CID 75015335

Details

• Internal ID: 285ef1a6-8009-4d64-a087-dec78df87970
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• InChI: InChI=1S/C30H42N2O3S/c1-21-3-5-27(23-9-13-34-15-23)31-18-29(11-7-25(21)31)17-30(36(33)20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-35-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3
• InChI Key: RCEGLXVYHHYXSF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₂O₃S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.29161438 g/mol
• Topological Polar Surface Area (TPSA): 69.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 6.32
• 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	+	0.9823	98.23%
Caco-2	-	0.7571	75.71%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4606	46.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7894	78.94%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9851	98.51%
P-glycoprotein inhibitior	+	0.7453	74.53%
P-glycoprotein substrate	-	0.5878	58.78%
CYP3A4 substrate	+	0.6342	63.42%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	+	0.4777	47.77%
CYP3A4 inhibition	-	0.7905	79.05%
CYP2C9 inhibition	-	0.7910	79.10%
CYP2C19 inhibition	-	0.6384	63.84%
CYP2D6 inhibition	-	0.8264	82.64%
CYP1A2 inhibition	-	0.7328	73.28%
CYP2C8 inhibition	-	0.5711	57.11%
CYP inhibitory promiscuity	-	0.7072	70.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6345	63.45%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9525	95.25%
Skin irritation	-	0.7597	75.97%
Skin corrosion	-	0.9096	90.96%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7649	76.49%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6541	65.41%
skin sensitisation	-	0.8245	82.45%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4627	46.27%
Acute Oral Toxicity (c)	III	0.6228	62.28%
Estrogen receptor binding	+	0.8380	83.80%
Androgen receptor binding	+	0.6952	69.52%
Thyroid receptor binding	+	0.5183	51.83%
Glucocorticoid receptor binding	+	0.5822	58.22%
Aromatase binding	+	0.6227	62.27%
PPAR gamma	+	0.6267	62.67%
Honey bee toxicity	-	0.8990	89.90%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9591	95.91%

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	96.40%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.12%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.66%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.90%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.93%	94.80%
CHEMBL2581	P07339	Cathepsin D	87.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.66%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.55%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.36%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.10%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.04%	85.14%

Plants that contains it

• Nuphar microphylla

Cross-Links

• PubChem: 75015335
• LOTUS: LTS0058599
• wikiData: Q105233587