15-[6-(3,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecan-1-yl)piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.12,10.112,16.03,8.017,21]tricosane

Details

• Internal ID: 3c4c386b-1f7a-49a2-85ae-c7d1820e8f24
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Aloperine and related alkaloids > Ormosia-type alkaloids
• IUPAC Name: 15-[6-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-1-yl)piperidin-2-yl]-8,17,22-triazahexacyclo[9.9.1.12,10.112,16.03,8.017,21]tricosane
• SMILES (Canonical): C1CCN2CC3CC(C2C1)C4CCCN5C4C3C6CCC(C5N6)C7CCCC(N7)C89CC(CC1C8NCCC1)C1CCCCN1C9
• SMILES (Isomeric): C1CCN2CC3CC(C2C1)C4CCCN5C4C3C6CCC(C5N6)C7CCCC(N7)C89CC(CC1C8NCCC1)C1CCCCN1C9
• InChI: InChI=1S/C40H66N6/c1-4-18-45-24-40(22-26(33(45)11-1)20-25-8-6-16-41-38(25)40)35-13-5-10-31(42-35)29-14-15-32-36-27-21-30(34-12-2-3-17-44(34)23-27)28-9-7-19-46(37(28)36)39(29)43-32/h25-39,41-43H,1-24H2
• InChI Key: FDCPZNHADGHOSE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₆N₆
• Molecular Weight: 631.00 g/mol
• Exact Mass: 630.53489613 g/mol
• Topological Polar Surface Area (TPSA): 45.80 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9619	96.19%
Caco-2	-	0.8155	81.55%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7022	70.22%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8669	86.69%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.6239	62.39%
P-glycoprotein inhibitior	-	0.4532	45.32%
P-glycoprotein substrate	+	0.7321	73.21%
CYP3A4 substrate	+	0.6811	68.11%
CYP2C9 substrate	-	0.8017	80.17%
CYP2D6 substrate	+	0.5650	56.50%
CYP3A4 inhibition	-	0.9036	90.36%
CYP2C9 inhibition	-	0.9420	94.20%
CYP2C19 inhibition	-	0.9392	93.92%
CYP2D6 inhibition	-	0.8334	83.34%
CYP1A2 inhibition	-	0.6370	63.70%
CYP2C8 inhibition	+	0.6290	62.90%
CYP inhibitory promiscuity	-	0.9145	91.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7187	71.87%
Eye corrosion	-	0.8445	84.45%
Eye irritation	-	0.8769	87.69%
Skin irritation	-	0.6111	61.11%
Skin corrosion	-	0.6612	66.12%
Ames mutagenesis	-	0.6607	66.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.4112	41.12%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8530	85.30%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7875	78.75%
Acute Oral Toxicity (c)	II	0.4470	44.70%
Estrogen receptor binding	+	0.7299	72.99%
Androgen receptor binding	+	0.7292	72.92%
Thyroid receptor binding	+	0.5489	54.89%
Glucocorticoid receptor binding	+	0.5402	54.02%
Aromatase binding	+	0.6694	66.94%
PPAR gamma	+	0.6008	60.08%
Honey bee toxicity	-	0.6769	67.69%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.8580	85.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.54%	97.25%
CHEMBL238	Q01959	Dopamine transporter	98.22%	95.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.34%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	96.45%	93.04%
CHEMBL228	P31645	Serotonin transporter	95.71%	95.51%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	94.78%	94.78%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	93.23%	97.98%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	91.22%	96.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.57%	96.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	90.06%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.35%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.72%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	87.33%	98.10%
CHEMBL3524	P56524	Histone deacetylase 4	86.87%	92.97%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	86.61%	95.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.46%	92.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.35%	92.88%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	85.91%	97.03%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.70%	86.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.89%	95.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.14%	95.89%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.94%	88.56%
CHEMBL226	P30542	Adenosine A1 receptor	83.93%	95.93%
CHEMBL4302	P08183	P-glycoprotein 1	83.84%	92.98%
CHEMBL222	P23975	Norepinephrine transporter	83.82%	96.06%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.74%	93.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.19%	98.99%
CHEMBL1937	Q92769	Histone deacetylase 2	83.17%	94.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.05%	90.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.05%	100.00%
CHEMBL2148	P52333	Tyrosine-protein kinase JAK3	82.90%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.56%	98.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.92%	90.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.87%	93.03%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	81.76%	83.14%
CHEMBL233	P35372	Mu opioid receptor	81.51%	97.93%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.10%	96.25%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.96%	99.18%
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	80.51%	98.33%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.32%	100.00%
CHEMBL2094108	P49354	Protein farnesyltransferase	80.16%	97.92%

Plants that contains it

• Ormosia jamaicensis

Cross-Links

• PubChem: 162845057
• LOTUS: LTS0031018
• wikiData: Q104993512