Hydroxylindestenolide
PubChem CID: 46883415
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| Compound Synonyms | hydroxylindestenolide, (4aS,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-3,4a,6,9-tetrahydrobenzo(f)(1)benzofuran-2-one, (4aS,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-3,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one, CHEMBL1079724 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aS,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-3,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCKDXTZTXHTKQP-BDHHQKMPSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.318 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.85 |
| Compound Name | Hydroxylindestenolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5703972 |
| Inchi | InChI=1S/C15H18O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h4,6-7,10-11,17H,1,5,8H2,2-3H3/t10?,11-,14+,15-/m0/s1 |
| Smiles | CC1C2=C[C@H]3C(=C)CC=C[C@@]3(C[C@@]2(OC1=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all