Metabolite Daunorubicinol

Name
Daunorubicinol
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
V73O8640X8
CAS number
Not Available
Weight
Average: 529.542
Monoisotopic: 529.194796202
Chemical Formula
C27H31NO10
InChI Key
HJEZFVLKJYFNQW-FKKRWUELSA-N
InChI
InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11?,14-,16-,17-,22+,27-/m0/s1
IUPAC Name
(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(1-hydroxyethyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
SMILES
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)O)C(O)=C1C2=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-0009030000-6778e55292a3bfac7242
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0107290000-3f999d089bc504cf2426
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lu-0406950000-43670fcb807a589f07e0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-0109010000-20b3b67084a775bea964
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-0510920000-26e7c1f3c2c162810505
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fu2-0339430000-850cdf663a72e13c1538
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-217.08891
predicted
DeepCCS 1.0 (2019)
[M+H]+218.9138
predicted
DeepCCS 1.0 (2019)
[M+Na]+224.51964
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C12430
ChemSpider
75662
ChEBI
31059
ChEMBL
CHEMBL3544589
Predicted Properties
PropertyValueSource
Water Solubility0.87 mg/mLALOGPS
logP1.13ALOGPS
logP1.01Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)8.21Chemaxon
pKa (Strongest Basic)9.52Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area189 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity133.82 m3·mol-1Chemaxon
Polarizability54.36 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon