CID 163019689

Details

• Internal ID: 1bb80736-15c4-489d-a82c-e20063b0e9ca
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• SMILES (Canonical): CC1CCC(N2C1CCC3(C2O)CC4(CC5C(CCC(N5C(C4)O)C6=COC=C6)C)S(=O)C3)C7=COC=C7
• SMILES (Isomeric): CC1CCC(N2C1CCC3(C2O)CC4(CC5C(CCC(N5C(C4)O)C6=COC=C6)C)S(=O)C3)C7=COC=C7
• InChI: InChI=1S/C30H42N2O5S/c1-19-3-6-25(22-9-12-37-16-22)32-23(19)7-10-29(28(32)34)17-30(38(35)18-29)13-26-20(2)4-5-24(21-8-11-36-15-21)31(26)27(33)14-30/h8-9,11-12,15-16,19-20,23-28,33-34H,3-7,10,13-14,17-18H2,1-2H3
• InChI Key: FHQFHRASDOFLIP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₂O₅S
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.28144362 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.96
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9415	94.15%
Caco-2	-	0.8162	81.62%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4201	42.01%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8171	81.71%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9290	92.90%
P-glycoprotein inhibitior	+	0.6465	64.65%
P-glycoprotein substrate	-	0.5071	50.71%
CYP3A4 substrate	+	0.6780	67.80%
CYP2C9 substrate	-	0.6006	60.06%
CYP2D6 substrate	-	0.7692	76.92%
CYP3A4 inhibition	-	0.7437	74.37%
CYP2C9 inhibition	-	0.7806	78.06%
CYP2C19 inhibition	-	0.7065	70.65%
CYP2D6 inhibition	-	0.8678	86.78%
CYP1A2 inhibition	-	0.8062	80.62%
CYP2C8 inhibition	+	0.5319	53.19%
CYP inhibitory promiscuity	-	0.9099	90.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6227	62.27%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9495	94.95%
Skin irritation	-	0.7673	76.73%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8313	83.13%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8314	83.14%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.6877	68.77%
Acute Oral Toxicity (c)	III	0.5921	59.21%
Estrogen receptor binding	+	0.8112	81.12%
Androgen receptor binding	+	0.7245	72.45%
Thyroid receptor binding	+	0.5135	51.35%
Glucocorticoid receptor binding	+	0.5943	59.43%
Aromatase binding	+	0.5980	59.80%
PPAR gamma	+	0.5632	56.32%
Honey bee toxicity	-	0.8580	85.80%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9727	97.27%

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	96.71%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.13%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.23%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.24%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.54%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.15%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.57%	86.33%

Plants that contains it

• Nuphar lutea

Cross-Links

• PubChem: 163019689
• LOTUS: LTS0045590
• wikiData: Q104995397