CID 163017652

Details

• Internal ID: 5cfdd825-0e3f-44ce-a34c-2034e33474ed
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• SMILES (Canonical): CC1CCC(N2C1CCC3(C2O)CC4(CC5C(CCC(N5C(C4)O)C6=COC=C6)C)CS3)C7=COC=C7
• SMILES (Isomeric): C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(C[C@H]5[C@@H](CC[C@H](N5[C@@H](C4)O)C6=COC=C6)C)CS3)C7=COC=C7
• InChI: InChI=1S/C30H42N2O4S/c1-19-3-6-25(22-9-12-36-16-22)32-23(19)7-10-30(28(32)34)17-29(18-37-30)13-26-20(2)4-5-24(21-8-11-35-15-21)31(26)27(33)14-29/h8-9,11-12,15-16,19-20,23-28,33-34H,3-7,10,13-14,17-18H2,1-2H3/t19-,20-,23+,24+,25+,26+,27-,28-,29-,30+/m1/s1
• InChI Key: BPBMDHGNEVKPOE-XKCSGWQSSA-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): 98.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.94
• 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	+	0.9558	95.58%
Caco-2	-	0.8030	80.30%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4937	49.37%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8192	81.92%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7349	73.49%
BSEP inhibitior	+	0.8857	88.57%
P-glycoprotein inhibitior	+	0.6565	65.65%
P-glycoprotein substrate	-	0.5285	52.85%
CYP3A4 substrate	+	0.6874	68.74%
CYP2C9 substrate	-	0.7991	79.91%
CYP2D6 substrate	-	0.7530	75.30%
CYP3A4 inhibition	-	0.8241	82.41%
CYP2C9 inhibition	-	0.8188	81.88%
CYP2C19 inhibition	-	0.6985	69.85%
CYP2D6 inhibition	-	0.8467	84.67%
CYP1A2 inhibition	-	0.8784	87.84%
CYP2C8 inhibition	+	0.5346	53.46%
CYP inhibitory promiscuity	-	0.9123	91.23%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6464	64.64%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9502	95.02%
Skin irritation	-	0.7922	79.22%
Skin corrosion	-	0.9285	92.85%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.9125	91.25%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.8464	84.64%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5852	58.52%
Acute Oral Toxicity (c)	III	0.5743	57.43%
Estrogen receptor binding	+	0.8202	82.02%
Androgen receptor binding	+	0.7168	71.68%
Thyroid receptor binding	+	0.5396	53.96%
Glucocorticoid receptor binding	+	0.5550	55.50%
Aromatase binding	+	0.6048	60.48%
PPAR gamma	+	0.6517	65.17%
Honey bee toxicity	-	0.8734	87.34%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9631	96.31%

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	96.17%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	89.04%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.00%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.80%	91.11%
CHEMBL238	Q01959	Dopamine transporter	86.53%	95.88%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.96%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.50%	97.14%
CHEMBL2581	P07339	Cathepsin D	84.27%	98.95%

Plants that contains it

• Nuphar lutea

Cross-Links

• PubChem: 163017652
• LOTUS: LTS0191100
• wikiData: Q104941401