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Record Information
Version2.0
Created at2021-01-06 06:57:30 UTC
Updated at2021-07-15 17:36:59 UTC
NP-MRD IDNP0021681
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Acetyldaunomycin
Provided ByNPAtlasNPAtlas Logo
DescriptionN-Acetyldaunomycin is also known as N-acetyldaunorubicin. N-Acetyldaunomycin is found in Streptomyces. Based on a literature review very few articles have been published on N-Acetyldaunomycin.
Structure
Data?1624506906
Synonyms
ValueSource
N-AcetyldaunorubicinMeSH
N-Acetyldaunomycin, hydrochloride, (8S-cis)-isomerMeSH
Chemical FormulaC29H31NO11
Average Mass569.5630 Da
Monoisotopic Mass569.18971 Da
IUPAC NameN-[(2R,3S,4R,6S)-6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide
Traditional NameN-[(2R,3S,4R,6S)-6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide
CAS Registry NumberNot Available
SMILES
COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](OC4CC(NC(C)=O)C(O)C(C)O4)C3=C1O)C(C)=O)C2=O
InChI Identifier
InChI=1S/C29H31NO11/c1-11-24(33)16(30-13(3)32)8-19(40-11)41-18-10-29(38,12(2)31)9-15-21(18)28(37)23-22(26(15)35)25(34)14-6-5-7-17(39-4)20(14)27(23)36/h5-7,11,16,18-19,24,33,35,37-38H,8-10H2,1-4H3,(H,30,32)/t11?,16?,18-,19?,24?,29-/m0/s1
InChI KeyUCEMIGLIQIYVAH-JEEWRSNPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.82ALOGPS
logP2.14ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)8.02ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area188.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity142.34 m³·mol⁻¹ChemAxon
Polarizability58.7 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA019453
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23142141
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24191042
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References