Dendocarbin E
PubChem CID: 11065317
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| Compound Synonyms | Dendocarbin E, (5aR,7S,9aS,9bR)-7-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo(e)(2)benzofuran-1,3-dione, (5aR,7S,9aS,9bR)-7-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione, CHEMBL470894, 350986-78-6 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5aR,7S,9aS,9bR)-7-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHYRQBZEYBEIMC-ZVXAKGHKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.733 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.743 |
| Compound Name | Dendocarbin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8332901999999995 |
| Inchi | InChI=1S/C15H20O4/c1-14(2)9-5-4-8-11(13(18)19-12(8)17)15(9,3)7-6-10(14)16/h4,9-11,16H,5-7H2,1-3H3/t9-,10-,11+,15-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC=C3[C@@H]2C(=O)OC3=O)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lamium Galeobdolon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all