CID 163045738

Details

• Internal ID: eebb3a45-5b6f-4bd6-a968-8b342fc98694
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• SMILES (Canonical): CC1CCC(N2C1CCC3(C2)CC4(CC5C(CCC(N5C(C4)O)C6=COC=C6)C)S(=O)C3)C7=COC=C7
• SMILES (Isomeric): CC1CCC(N2C1CCC3(C2)CC4(CC5C(CCC(N5C(C4)O)C6=COC=C6)C)S(=O)C3)C7=COC=C7
• InChI: InChI=1S/C30H42N2O4S/c1-20-3-5-25(22-8-11-35-15-22)31-18-29(10-7-24(20)31)17-30(37(34)19-29)13-27-21(2)4-6-26(23-9-12-36-16-23)32(27)28(33)14-30/h8-9,11-12,15-16,20-21,24-28,33H,3-7,10,13-14,17-19H2,1-2H3
• InChI Key: UQNOPPBBKWJNHW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₂O₄S
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.28652900 g/mol
• Topological Polar Surface Area (TPSA): 89.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 5.64
• H-Bond Acceptor: 6
• 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	+	0.9252	92.52%
Caco-2	-	0.7964	79.64%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4743	47.43%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.7962	79.62%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9550	95.50%
P-glycoprotein inhibitior	+	0.6644	66.44%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6781	67.81%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	+	0.3785	37.85%
CYP3A4 inhibition	-	0.7763	77.63%
CYP2C9 inhibition	-	0.7495	74.95%
CYP2C19 inhibition	-	0.6596	65.96%
CYP2D6 inhibition	-	0.8610	86.10%
CYP1A2 inhibition	-	0.8028	80.28%
CYP2C8 inhibition	+	0.4821	48.21%
CYP inhibitory promiscuity	-	0.8728	87.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6261	62.61%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9567	95.67%
Skin irritation	-	0.7663	76.63%
Skin corrosion	-	0.9153	91.53%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8772	87.72%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8318	83.18%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6050	60.50%
Acute Oral Toxicity (c)	III	0.6068	60.68%
Estrogen receptor binding	+	0.8389	83.89%
Androgen receptor binding	+	0.6830	68.30%
Thyroid receptor binding	+	0.5426	54.26%
Glucocorticoid receptor binding	+	0.5871	58.71%
Aromatase binding	+	0.5973	59.73%
PPAR gamma	+	0.5641	56.41%
Honey bee toxicity	-	0.8586	85.86%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9535	95.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.42%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.10%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.49%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.79%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.49%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.64%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.50%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.54%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.92%	99.23%

Plants that contains it

• Nuphar lutea

Cross-Links

• PubChem: 163045738
• LOTUS: LTS0050208
• wikiData: Q105277349