CID 162887207

Details

• Internal ID: c81df84d-ab78-4e8a-b929-7f668328dd89
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• SMILES (Canonical): CC1CCC(N2C1CCC3(C2O)CC4(CCN5C(CCC(C5C4)C)C6=COC=C6)S(=O)C3)C7=COC=C7
• SMILES (Isomeric): C[C@H]1CC[C@@H](N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(CCN5[C@@H](CC[C@H]([C@@H]5C4)C)C6=COC=C6)[S@](=O)C3)C7=COC=C7
• InChI: InChI=1S/C30H42N2O4S/c1-20-4-6-26(23-9-14-36-17-23)32-24(20)7-10-29(28(32)33)18-30(37(34)19-29)11-12-31-25(22-8-13-35-16-22)5-3-21(2)27(31)15-30/h8-9,13-14,16-17,20-21,24-28,33H,3-7,10-12,15,18-19H2,1-2H3/t20-,21+,24-,25-,26+,27-,28+,29+,30+,37+/m0/s1
• InChI Key: WSURZQCNTWPWGO-XOEBYKNSSA-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	+	0.9287	92.87%
Caco-2	-	0.7927	79.27%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.3591	35.91%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8067	80.67%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9725	97.25%
P-glycoprotein inhibitior	+	0.6545	65.45%
P-glycoprotein substrate	+	0.6023	60.23%
CYP3A4 substrate	+	0.6897	68.97%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	+	0.3785	37.85%
CYP3A4 inhibition	-	0.8261	82.61%
CYP2C9 inhibition	-	0.7615	76.15%
CYP2C19 inhibition	-	0.6899	68.99%
CYP2D6 inhibition	-	0.8705	87.05%
CYP1A2 inhibition	-	0.8174	81.74%
CYP2C8 inhibition	+	0.5214	52.14%
CYP inhibitory promiscuity	-	0.8741	87.41%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6349	63.49%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9596	95.96%
Skin irritation	-	0.7659	76.59%
Skin corrosion	-	0.9171	91.71%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8693	86.93%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8360	83.60%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6851	68.51%
Acute Oral Toxicity (c)	III	0.6064	60.64%
Estrogen receptor binding	+	0.8349	83.49%
Androgen receptor binding	+	0.7218	72.18%
Thyroid receptor binding	+	0.5381	53.81%
Glucocorticoid receptor binding	+	0.5951	59.51%
Aromatase binding	+	0.5906	59.06%
PPAR gamma	+	0.5552	55.52%
Honey bee toxicity	-	0.8340	83.40%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9700	97.00%

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	99.63%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.61%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.02%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.82%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.42%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.14%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.03%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.28%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.56%	99.23%

Plants that contains it

• Nuphar lutea

Cross-Links

• PubChem: 162887207
• LOTUS: LTS0206696
• wikiData: Q105312131