Nanaomycin E
PubChem CID: 175109
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| Compound Synonyms | Nanaomycin E, 72660-52-7, DTXSID50222977, 4a,10a-Epoxy-1H-naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-9-hydroxy-1-methyl-5,10-dioxo-, (1S-(1alpha,3beta,4abeta,10abeta))-, 2-[(1R,10S,11S,13R)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid, 4a,10a-Epoxy-1H-naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-5,10-dioxo-9-hydroxy-1-methyl-, (1S-(1-alpha,3-beta,4a-beta,10a-beta))-, 2-((1R,10S,11S,13R)-7-Hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo(8.4.1.0,.0,)pentadeca-3(8),4,6-trien-13-yl)acetate, 2-((1R,10S,11S,13R)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo(8.4.1.01,10.03,8)pentadeca-3(8),4,6-trien-13-yl)acetic acid, 2-[(1R,10S,11S,13R)-7-Hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.0,.0,]pentadeca-3(8),4,6-trien-13-yl]acetate, DTXCID80145468, CHEBI:198596, SVGOJJZXRJJDLY-IUFZWFJJSA-N |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(1R,10S,11S,13R)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C16H14O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVGOJJZXRJJDLY-IUFZWFJJSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.431 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.683 |
| Compound Name | Nanaomycin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 318.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.384736078260869 |
| Inchi | InChI=1S/C16H14O7/c1-7-16-14(21)12-9(3-2-4-10(12)17)13(20)15(16,23-16)6-8(22-7)5-11(18)19/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8-,15-,16+/m0/s1 |
| Smiles | C[C@H]1[C@@]23C(=O)C4=C(C=CC=C4O)C(=O)[C@@]2(O3)C[C@@H](O1)CC(=O)O |
| Nring | 4.0 |
| 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