Actinidiolide
PubChem CID: 11062957
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| Compound Synonyms | Actinidiolide, (-)-Actinidiolide, (R)-Actinidiolide, Actinidiolide, (-)-, VDZ7K4U8Y2, 17063-17-1, UNII-VDZ7K4U8Y2, (7aR)-5,7a-Dihydro-4,4,7a-trimethyl-2(4H)-benzofuranone, 2(4H)-Benzofuranone, 5,7a-dihydro-4,4,7a-trimethyl-, (R)-, (7aR)-4,4,7a-Trimethyl-2,4,5,7a-tetrahydro-1-benzofuran-2-one, SCHEMBL6664621, VGQSMHFBCKKQHB-LLVKDONJSA-N, DTXSID701316378 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | O=CC=C[C@@]O5)C)C=CCC6C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC=CC2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGQSMHFBCKKQHB-LLVKDONJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.58 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.859 |
| Synonyms | actinidiolide |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=CC |
| Compound Name | Actinidiolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1987322 |
| Inchi | InChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3/t11-/m1/s1 |
| Smiles | C[C@@]12C=CCC(C1=CC(=O)O2)(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-012-0417-8