Encelin
PubChem CID: 72540
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| Compound Synonyms | Encelin, Farinosin, dehydro-, 15569-50-3, NSC 311053, CHEBI:4790, CHEMBL512400, (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione, (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylene-4,4a,9,9a-tetrahydro-3aH-benzo[f]benzofuran-2,6-dione, Eudesma-1,4(14),11(13)-trien-12-oic acid, 8beta-hydroxy-3-oxo-, gamma-lactone, Naphtho(2,3-b)furan-2,6(3H,4H)-dione, 3a,4a,5,8a,9,9a-hexahydro-8a-methyl-3,5-bis(methylene)-, (3aR-(3aalpha,4aalpha,8abeta,9aalpha))-, AC1Q6AZN, (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylene-4,4a,9,9a-tetrahydro-3aH-benzo(f)benzofuran-2,6-dione, (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylidene-4,4a,9,9a-tetrahydro-3aH-benzo(f)(1)benzofuran-2,6-dione, SCHEMBL6420856, BDBM50269625, C09404, Q27106481, 8.beta-Hydroxy-3-oxo-eudesma-1,4(14),11(13)-trien-12-oic acid, .gamma.-lactone, Eudesma-1,4(14),11(13)-trien-12-oic acid, 8beta-hydroxy-3-oxo-, gamma-lactone (8CI), Naphtho(2,3-b)furan-2,6(3H,4H)-dione, 3a,4a,5,8a,9,9a-hexahydro-8a-methyl-3,5-bis(methylene)-, (3aR-(3aalpha,4aalpha,8abeta,9aalpha))-(9CI), Naphtho[2,3-b]furan-2,6(3H,4H)-dione, 3a,4a,5,8a,9,9a-hexahydro-8a-methyl-3,5-bis(methylene)-, (3aR,4aR,8aS,9aR)- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P35354 |
| Iupac Name | (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT31 |
| Xlogp | 2.5 |
| Molecular Formula | C15H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXMUZMFQJGRVFW-NDPMZMCLSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.253 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.159 |
| Compound Name | Encelin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9043979999999996 |
| Inchi | InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3/t10-,11+,13-,15-/m1/s1 |
| Smiles | C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Tuzsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asplenium Septentrionale (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brachylaena Ramiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Colliguaja Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Espeletia Moritziana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Kielmeyera Albopunctata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Myroxylon Pereirae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Nuxia Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Vernonia Leopoldi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all