Lissoclibadin 7

Details

• Internal ID: 22436508-ca52-4a22-8f98-ed824ae89754
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: 4,10-bis[2-(dimethylamino)ethyl]-2,8-dimethoxybenzo[c][1,2,5,6]benzotetrathiocine-1,7-diol
• SMILES (Canonical): CN(C)CCC1=CC(=C(C2=C1SSC3=C(C(=CC(=C3O)OC)CCN(C)C)SS2)O)OC
• SMILES (Isomeric): CN(C)CCC1=CC(=C(C2=C1SSC3=C(C(=CC(=C3O)OC)CCN(C)C)SS2)O)OC
• InChI: InChI=1S/C22H30N2O4S4/c1-23(2)9-7-13-11-15(27-5)17(25)21-19(13)29-32-22-18(26)16(28-6)12-14(8-10-24(3)4)20(22)30-31-21/h11-12,25-26H,7-10H2,1-6H3
• InChI Key: SYDGARHBWHZCIW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀N₂O₄S₄
• Molecular Weight: 514.80 g/mol
• Exact Mass: 514.10884214 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 5.24
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• CHEMBL223616

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9319	93.19%
Caco-2	-	0.5463	54.63%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6269	62.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8346	83.46%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6783	67.83%
P-glycoprotein inhibitior	+	0.6465	64.65%
P-glycoprotein substrate	-	0.7401	74.01%
CYP3A4 substrate	+	0.5526	55.26%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7127	71.27%
CYP3A4 inhibition	-	0.5387	53.87%
CYP2C9 inhibition	-	0.6995	69.95%
CYP2C19 inhibition	-	0.6898	68.98%
CYP2D6 inhibition	-	0.7420	74.20%
CYP1A2 inhibition	-	0.6669	66.69%
CYP2C8 inhibition	-	0.8226	82.26%
CYP inhibitory promiscuity	-	0.7561	75.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6552	65.52%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.8151	81.51%
Skin irritation	-	0.7653	76.53%
Skin corrosion	-	0.9182	91.82%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5990	59.90%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.8393	83.93%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8708	87.08%
Acute Oral Toxicity (c)	III	0.6013	60.13%
Estrogen receptor binding	+	0.7646	76.46%
Androgen receptor binding	+	0.6673	66.73%
Thyroid receptor binding	+	0.6787	67.87%
Glucocorticoid receptor binding	+	0.7078	70.78%
Aromatase binding	+	0.6412	64.12%
PPAR gamma	+	0.7070	70.70%
Honey bee toxicity	-	0.8878	88.78%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5449	54.49%
Fish aquatic toxicity	+	0.9589	95.89%

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	97.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.55%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.22%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	87.02%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.01%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.62%	83.57%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.05%	92.62%
CHEMBL4208	P20618	Proteasome component C5	84.38%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.92%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.47%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.42%	94.73%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.28%	98.11%

Plants that contains it

• Erythroxylum pervillei

Cross-Links

• PubChem: 16116098
• LOTUS: LTS0075878
• wikiData: Q105229921