Albamycin;Cathomycin

Details

• Internal ID: c32a98f8-9615-40fb-a40e-9208a9975b02
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: sodium;4-[[7-(4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate
• SMILES (Canonical): CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)[O-])CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]
• SMILES (Isomeric): CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)[O-])CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]
• InChI: InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1
• InChI Key: WWPRGAYLRGSOSU-UHFFFAOYSA-M
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₅N₂NaO₁₁
• Molecular Weight: 634.60 g/mol
• Exact Mass: 634.21385422 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.00
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

• Novobiocin sodium salt
• 1476-53-5
• Vulcamycin
• Drygard/Biodry
• Sodium albamycin
• Monosodium novobiocin
• Novobiocin monosodium
• Cardelmycin sodium salt
• PA 93 Na salt
• Streptonivicin sodium salt
• Albamycinsodium
• component of Albamycin Capsules
• Antibiotic from Streptomyces spheroides
• Novobiocin, sodium deriv.
• U 6591
• U-6591
• C31H35N2NaO11
• C31-H35-N2-O11.Na
• CHEMBL2079809
• HMS3374H11
• HMS3656A08
• AKOS037645151
• AS-57689
• PD055312
• FT-0673157
• Benzamide, N-[7-[[3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-.alpha.-L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-butenyl)-, monosodium salt
• Benzamide, N-[7-[[3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-.beta.-L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-butenyl)-, monosodium salt
• EN300-123645
• 1021496-62-7
• 7-[(4-Carbamoyloxy-3-hydroxy-6,6-dimethyl-5-methoxytetrahydro-2H-pyran-2-yl)oxy]-3-[4-sodiooxy-3-(3-methyl-2-butenyl)phenylcarbonylamino]-4-hydroxy-8-methylcoumarin
• sodium 4-[(7-{[4-(carbamoyloxy)-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)benzen-1-olate
• sodium;4-[[7-(4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7264	72.64%
Caco-2	-	0.8584	85.84%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4185	41.85%
OATP2B1 inhibitior	+	1.0000	100.00%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.9211	92.11%
MATE1 inhibitior	-	0.9054	90.54%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9656	96.56%
P-glycoprotein inhibitior	+	0.7728	77.28%
P-glycoprotein substrate	+	0.8022	80.22%
CYP3A4 substrate	+	0.7021	70.21%
CYP2C9 substrate	+	0.7872	78.72%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.8442	84.42%
CYP2C9 inhibition	-	0.7306	73.06%
CYP2C19 inhibition	-	0.7152	71.52%
CYP2D6 inhibition	-	0.8625	86.25%
CYP1A2 inhibition	-	0.7680	76.80%
CYP2C8 inhibition	+	0.8115	81.15%
CYP inhibitory promiscuity	-	0.8064	80.64%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5681	56.81%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.9541	95.41%
Skin irritation	-	0.7805	78.05%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	+	0.5085	50.85%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.8459	84.59%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8698	86.98%
Acute Oral Toxicity (c)	III	0.7043	70.43%
Estrogen receptor binding	+	0.8174	81.74%
Androgen receptor binding	+	0.7884	78.84%
Thyroid receptor binding	+	0.5985	59.85%
Glucocorticoid receptor binding	+	0.7703	77.03%
Aromatase binding	+	0.7479	74.79%
PPAR gamma	+	0.7671	76.71%
Honey bee toxicity	-	0.7230	72.30%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9884	98.84%

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	99.63%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.13%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	98.52%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.51%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	95.44%	91.07%
CHEMBL4040	P28482	MAP kinase ERK2	95.21%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.67%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.18%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.09%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.04%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.07%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.44%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.24%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.98%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.04%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.00%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.95%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.47%	89.00%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	86.91%	85.83%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.97%	97.28%
CHEMBL1255126	O15151	Protein Mdm4	85.95%	90.20%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	85.76%	94.01%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.32%	96.90%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.24%	83.57%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.08%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.73%	97.21%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	83.15%	87.50%
CHEMBL2535	P11166	Glucose transporter	81.96%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.69%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.24%	92.88%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.16%	94.42%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.72%	96.00%
CHEMBL4530	P00488	Coagulation factor XIII	80.23%	96.00%

Plants that contains it

• Strychnos nux-vomica

Cross-Links

• PubChem: 54730021
• NPASS: NPC257266