Douglanin
PubChem CID: 12309334
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| Compound Synonyms | douglanin, 16886-36-5, (3aS,5aR,6S,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one, (3aS)-3abeta,4,5,5a,6,7,9abeta,9balpha-Octahydro-6beta-hydroxy-5aalpha,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2(3H, (3aS,5aR,6S,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo(g)(1)benzofuran-2-one, CHEMBL366059, BDBM50433443 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q04206, P01103 |
| Iupac Name | (3aS,5aR,6S,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLSSEPIRACGCBO-AIUMHDJVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.958 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.832 |
| Compound Name | Douglanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6332964 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11-,12+,13-,15-/m0/s1 |
| Smiles | CC1=CC[C@@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tanacetum Praeteritum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all