12-Methoxy-8,11,13-abietatrien-20,11-olide
PubChem CID: 131752355
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| Compound Synonyms | 12-Methoxy-8,11,13-abietatrien-20,11-olide, CHEBI:174435, 14-methoxy-7,7-dimethyl-13-propan-2-yl-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),11,13-trien-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCC4CCCC1C4C32 |
| Np Classifier Class | Abietane diterpenoids, Icetexane diterpenoids, Secoabietane diterpenoids |
| Deep Smiles | COccOC=O)CCc6ccc%10CC)C))))CCC6CCC%10))C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Description | Constituent of Salvia officinalis (sage). 12-Methoxy-8,11,13-abietatrien-20,11-olide is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1OC2CCCC3CCC4CCCC1C4C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14-methoxy-7,7-dimethyl-13-propan-2-yl-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),11,13-trien-3-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H28O3 |
| Scaffold Graph Node Bond Level | O=C1Oc2cccc3c2C2C(CCCC12)CC3 |
| Inchi Key | NRKDGGOZWKDHMW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 12-Methoxy-8,11,13-abietatrien-20,11-olide, 12-methoxy- 8,11,13-abietatrien-20,11 olide |
| Esol Class | Moderately soluble |
| Functional Groups | cOC, cOC(C)=O |
| Compound Name | 12-Methoxy-8,11,13-abietatrien-20,11-olide |
| Exact Mass | 328.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| 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 |
| Inchi | InChI=1S/C21H28O3/c1-11(2)14-10-12-6-7-15-17-13(8-9-21(15,3)4)20(22)24-19(16(12)17)18(14)23-5/h10-11,13,15,17H,6-9H2,1-5H3 |
| Smiles | CC(C)C1=C(C2=C3C4C(CCC(C4CCC3=C1)(C)C)C(=O)O2)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:ISBN:9788185042145