CID 162935810

Details

• Internal ID: 880fc6ff-9bec-4a42-bf7d-044580c4a7cd
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• SMILES (Canonical): CC1CCC(N2C1CCC3(C2)CC4(CCN5C(CCC(C5C4)C)C6=COC=C6)CS3)C7=COC=C7
• SMILES (Isomeric): CC1CCC(N2C1CCC3(C2)CC4(CCN5C(CCC(C5C4)C)C6=COC=C6)CS3)C7=COC=C7
• InChI: InChI=1S/C30H42N2O2S/c1-21-3-6-27(24-9-14-34-17-24)32-19-30(10-7-25(21)32)18-29(20-35-30)11-12-31-26(23-8-13-33-16-23)5-4-22(2)28(31)15-29/h8-9,13-14,16-17,21-22,25-28H,3-7,10-12,15,18-20H2,1-2H3
• InChI Key: OCACYUZYOLPPIT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₂O₂S
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.29669976 g/mol
• Topological Polar Surface Area (TPSA): 58.10 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 7.31
• H-Bond Acceptor: 5
• 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	+	0.9812	98.12%
Caco-2	-	0.7101	71.01%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4300	43.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8448	84.48%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9545	95.45%
P-glycoprotein inhibitior	+	0.7497	74.97%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6603	66.03%
CYP2C9 substrate	-	0.7790	77.90%
CYP2D6 substrate	+	0.4882	48.82%
CYP3A4 inhibition	-	0.8321	83.21%
CYP2C9 inhibition	-	0.7884	78.84%
CYP2C19 inhibition	+	0.5156	51.56%
CYP2D6 inhibition	-	0.6041	60.41%
CYP1A2 inhibition	-	0.7184	71.84%
CYP2C8 inhibition	-	0.5776	57.76%
CYP inhibitory promiscuity	-	0.5834	58.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6843	68.43%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9605	96.05%
Skin irritation	-	0.7638	76.38%
Skin corrosion	-	0.8979	89.79%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9637	96.37%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6230	62.30%
skin sensitisation	-	0.8284	82.84%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6057	60.57%
Acute Oral Toxicity (c)	III	0.5143	51.43%
Estrogen receptor binding	+	0.8552	85.52%
Androgen receptor binding	+	0.6844	68.44%
Thyroid receptor binding	+	0.5666	56.66%
Glucocorticoid receptor binding	-	0.4711	47.11%
Aromatase binding	+	0.5701	57.01%
PPAR gamma	+	0.6324	63.24%
Honey bee toxicity	-	0.8149	81.49%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9617	96.17%

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	97.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.48%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	92.77%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.83%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.84%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.38%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.40%	94.80%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.37%	100.00%
CHEMBL238	Q01959	Dopamine transporter	87.20%	95.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.96%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.33%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.73%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.61%	97.14%
CHEMBL4040	P28482	MAP kinase ERK2	80.58%	83.82%

Plants that contains it

• Nuphar lutea

Cross-Links

• PubChem: 162935810
• LOTUS: LTS0004400
• wikiData: Q105189244