Myrrhanolide C
PubChem CID: 42636912
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| Compound Synonyms | Myrrhanolide C, 8-epi-Myrrhanolide B, GOVDXHQBFLNYLG-VQLIFVOLSA-N, (3aS,5S,8S)-3a-Hydroxy-1,5,8-trimethyl-4,5,8,9-tetrahydronaphtho[2,1-b]furan-2,6(3aH,7H)-dione, Naphtho[2,1-b]furan-2,6-dione, 3a,4,5,7,8,9-hexahydro-3a-hydroxy-1,5,8-trimethyl-, (3aS,5S,8S)- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOVDXHQBFLNYLG-VQLIFVOLSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.842 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.431 |
| Compound Name | Myrrhanolide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9261909999999998 |
| Inchi | InChI=1S/C15H18O4/c1-7-4-10-12(11(16)5-7)8(2)6-15(18)13(10)9(3)14(17)19-15/h7-8,18H,4-6H2,1-3H3/t7-,8-,15-/m0/s1 |
| Smiles | C[C@H]1CC2=C([C@H](C[C@]3(C2=C(C(=O)O3)C)O)C)C(=O)C1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients