JATAMANIN B
CNP0264454.1 · C10H12O4 · View on COCONUT ↗
Identifiers
| Name | JATAMANIN B |
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| IUPAC Name | (1~{R},3~{S},4~{S},6~{S},7~{S})-4-hydroxy-3-methyl-10-methylene-2,9-dioxatricyclo[4.3.1.0^{3,7}]decan-8-one |
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| COCONUT ID | CNP0264454.1 |
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| InChIKey | BGWXCNUGXLABMC-GKVHRYEBSA-N |
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| InChI | InChI=1S/C10H12O4/c1-4-5-3-6(11)10(2)7(5)8(12)13-9(4)14-10/h5-7,9,11H,1,3H2,2H3/t5-,6+,7-,9+,10-/m1/s1 |
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| SMILES | C=C1[C@H]2OC(=O)[C@H]3[C@@H]1C[C@H](O)[C@@]3(C)O2 |
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Properties
| Molecular Formula | C10H12O4 |
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| Molecular Weight | 196.20 |
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| Exact Mass | 196.07356 |
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| Log P (ALogP) | 0.21 |
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| TPSA | 55.76 |
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| H-Bond Donors / Acceptors | 1 / 4 |
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| Rotatable Bonds | 0 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.44 |
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| NP-likeness | 3.58 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | Iridoids monoterpenoids |
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| Chemical Superclass | Organoheterocyclic compounds |
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| Chemical Class | Oxepanes |
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| Chemical Subclass | Oxepanes |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
