Sansanmycin G

Details

• Internal ID: 1cc1ba12-f0ae-4759-badc-aeb2310c61ea
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C44H55N9O11/c1-22(2)15-31(47-42(62)48-33(41(60)61)18-25-20-45-30-10-8-7-9-28(25)30)37(57)50-36(38(58)46-21-27-19-34(55)40(64-27)53-14-13-35(56)49-43(53)63)23(3)52(6)39(59)32-17-24-16-26(54)11-12-29(24)44(4,5)51-32/h7-14,16,20-23,31-34,36,40,45,51,54-55H,15,17-19H2,1-6H3,(H,46,58)(H,50,57)(H,60,61)(H2,47,48,62)(H,49,56,63)/b27-21+/t23?,31?,32?,33?,34-,36?,40-/m1/s1
• InChI Key: RNOSXLHLTATAOQ-UBZNAUPSSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₅N₉O₁₁
• Molecular Weight: 886.00 g/mol
• Exact Mass: 885.40210360 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 15

Synonyms

• CHEMBL2204374

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8621	86.21%
Caco-2	-	0.8670	86.70%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3948	39.48%
OATP2B1 inhibitior	-	0.5798	57.98%
OATP1B1 inhibitior	+	0.8063	80.63%
OATP1B3 inhibitior	+	0.9329	93.29%
MATE1 inhibitior	-	0.9046	90.46%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8338	83.38%
P-glycoprotein inhibitior	+	0.7512	75.12%
P-glycoprotein substrate	+	0.8470	84.70%
CYP3A4 substrate	+	0.7556	75.56%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8447	84.47%
CYP3A4 inhibition	-	0.6466	64.66%
CYP2C9 inhibition	-	0.7368	73.68%
CYP2C19 inhibition	-	0.7447	74.47%
CYP2D6 inhibition	-	0.8736	87.36%
CYP1A2 inhibition	-	0.7709	77.09%
CYP2C8 inhibition	+	0.7866	78.66%
CYP inhibitory promiscuity	-	0.7923	79.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5077	50.77%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9073	90.73%
Skin irritation	-	0.7810	78.10%
Skin corrosion	-	0.9262	92.62%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3898	38.98%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8567	85.67%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8905	89.05%
Acute Oral Toxicity (c)	III	0.5975	59.75%
Estrogen receptor binding	+	0.8062	80.62%
Androgen receptor binding	+	0.7493	74.93%
Thyroid receptor binding	+	0.6343	63.43%
Glucocorticoid receptor binding	+	0.6482	64.82%
Aromatase binding	+	0.6306	63.06%
PPAR gamma	+	0.7897	78.97%
Honey bee toxicity	-	0.6322	63.22%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9360	93.60%

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%
CHEMBL3837	P07711	Cathepsin L	99.45%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.24%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.71%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.92%	89.00%
CHEMBL236	P41143	Delta opioid receptor	94.70%	99.35%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.17%	88.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.91%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.20%	93.56%
CHEMBL255	P29275	Adenosine A2b receptor	92.16%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.62%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.36%	99.17%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	91.27%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	89.81%	91.19%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.76%	93.10%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.91%	91.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.54%	85.11%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.97%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.24%	100.00%
CHEMBL2535	P11166	Glucose transporter	86.11%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.71%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.65%	96.47%
CHEMBL5028	O14672	ADAM10	85.40%	97.50%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	84.84%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.28%	83.10%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.16%	95.56%
CHEMBL237	P41145	Kappa opioid receptor	82.77%	98.10%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.66%	82.86%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.56%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.33%	95.89%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.81%	92.29%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.39%	98.33%
CHEMBL4072	P07858	Cathepsin B	81.36%	93.67%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.28%	99.15%
CHEMBL217	P14416	Dopamine D2 receptor	81.22%	95.62%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.00%	94.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.64%	89.50%
CHEMBL1937	Q92769	Histone deacetylase 2	80.61%	94.75%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.23%	95.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.12%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71454056
• LOTUS: LTS0010881
• wikiData: Q105241687