mithramycin SDK

Details

• Internal ID: 072c3f53-c7f5-4dbf-bbf2-e9e91271b9ea
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (1S)-1-[(2S,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-1-methoxybutane-2,3-dione
• InChI: InChI=1S/C51H72O23/c1-18-29(70-34-14-30(43(57)21(4)66-34)71-33-13-28(53)42(56)20(3)65-33)12-26-10-25-11-27(48(64-9)41(55)19(2)52)49(47(61)39(25)46(60)38(26)40(18)54)74-36-16-31(44(58)23(6)68-36)72-35-15-32(45(59)22(5)67-35)73-37-17-51(8,63)50(62)24(7)69-37/h10,12,20-24,27-28,30-37,42-45,48-50,53-54,56-60,62-63H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,42-,43-,44-,45+,48+,49+,50-,51+/m1/s1
• InChI Key: VBBQWKLBPKLXGJ-IIHQHQNCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₂O₂₃
• Molecular Weight: 1053.10 g/mol
• Exact Mass: 1052.44643854 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.60
• H-Bond Acceptor: 23
• H-Bond Donor: 9
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6524	65.24%
Caco-2	-	0.8676	86.76%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4479	44.79%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.8322	83.22%
OATP1B3 inhibitior	+	0.9148	91.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9678	96.78%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	+	0.7815	78.15%
CYP3A4 substrate	+	0.7234	72.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8677	86.77%
CYP3A4 inhibition	-	0.8839	88.39%
CYP2C9 inhibition	-	0.9692	96.92%
CYP2C19 inhibition	-	0.9555	95.55%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.6673	66.73%
CYP2C8 inhibition	+	0.6467	64.67%
CYP inhibitory promiscuity	-	0.9814	98.14%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5670	56.70%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9016	90.16%
Skin irritation	-	0.7644	76.44%
Skin corrosion	-	0.9299	92.99%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7585	75.85%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8919	89.19%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8501	85.01%
Acute Oral Toxicity (c)	III	0.3672	36.72%
Estrogen receptor binding	+	0.8679	86.79%
Androgen receptor binding	+	0.8325	83.25%
Thyroid receptor binding	+	0.7888	78.88%
Glucocorticoid receptor binding	+	0.8751	87.51%
Aromatase binding	+	0.6841	68.41%
PPAR gamma	+	0.8555	85.55%
Honey bee toxicity	-	0.6796	67.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5837	58.37%
Fish aquatic toxicity	+	0.9495	94.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.50%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.86%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.50%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.76%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.33%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.30%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.28%	91.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.87%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.66%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.20%	83.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.04%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.69%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.85%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.72%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.68%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.64%	92.94%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.99%	95.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.06%	97.14%
CHEMBL1951	P21397	Monoamine oxidase A	85.51%	91.49%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.77%	96.21%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.38%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.07%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	81.45%	94.45%
CHEMBL2535	P11166	Glucose transporter	81.19%	98.75%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.17%	96.39%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.08%	91.07%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.88%	85.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.69%	99.17%
CHEMBL4208	P20618	Proteasome component C5	80.55%	90.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.36%	89.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.21%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11643755
• LOTUS: LTS0252053
• wikiData: Q105283147