Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04240"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdf:type | |
| rdfs:label |
"1,2-Hydro-1-Oxy-3,4-Hydro-3-(1-Methoxy-2-Oxy-3,4-Dihydroxypentyl)-8,9-Dihydroxy-7-(Sec-Butyl)-Anthracene"
|
| drugbank:description |
"
experimental
This compound belongs to the anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
Anthracenes
Organic Compounds
Benzenoids
Acenes and Derivatives
Anthracenes
Naphthols and Derivatives
Tetralins
Phenols and Derivatives
Acyloins
Ketones
1,2-Diols
Secondary Alcohols
Enolates
Enols
Ethers
Polyamines
Aldehydes
1-naphthol
tetralin
phenol derivative
acyloin
benzene
secondary alcohol
1,2-diol
polyol
ketone
enolate
polyamine
ether
enol
carbonyl group
aldehyde
alcohol
DXA
logP
3.01
ALOGPS
logS
-3.5
ALOGPS
Water Solubility
1.27e-01 g/l
ALOGPS
logP
3.72
ChemAxon
IUPAC Name
(3R)-7-[(2R)-butan-2-yl]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1,2,3,4-tetrahydroanthracen-1-one
ChemAxon
Traditional IUPAC Name
DXA
ChemAxon
Molecular Weight
430.4908
ChemAxon
Monoisotopic Weight
430.199153314
ChemAxon
SMILES
CC[C@@H](C)C1=C(O)C2=C(O)C3=C(C[C@H](CC3=O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C=C2C=C1
ChemAxon
Molecular Formula
C24H30O7
ChemAxon
InChI
InChI=1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1
ChemAxon
InChIKey
InChIKey=XGORHSPGULYMCV-HHYQQTLHSA-N
ChemAxon
Polar Surface Area (PSA)
124.29
ChemAxon
Refractivity
116.22
ChemAxon
Polarizability
46.15
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
8.87
ChemAxon
pKa (strongest basic)
-3.1
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
5288133
PubChem Substance
46504902
PDB
DXA
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object