Dendocarbin J
PubChem CID: 10334643
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| Compound Synonyms | Dendocarbin J, (1S,4R,5aS,9aS)-1-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo(e)(2)benzofuran-3-one, (1S,4R,5aS,9aS)-1-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one, CHEMBL500860, 350986-83-3 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,5aS,9aS)-1-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUUGSOPITUNJLM-XSAQDOAFSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.468 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.182 |
| Compound Name | Dendocarbin J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3287242000000004 |
| Inchi | InChI=1S/C17H26O4/c1-5-20-15-13-12(14(19)21-15)10(18)9-11-16(2,3)7-6-8-17(11,13)4/h10-11,15,18H,5-9H2,1-4H3/t10-,11+,15+,17+/m1/s1 |
| Smiles | CCO[C@@H]1C2=C([C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)C(=O)O1 |
| 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