Sansanmycin J

Details

• Internal ID: ab416508-b1ba-4087-83a3-6b21e4a15f17
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(3S)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CC(C(C(=O)NC=C1CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O
• SMILES (Isomeric): C[C@@H]([C@@H](C(=O)N/C=C\1/C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)[C@H](CCSC)NC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)N(C)C(=O)[C@@H]4CC5=C(CN4)C=CC(=C5)O
• InChI: InChI=1S/C39H48N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)9-6-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-12-10-31(51)44-39(47)58)45-33(52)27(11-13-60-3)42-38(57)43-29(37(55)56)14-21-4-7-24(48)8-5-21/h4-10,12,15,19-20,27-30,32,36,40,48-50H,11,13-14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b26-19-/t20-,27-,28-,29-,30+,32-,36+/m0/s1
• InChI Key: WYJXDKVIFSVYLG-VVPUSWRQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₈N₈O₁₂S
• Molecular Weight: 852.90 g/mol
• Exact Mass: 852.31124017 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -0.65
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8662	86.62%
Caco-2	-	0.8725	87.25%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4101	41.01%
OATP2B1 inhibitior	-	0.7126	71.26%
OATP1B1 inhibitior	+	0.7824	78.24%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7811	78.11%
BSEP inhibitior	+	0.8226	82.26%
P-glycoprotein inhibitior	+	0.7444	74.44%
P-glycoprotein substrate	+	0.8500	85.00%
CYP3A4 substrate	+	0.7355	73.55%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8475	84.75%
CYP3A4 inhibition	-	0.5704	57.04%
CYP2C9 inhibition	-	0.7439	74.39%
CYP2C19 inhibition	-	0.8358	83.58%
CYP2D6 inhibition	-	0.8647	86.47%
CYP1A2 inhibition	-	0.7912	79.12%
CYP2C8 inhibition	+	0.7428	74.28%
CYP inhibitory promiscuity	-	0.8709	87.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5702	57.02%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9115	91.15%
Skin irritation	-	0.7665	76.65%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4165	41.65%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	-	0.8627	86.27%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7744	77.44%
Acute Oral Toxicity (c)	III	0.6172	61.72%
Estrogen receptor binding	+	0.8302	83.02%
Androgen receptor binding	+	0.7598	75.98%
Thyroid receptor binding	+	0.5666	56.66%
Glucocorticoid receptor binding	+	0.5562	55.62%
Aromatase binding	+	0.6110	61.10%
PPAR gamma	+	0.7731	77.31%
Honey bee toxicity	-	0.6318	63.18%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9256	92.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL236	P41143	Delta opioid receptor	99.00%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.95%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.66%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.12%	93.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.41%	92.29%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.85%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.61%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.58%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.49%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.19%	90.08%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	91.12%	85.11%
CHEMBL2568	P06737	Liver glycogen phosphorylase	91.10%	96.92%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.08%	91.71%
CHEMBL4072	P07858	Cathepsin B	90.95%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	90.15%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.10%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	89.47%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.13%	95.56%
CHEMBL2514	O95665	Neurotensin receptor 2	87.03%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.38%	95.00%
CHEMBL255	P29275	Adenosine A2b receptor	86.10%	98.59%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.65%	95.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.87%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.63%	89.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.39%	97.28%
CHEMBL226	P30542	Adenosine A1 receptor	82.04%	95.93%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.99%	98.05%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.74%	98.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.57%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.86%	89.00%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	80.76%	80.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.05%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588228
• LOTUS: LTS0104439
• wikiData: Q105153560