CID 73833906

Details

• Internal ID: e9e51728-6816-427f-a988-6e61938b4e6b
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• SMILES (Canonical): CC1CCC(N2C1CCC3(C2)CC4(CCC5C(CCC(N5C4O)C6=COC=C6)C)SC3)C7=COC=C7
• SMILES (Isomeric): CC1CCC(N2C1CCC3(C2)CC4(CCC5C(CCC(N5C4O)C6=COC=C6)C)SC3)C7=COC=C7
• InChI: InChI=1S/C30H42N2O3S/c1-20-3-5-26(22-9-13-34-15-22)31-18-29(11-7-24(20)31)17-30(36-19-29)12-8-25-21(2)4-6-27(32(25)28(30)33)23-10-14-35-16-23/h9-10,13-16,20-21,24-28,33H,3-8,11-12,17-19H2,1-2H3
• InChI Key: GAKRXIIHJWAJNM-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): 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	-	0.7568	75.68%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4449	44.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8048	80.48%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9423	94.23%
P-glycoprotein inhibitior	+	0.6788	67.88%
P-glycoprotein substrate	-	0.5135	51.35%
CYP3A4 substrate	+	0.6718	67.18%
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	+	0.4906	49.06%
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	-	0.9579	95.79%
Skin irritation	-	0.7836	78.36%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7918	79.18%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5791	57.91%
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	-	0.5719	57.19%
Acute Oral Toxicity (c)	III	0.5479	54.79%
Estrogen receptor binding	+	0.8660	86.60%
Androgen receptor binding	+	0.7198	71.98%
Thyroid receptor binding	+	0.5465	54.65%
Glucocorticoid receptor binding	+	0.5752	57.52%
Aromatase binding	+	0.6051	60.51%
PPAR gamma	+	0.6801	68.01%
Honey bee toxicity	-	0.8877	88.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
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	97.12%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.12%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.25%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.85%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.69%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.41%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.25%	91.11%
CHEMBL238	Q01959	Dopamine transporter	85.60%	95.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.28%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.92%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.74%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.73%	97.14%

Plants that contains it

• Nuphar lutea

Cross-Links

• PubChem: 73833906
• LOTUS: LTS0112068
• wikiData: Q105005459