibition	-	0.9296	92.96%
CYP2D6 inhibition	-	0.7692	76.92%
CYP1A2 inhibition	-	0.7815	78.15%
CYP2C8 inhibition	+	0.5380	53.80%
CYP inhibitory promiscuity	-	0.8875	88.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5660	56.60%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9560	95.60%
Skin irritation	-	0.7639	76.39%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9542	95.42%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.7966	79.66%
skin sensitisation	-	0.8572	85.72%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6903	69.03%
Acute Oral Toxicity (c)	III	0.7122	71.22%
Estrogen receptor binding	+	0.7379	73.79%
Androgen receptor binding	+	0.7663	76.63%
Thyroid receptor binding	+	0.7014	70.14%
Glucocorticoid receptor binding	+	0.8936	89.36%
Aromatase binding	+	0.5565	55.65%
PPAR gamma	+	0.5992	59.92%
Honey bee toxicity	-	0.7692	76.92%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9248	92.48%

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	99.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.95%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.72%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	93.33%	95.62%
CHEMBL1951	P21397	Monoamine oxidase A	92.14%	91.49%
CHEMBL2056	P21728	Dopamine D1 receptor	91.26%	91.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.99%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.13%	86.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.33%	82.38%
CHEMBL5747	Q92793	CREB-binding protein	88.17%	95.12%
CHEMBL2535	P11166	Glucose transporter	86.46%	98.75%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.34%	90.95%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	85.84%	96.86%
CHEMBL4208	P20618	Proteasome component C5	85.56%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.99%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.10%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.58%	95.78%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.39%	93.99%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.17%	89.50%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.07%	95.53%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.56%	89.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.71%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.04%	89.00%

Plants that contains it

• Laureliopsis philippiana

Cross-Links

• PubChem: 163191456
• LOTUS: LTS0146174
• wikiData: Q105310332