5,16-Bis(furan-3-yl)-1,8,12,19-tetramethyl-2,13-dioxa-4,15-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosane

Details

• Internal ID: 9ff18a40-b08c-4fc9-bfe9-cc57e3de2a4a
• Taxonomy: Organoheterocyclic compounds > Quinolizidines
• IUPAC Name: 5,16-bis(furan-3-yl)-1,8,12,19-tetramethyl-2,13-dioxa-4,15-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosane
• SMILES (Canonical): CC1CCC(N2C1CCC3(C2OC4(CCC5C(CCC(N5C4O3)C6=COC=C6)C)C)C)C7=COC=C7
• SMILES (Isomeric): CC1CCC(N2C1CCC3(C2OC4(CCC5C(CCC(N5C4O3)C6=COC=C6)C)C)C)C7=COC=C7
• InChI: InChI=1S/C30H42N2O4/c1-19-5-7-25(21-11-15-33-17-21)31-23(19)9-13-29(3)27(31)35-30(4)14-10-24-20(2)6-8-26(22-12-16-34-18-22)32(24)28(30)36-29/h11-12,15-20,23-28H,5-10,13-14H2,1-4H3
• InChI Key: OMUOHPZMAYHHDL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₂O₄
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.31445783 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 6.66
• H-Bond Acceptor: 6
• 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	+	0.9679	96.79%
Caco-2	-	0.6912	69.12%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.4441	44.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8333	83.33%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6572	65.72%
BSEP inhibitior	+	0.9300	93.00%
P-glycoprotein inhibitior	+	0.7504	75.04%
P-glycoprotein substrate	-	0.7228	72.28%
CYP3A4 substrate	+	0.5859	58.59%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	+	0.3499	34.99%
CYP3A4 inhibition	-	0.8231	82.31%
CYP2C9 inhibition	-	0.7653	76.53%
CYP2C19 inhibition	-	0.6195	61.95%
CYP2D6 inhibition	-	0.8833	88.33%
CYP1A2 inhibition	-	0.8304	83.04%
CYP2C8 inhibition	+	0.4449	44.49%
CYP inhibitory promiscuity	-	0.6149	61.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6299	62.99%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9469	94.69%
Skin irritation	-	0.8004	80.04%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8997	89.97%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8720	87.20%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4573	45.73%
Acute Oral Toxicity (c)	III	0.6185	61.85%
Estrogen receptor binding	+	0.8492	84.92%
Androgen receptor binding	+	0.7600	76.00%
Thyroid receptor binding	+	0.6708	67.08%
Glucocorticoid receptor binding	+	0.6713	67.13%
Aromatase binding	+	0.6114	61.14%
PPAR gamma	+	0.7341	73.41%
Honey bee toxicity	-	0.9246	92.46%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.8350	83.50%

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	94.50%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.02%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.15%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.93%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.04%	94.45%
CHEMBL238	Q01959	Dopamine transporter	83.22%	95.88%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.78%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.41%	97.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.14%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.94%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.87%	95.89%

Plants that contains it

• Nuphar lutea

Cross-Links

• PubChem: 73833904
• LOTUS: LTS0273516
• wikiData: Q105194518