Natural Product (NP) Details

General Information of the NP (ID: NP3787)
Name
Vancomycin
Synonyms
VANCOMYCIN; Vancocin; Vancoled; 1404-90-6; Vancomycinum; Vancomicina; Vancomycine; VANCOR; Vancomycin HCL; UNII-6Q205EH1VU; 6Q205EH1VU; CHEMBL262777; CHEBI:28001; Vancomycin (USP); Vancomycine [INN-French]; Vancomycinum [INN-Latin]; Vancomicina [INN-Spanish]; HSDB 3262; EINECS 215-772-6; vancomicin; vanomycin; Vancomycin [USP:INN:BAN]; Vancomycin hydrochloride from Streptomyces orientalis; Viomycin derivative; [(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-(2-amino-2-oxo-ethyl)-dichloro-pentahydroxy-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-pentaoxo-[?]carboxylic acid; Glycopeptide Antibiotic; C06689; D00212; Tuberactinomycin Analogue; Prestwick0_000497; Prestwick1_000497; Prestwick2_000497; Mannopeptimycin Glycopeptide; SCHEMBL3177; Chloroorienticin B derivative; Lopac0_001267; N-demethylvancomycin derivative; SPBio_002314; Poly ethylene glycol derivative; CHEMBL3735877; DTXSID0042664; GTPL10932; ACT02696; HY-B0671; Mannopeptimycin glycopeptide analogue; BDBM50335519; s5784; AKOS030526092; CCG-205340; CS-3242; DB00512; SDCCGSBI-0051233.P002; NCGC00162383-04; NCGC00162383-11; 6465-EP1441224A2; 6465-EP2277898A2; 6465-EP2295402A2; 6465-EP2298762A2; 6465-EP2305657A2; 6465-EP2305662A1; 6465-EP2308479A2; 4-Naphthalen-2-ylmethyl-4,5-dihydro-1H-imidazole; 404V906; Q424027; SR-01000076194-5; BRD-K91065602-003-05-5; (2.2Sp,3.5Sa,2.6Sp)-O4.2,C3.4:C5.4,O4.6:C3.5,C2.7-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]; (S)-3,6-Diamino-hexanoic acid {(3S,9S,12S,15S)-3-((S)-6-hydroxy-2-imino-hexahydro-pyrimidin-4-yl)-9,12-bis-hydroxymethyl-2,5,8,11,14-pentaoxo-6-[1-ureido-meth-(Z)-ylidene]-1,4,7,10,13pentaaza-cyclohexadec-15-yl}-amide
    Click to Show/Hide
Species Origin Amycolatopsis orientalis ...     Click to Show/Hide
Amycolatopsis orientalis
SuperKingdom: Bacteria
Phylum: Actinobacteria
Class: Actinomycetia
Order: Pseudonocardiales
Family: Pseudonocardiaceae
Genus: Amycolatopsis
Species: Amycolatopsis orientalis
Disease Bacterial infection [ICD-11: 1A00-1C4Z] Approved [1]
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -6.291
 
MDCK Permeability
 -5.694
 
PAMPA
 +++
 
HIA
 +
 
Distribution
VDss
 -0.159
 
PPB
 73.1%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 - - -
CYP2C19 inhibitor
 - - -
CYP2C19 substrate
 +
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 - - -
CYP2D6 inhibitor
 - - -
CYP2D6 substrate
 - - -
CYP3A4 inhibitor
 - - -
CYP3A4 substrate
 - - -
CYP2B6 inhibitor
 - - -
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 - - -
HLM Stability
 ++
 
Excretion
CLplasma
 -0.112
 
T1/2
 5.265
Toxicity
DILI
 +++
 
Rat Oral Acute Toxicity
 - - -
 
FDAMDD
 ++
 
Respiratory
 -
 
Human Hepatotoxicity
 +++
 
Ototoxicity
 +++
 
Drug-induced Nephrotoxicity
 +++
 
Drug-induced Neurotoxicity
 - -
 
Hematotoxicity
 - -
 
Genotoxicity
 +++
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
    Click to Show/Hide
    Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product
Formula
C66H75Cl2N9O24
PubChem CID
14969
Canonical SMILES
CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
InChI
1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
InChIKey
MYPYJXKWCTUITO-LYRMYLQWSA-N
CAS Number
CAS 1404-90-6
ChEBI ID
CHEBI:28001
TTD Drug ID
D0B1IV
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Adverse Effect can be Decreased by This NP
          Cisplatin      Bladder cancer     Click to Show/Hide the Molecular Data of This Drug
                 Decreasing Adverse Drug Reaction     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Biological
                    Regulation		 Reduction Cisplatin-induced lipid peroxidation
                    In-vivo Model Healthy adult male albino rats (8-10 weeks old; weighing 120-180 g) of Wistar strain were used in this study.
                    Experimental
                    Result(s)		 Vanillic acid is a potential antioxidant that reduce cisplatin nephrotoxicity and can be as a combinatorial regimen in cancer chemotherapy.
References
Reference 1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
Reference 2 Nephroprotective effect of vanillic acid against cisplatin induced nephrotoxicity in wistar rats: a biochemical and molecular study. Environ Toxicol Pharmacol. 2015 Jan;39(1):392-404.
 Download Picture         KEGG Link