Valdiviolide
PubChem CID: 10966925
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Valdiviolide, (1R,5aS,9aS)-1-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CCC1CCCCC12 |
| Np Classifier Class | Drimane sesquiterpenoids, Spongiane diterpenoids |
| Deep Smiles | O[C@@H]OC=O)C=C5[C@@]C)CCCC[C@@H]6CC%10)))C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1OCC2C3CCCCC3CCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5aS,9aS)-1-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | O=C1OCC2=C1CCC1CCCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTQKCVAXPOCYKT-ZBINZKHDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.222 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.46 |
| Synonyms | valdiviolide |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)[C@H](O)OC1=O |
| Compound Name | Valdiviolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4395955999999996 |
| Inchi | InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h10,13,17H,4-8H2,1-3H3/t10-,13+,15-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC3=C2[C@@H](OC3=O)O)(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids, Diterpenoids |
- 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 Drimys Winteri (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Lamium Galeobdolon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Source_db:npass_chem_all