Sansanmycin

Details

• Internal ID: b8e4663c-33e7-4825-9c63-17afee65c991
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C40H49N9O11S/c1-21(48(2)36(55)27(41)16-22-7-6-8-24(50)15-22)33(35(54)43-20-25-18-31(51)37(60-25)49-13-11-32(52)46-40(49)59)47-34(53)29(12-14-61-3)44-39(58)45-30(38(56)57)17-23-19-42-28-10-5-4-9-26(23)28/h4-11,13,15,19-21,27,29-31,33,37,42,50-51H,12,14,16-18,41H2,1-3H3,(H,43,54)(H,47,53)(H,56,57)(H2,44,45,58)(H,46,52,59)/b25-20+/t21?,27?,29?,30?,31-,33?,37-/m1/s1
• InChI Key: JTNZPPUDLUHMKK-OXOXDDDLSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₉N₉O₁₁S
• Molecular Weight: 863.90 g/mol
• Exact Mass: 863.32722459 g/mol
• Topological Polar Surface Area (TPSA): 323.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -0.02
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 18

Synonyms

• Sansanmycin A
• CHEMBL1910804
• Dereplicator Identification - Sansanmycin;_Sansanmycin_A

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8257	82.57%
Caco-2	-	0.8754	87.54%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3954	39.54%
OATP2B1 inhibitior	-	0.7135	71.35%
OATP1B1 inhibitior	+	0.8176	81.76%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8311	83.11%
BSEP inhibitior	+	0.9079	90.79%
P-glycoprotein inhibitior	+	0.7476	74.76%
P-glycoprotein substrate	+	0.8539	85.39%
CYP3A4 substrate	+	0.7496	74.96%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8496	84.96%
CYP3A4 inhibition	-	0.5974	59.74%
CYP2C9 inhibition	-	0.7667	76.67%
CYP2C19 inhibition	-	0.7992	79.92%
CYP2D6 inhibition	-	0.8858	88.58%
CYP1A2 inhibition	-	0.7974	79.74%
CYP2C8 inhibition	+	0.7690	76.90%
CYP inhibitory promiscuity	-	0.9022	90.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5492	54.92%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9116	91.16%
Skin irritation	-	0.7706	77.06%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6512	65.12%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5553	55.53%
skin sensitisation	-	0.8585	85.85%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8136	81.36%
Acute Oral Toxicity (c)	III	0.6077	60.77%
Estrogen receptor binding	+	0.8166	81.66%
Androgen receptor binding	+	0.7456	74.56%
Thyroid receptor binding	+	0.6124	61.24%
Glucocorticoid receptor binding	+	0.6397	63.97%
Aromatase binding	+	0.6311	63.11%
PPAR gamma	+	0.7934	79.34%
Honey bee toxicity	-	0.6219	62.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9055	90.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.39%	96.09%
CHEMBL236	P41143	Delta opioid receptor	99.20%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.03%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.94%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.75%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.67%	91.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	97.51%	88.56%
CHEMBL1914	P06276	Butyrylcholinesterase	96.29%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.36%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.75%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	92.78%	98.59%
CHEMBL340	P08684	Cytochrome P450 3A4	92.13%	91.19%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.52%	98.33%
CHEMBL2535	P11166	Glucose transporter	90.73%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	90.39%	90.20%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.32%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.26%	93.56%
CHEMBL233	P35372	Mu opioid receptor	90.17%	97.93%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.23%	92.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.10%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.88%	95.93%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	88.81%	82.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.85%	95.89%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.55%	83.10%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.59%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.85%	97.64%
CHEMBL4072	P07858	Cathepsin B	85.60%	93.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.55%	85.14%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.47%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.12%	93.40%
CHEMBL5028	O14672	ADAM10	84.57%	97.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.25%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	84.18%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.78%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.11%	99.15%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.71%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.58%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.54%	85.11%
CHEMBL221	P23219	Cyclooxygenase-1	80.79%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.34%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57395472
• LOTUS: LTS0264807
• wikiData: Q75064898