Sapidolide A
PubChem CID: 85214158
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| Compound Synonyms | Sapidolide A, CHEBI:167931, 13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC1C1CCC3CCC2C31 |
| Np Classifier Class | Picrotoxane sesquiterpenoids |
| Deep Smiles | C=CCCOC=O)C5CCC7O)OCC5CC8))))))C))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Lactones |
| Description | Constituent of Baccaurea sapida (Burmese grape). Sapidolide A is found in fruits. |
| Scaffold Graph Node Level | OC1OC2CC1C1CCC3COC2C31 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O5 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1CCC3COC2C31 |
| Inchi Key | OZRZMHKATMSFPV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | sapidolide a |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO, COC(C)(C)O, COC(C)=O |
| Compound Name | Sapidolide A |
| Kingdom | Organic compounds |
| Exact Mass | 266.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 266.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H18O5/c1-3-8-9-11(15)19-10(8)14(17)12(2)7(6-18-14)4-5-13(9,12)16/h3,7-10,16-17H,1,4-6H2,2H3 |
| Smiles | CC12C3CCC1(C4C(C(C2(OC3)O)OC4=O)C=C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma butyrolactones |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Baccaurea Ramiflora (Plant) Rel Props:Reference:ISBN:9770972795006