daunorubicin semiquinone radicals - Compound Summary (CID 2958)
generated by one-electron reduction using xanthine oxidase
  Table of Contents
 Drug and Chemical Information: (Total:1)
 BioActivity Results:
Tested in BioAssays: All: 75 Active: 62 Inactive: 11
BioActivity Summary: This Compound with Similar Compounds
AID: 330 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model P388 Leukemia (intraperitoneal) in CD2F1 (CDF1) mice
AID: 328 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model P388 Leukemia (intraperitoneal) in B6D2F1 (BDF1) mice
AID: 248 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model L1210 Leukemia (intraperitoneal) in B6D2F1 (BDF1) mice
AID: 192 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model B16 Melanoma (intraperitoneal) in B6D2F1 (BDF1) mice
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 Properties Computed from Structure:
| Molecular Weight | 527.51986 [g/mol] | | Molecular Formula | C27H29NO10 | | XLogP3 | 1.8 | | H-Bond Donor | 5 | | H-Bond Acceptor | 11 | | Rotatable Bond Count | 4 | | Tautomer Count | 54 | | Exact Mass | 527.179146 | | MonoIsotopic Mass | 527.179146 | | Topological Polar Surface Area | 186 | | Heavy Atom Count | 38 | | Formal Charge | 0 | | Complexity | 960 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 0 | | Undefined Atom StereoCenter Count | 6 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9, 11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Canonical SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O) C)O)N)O
InChI: InChI=1S/C27H29NO10/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/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
InChIKey: STQGQHZAVUOBTE-UHFFFAOYSA-N
Compound Information:
 Substance Information:
Substances:
All: 66 Links Same structure: 30 Links Mixture: 36 LinksCategory: [for same structure substances]
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  |  | Compound ID | 2958 |
| | Molecular Weight | 527.51986 [g/mol] |
| | Molecular Formula | C27H29NO10 |
| | XLogP3 | 1.8 |
| | H-Bond Donor | 5 |
| | H-Bond Acceptor | 11 |
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Literature
Reason: 3D generation disallowed.