Nanaomycin C
PubChem CID: 3085139
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| Compound Synonyms | Nanaomycin C, 58286-55-8, 2-[(1R,3S)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide, DTXSID40207016, 1H-Naphtho(2,3-c)pyran-3-acetamide, 3,4,5,10-tetrahydro-9-hydroxy-1-methyl-5,10-dioxo-, (1S-trans)-, 2-((1R,3S)-9-Hydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho(2,3-c)pyran-3-yl)ethanimidate, 2-((1R,3S)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo(g)isochromen-3-yl)acetamide, 2-[(1R,3S)-9-Hydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-3-yl]ethanimidate, DTXCID40129507, CHEBI:204782 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,3S)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C16H15NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VENLWOFOMJQPFA-SFYZADRCSA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.21 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.622 |
| Compound Name | Nanaomycin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 301.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6598657818181817 |
| Inchi | InChI=1S/C16H15NO5/c1-7-13-10(5-8(22-7)6-12(17)19)15(20)9-3-2-4-11(18)14(9)16(13)21/h2-4,7-8,18H,5-6H2,1H3,(H2,17,19)/t7-,8+/m1/s1 |
| Smiles | C[C@@H]1C2=C(C[C@H](O1)CC(=O)N)C(=O)C3=C(C2=O)C(=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euchresta Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients