Podolide
PubChem CID: 99535
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| Compound Synonyms | Podolide, 55786-36-2, CHEBI:8279, (1S,2R,4R,5R,10S,14S,17R)-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione, CHEMBL465652, Podolactone B, 1,2-deepoxy-2,3-didehydro-3,15,16-trideoxy-, C09173, NSC 238978, Q27108037 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CC2C2CC(C)C4CCCC(C42)C3C1 |
| Np Classifier Class | Nagilactone diterpenoids |
| Deep Smiles | O=CO[C@H]CC)C))[C@]C=C6)[C@@]C)CC=C[C@][C@@H]6[C@@H][C@H]%10O%11))OC5=O)))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC2C3CCCC4C(O)OC(C43)C3OC23CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,4R,5R,10S,14S,17R)-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CC=CC4C(=O)OC(C43)C3OC23CO1 |
| Inchi Key | NGMZHPQMBVXJMC-DXNUVPBBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | podolide |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC[C@]12O[C@@H]2C, CC=CC, COC(C)=O |
| Compound Name | Podolide |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| 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/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1 |
| Smiles | CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C |
| 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 Afrocarpus Gracilior (Plant) Rel Props:Reference:ISBN:9788185042084