Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04431"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the trihexoses. These are trisaccharides containing three hexose carbohydrates.
Trihexoses
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Trisaccharides
Cyclic Glycopeptides and Derivatives
O-glycosyl Compounds
N-acyl-alpha Amino Acids and Derivatives
Alpha Amino Acid Amides
Diarylethers
Amino Sugars
Phenol Ethers
Resorcinols
Alkyl Aryl Ethers
Chlorobenzenes
Oxanes
Aryl Chlorides
Primary Carboxylic Acid Amides
Secondary Alcohols
Secondary Carboxylic Acid Amides
1,2-Diols
Dialkyl Ethers
Carboxylic Acids
Enolates
Acetals
Polyamines
Primary Alcohols
Enols
Organochlorides
cyclic glycopeptide
cyclic alpha peptide
n-acyl-alpha amino acid or derivative
o-glycosyl compound
glycosyl compound
alpha-amino acid amide
diaryl ether
alpha-amino acid or derivative
amino sugar
phenol ether
resorcinol
chlorobenzene
phenol derivative
alkyl aryl ether
benzene
oxane
aryl chloride
aryl halide
1,2-diol
primary carboxylic acid amide
secondary carboxylic acid amide
polyol
carboxamide group
secondary alcohol
acetal
enol
dialkyl ether
primary alcohol
ether
enolate
carboxylic acid
carboxylic acid derivative
polyamine
organohalogen
organochloride
amine
alcohol
organonitrogen compound
logP
1.16
ALOGPS
logS
-4.8
ALOGPS
Water Solubility
2.82e-02 g/l
ALOGPS
logP
-4.8
ChemAxon
IUPAC Name
(2R,3S,4R,6R)-6-{[(1R,2R,18R,19R,22R,25S,28R,40R)-48-{[(2R,3S,4R,5R,6S)-3-{[(2R,4S,5R,6S)-4-azaniumyl-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-40-carboxy-47,49-dichloro-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylazaniumyl)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaen-2-yl]oxy}-3-hydroxy-2,4-dimethyloxan-4-aminium
ChemAxon
Traditional IUPAC Name
(2R,3S,4R,6R)-6-{[(1R,2R,18R,19R,22R,25S,28R,40R)-48-{[(2R,3S,4R,5R,6S)-3-{[(2R,4S,5R,6S)-4-aminio-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-40-carboxy-47,49-dichloro-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylaminio)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaen-2-yl]oxy}-3-hydroxy-2,4-dimethyloxan-4-aminium
ChemAxon
Molecular Weight
1595.461
ChemAxon
Monoisotopic Weight
1593.548303548
ChemAxon
SMILES
C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=CC4=CC(OC5=CC=C(C=C5Cl)[C@@H](O[C@H]5C[C@@](C)([NH3+])[C@H](O)[C@@H](C)O5)[C@H]5NC(=O)[C@H](NC(=O)[C@H]4NC(=O)[C@@H](CC(N)=O)NC1=O)C1=CC=C(O)C(=C1)C1=C(O)C=C(O)C=C1[C@@H](NC5=O)C(O)=O)=C3O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)C(Cl)=C2
ChemAxon
Molecular Formula
C73H91Cl2N10O26
ChemAxon
InChI
InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p+3/t27-,28+,38+,39-,46+,48+,49-,51-,52+,53-,54-,55-,56-,57+,58-,59-,61+,62-,63+,71-,72-,73+/m1/s1
ChemAxon
InChIKey
InChIKey=XJHXLMVKYIVZTE-NKSLQJBJSA-Q
ChemAxon
Polar Surface Area (PSA)
582.79
ChemAxon
Refractivity
416.26
ChemAxon
Polarizability
155.82
ChemAxon
Rotatable Bond Count
15
ChemAxon
H Bond Acceptor Count
24
ChemAxon
H Bond Donor Count
20
ChemAxon
pKa (strongest acidic)
2.98
ChemAxon
pKa (strongest basic)
10.19
ChemAxon
Physiological Charge
2
ChemAxon
Number of Rings
11
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936975
PubChem Substance
46507056
PDB
VAX
"
|
| rdfs:label |
"4-Epi-Vancosaminyl Derivative of Vancomycin"
|
| owl:sameAs | |
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object