Serinocyclin B

Details

• Internal ID: 31c17a07-c73e-4b1d-80a1-52b8e86d45d4
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (6S,9R,16R,19S,22S,24R)-16-(4-aminobutyl)-24-hydroxy-6,9,19-tris(hydroxymethyl)spiro[1,4,7,10,14,17,20-heptazabicyclo[20.3.0]pentacosane-3,1'-cyclopropane]-2,5,8,11,15,18,21-heptone
• SMILES (Canonical): C1CNC(=O)C(NC(=O)C(NC(=O)C2CC(CN2C(=O)C3(CC3)NC(=O)C(NC(=O)C(NC1=O)CO)CO)O)CO)CCCCN
• SMILES (Isomeric): C1CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CO)CO)O)CO)CCCCN
• InChI: InChI=1S/C27H44N8O11/c28-7-2-1-3-15-21(41)29-8-4-20(40)30-16(11-36)22(42)32-18(13-38)24(44)34-27(5-6-27)26(46)35-10-14(39)9-19(35)25(45)33-17(12-37)23(43)31-15/h14-19,36-39H,1-13,28H2,(H,29,41)(H,30,40)(H,31,43)(H,32,42)(H,33,45)(H,34,44)/t14-,15-,16-,17+,18+,19+/m1/s1
• InChI Key: GWGAXRUGGRQBFQ-VWQYPGANSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄N₈O₁₁
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.31295425 g/mol
• Topological Polar Surface Area (TPSA): 302.00 Ų
• XlogP: -4.70
• Atomic LogP (AlogP): -6.84
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6566	65.66%
Caco-2	-	0.8885	88.85%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4334	43.34%
OATP2B1 inhibitior	-	0.5732	57.32%
OATP1B1 inhibitior	+	0.8646	86.46%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6023	60.23%
P-glycoprotein inhibitior	+	0.6767	67.67%
P-glycoprotein substrate	+	0.7520	75.20%
CYP3A4 substrate	+	0.6373	63.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7087	70.87%
CYP3A4 inhibition	-	0.9744	97.44%
CYP2C9 inhibition	-	0.9364	93.64%
CYP2C19 inhibition	-	0.9161	91.61%
CYP2D6 inhibition	-	0.8982	89.82%
CYP1A2 inhibition	-	0.9001	90.01%
CYP2C8 inhibition	-	0.6576	65.76%
CYP inhibitory promiscuity	-	0.9931	99.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5909	59.09%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9054	90.54%
Skin irritation	-	0.7395	73.95%
Skin corrosion	-	0.9119	91.19%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5771	57.71%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5041	50.41%
skin sensitisation	-	0.8650	86.50%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6870	68.70%
Acute Oral Toxicity (c)	III	0.5276	52.76%
Estrogen receptor binding	+	0.6257	62.57%
Androgen receptor binding	+	0.6490	64.90%
Thyroid receptor binding	-	0.5141	51.41%
Glucocorticoid receptor binding	-	0.5164	51.64%
Aromatase binding	+	0.5952	59.52%
PPAR gamma	+	0.6158	61.58%
Honey bee toxicity	-	0.7648	76.48%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.9421	94.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	98.04%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.50%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.89%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.54%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	92.75%	98.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.58%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.35%	95.50%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.28%	94.66%
CHEMBL4581	P52732	Kinesin-like protein 1	91.26%	93.18%
CHEMBL2996	Q05655	Protein kinase C delta	90.69%	97.79%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.88%	88.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.84%	93.40%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	88.24%	96.11%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.19%	92.32%
CHEMBL228	P31645	Serotonin transporter	86.70%	95.51%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.30%	91.03%
CHEMBL217	P14416	Dopamine D2 receptor	85.20%	95.62%
CHEMBL226	P30542	Adenosine A1 receptor	84.93%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.55%	82.69%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.54%	85.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.23%	95.56%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	84.15%	88.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.50%	91.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.49%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.27%	97.29%
CHEMBL1937	Q92769	Histone deacetylase 2	83.24%	94.75%
CHEMBL1902	P62942	FK506-binding protein 1A	82.99%	97.05%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.80%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.61%	93.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.20%	96.90%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.56%	100.00%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	80.81%	97.98%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24762345
• LOTUS: LTS0168356
• wikiData: Q77624602