CID 163000453

Details

• Internal ID: 0123ddb1-a709-4110-86ef-e6609a3fceb7
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• SMILES (Canonical): CC1CCC(N2C1CCC3(C2)CC4(CCC5C(CCC(N5C4O)C6=COC=C6)C)CS3)C7=COC=C7
• SMILES (Isomeric): C[C@@H]1CC[C@H](N2[C@H]1CC[C@]3(C2)C[C@@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)CS3)C7=COC=C7
• InChI: InChI=1S/C30H42N2O3S/c1-20-3-5-26(22-9-13-34-15-22)31-18-30(12-8-24(20)31)17-29(19-36-30)11-7-25-21(2)4-6-27(32(25)28(29)33)23-10-14-35-16-23/h9-10,13-16,20-21,24-28,33H,3-8,11-12,17-19H2,1-2H3/t20-,21-,24+,25+,26+,27+,28-,29+,30-/m1/s1
• InChI Key: ZFCDKQHPFKXNGM-YMIHBEBRSA-N
• Popularity: 1 reference 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): 78.30 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.62
• 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	+	0.9633	96.33%
Caco-2	-	0.7544	75.44%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4449	44.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8202	82.02%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9369	93.69%
P-glycoprotein inhibitior	+	0.6734	67.34%
P-glycoprotein substrate	-	0.5093	50.93%
CYP3A4 substrate	+	0.6657	66.57%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	+	0.3883	38.83%
CYP3A4 inhibition	-	0.7837	78.37%
CYP2C9 inhibition	-	0.7413	74.13%
CYP2C19 inhibition	-	0.6047	60.47%
CYP2D6 inhibition	-	0.7748	77.48%
CYP1A2 inhibition	-	0.7814	78.14%
CYP2C8 inhibition	+	0.5245	52.45%
CYP inhibitory promiscuity	-	0.8282	82.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6851	68.51%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9604	96.04%
Skin irritation	-	0.7836	78.36%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7825	78.25%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6291	62.91%
skin sensitisation	-	0.8493	84.93%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.4684	46.84%
Acute Oral Toxicity (c)	III	0.5479	54.79%
Estrogen receptor binding	+	0.8685	86.85%
Androgen receptor binding	+	0.7041	70.41%
Thyroid receptor binding	+	0.5480	54.80%
Glucocorticoid receptor binding	+	0.5816	58.16%
Aromatase binding	+	0.6089	60.89%
PPAR gamma	+	0.6797	67.97%
Honey bee toxicity	-	0.8784	87.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9739	97.39%

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	97.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.90%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.27%	89.00%
CHEMBL238	Q01959	Dopamine transporter	90.95%	95.88%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.46%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.07%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.26%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.77%	97.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.02%	86.33%

Plants that contains it

• Nuphar lutea

Cross-Links

• PubChem: 163000453
• LOTUS: LTS0171410
• wikiData: Q105373993