Safficinolide
PubChem CID: 85152699
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| Compound Synonyms | Safficinolide, CHEBI:174648, 4-hydroxy-7,7-dimethyl-6-oxo-3-propan-2-yl-6a,8,9,10-tetrahydrobenzo[c]chromene-1,10a-dicarbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Secoabietane diterpenoids |
| Deep Smiles | O=CCCCCCC6C=O)Occ%10cC=O))ccc6O))CC)C))))))))))C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | 3,4-dihydrocoumarins |
| Description | Constituent of Salvia officinalis (sage). Safficinolide is found in tea, herbs and spices, and common sage. |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-7,7-dimethyl-6-oxo-3-propan-2-yl-6a,8,9,10-tetrahydrobenzo[c]chromene-1,10a-dicarbaldehyde |
| Class | 3,4-dihydrocoumarins |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O5 |
| Scaffold Graph Node Bond Level | O=C1Oc2ccccc2C2CCCCC12 |
| Inchi Key | VBEKTSBYXBBXEO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | safficinolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC=O, cC=O, cO, cOC(C)=O |
| Compound Name | Safficinolide |
| Kingdom | Organic compounds |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)14-16(15(13)23)25-18(24)17-19(3,4)6-5-7-20(14,17)10-22/h8-11,17,23H,5-7H2,1-4H3 |
| Smiles | CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCCC(C3C(=O)O2)(C)C)C=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3,4-dihydrocoumarins |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all