Confertifolin
PubChem CID: 442187
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| Compound Synonyms | Confertifolin, 1811-23-0, (+)-Confertifolin, CONFERTIFOLINE, (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one, Naphtho(1,2-c)furan-3(1H)-one, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, (5aS-trans)-, NSC375294, CHEBI:3855, SCHEMBL11403009, DTXSID30171075, ZERYGJQXPPRRCW-SWLSCSKDSA-N, CCG-35649, CCG-36438, C09376, Q27106215, 6,6,9a-trimethyl-4,5,5a,6,7,8,9,9a-octahydronaphtho(1,2-c)furan-3 (1H)-one |
|---|---|
| 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 | CC1CCC2C1CCC1CCCCC12 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | O=COCC=C5CC[C@@H][C@]6C)CCCC6C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1OCC2C3CCCCC3CCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5aS,9aS)-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 | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | O=C1OCC2=C1CCC1CCCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZERYGJQXPPRRCW-SWLSCSKDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.855 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.912 |
| Synonyms | 8-drimen-12,11-olide, confertifolin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)COC1=O |
| Compound Name | Confertifolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6869017999999993 |
| Inchi | InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Drimys Winteri (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Helenium Arizonicum (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 - 5. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all