(1S,2R,4S,5R,10S,14S,17R)-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione
PubChem CID: 101235519
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23CC2C2CC(C)C4CCCC(C42)C3C1 |
| Np Classifier Class | Nagilactone diterpenoids |
| Deep Smiles | CS=O)C[C@@][C@H]OC=O)C=C[C@@]6O[C@@H]3[C@H]OC=O)[C@@][C@H]5[C@]%10C)CC=C6)))))C)))))))))))))O)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC2C3CCCC4C(O)OC(C43)C3OC23CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4S,5R,10S,14S,17R)-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,14-dimethyl-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 | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O7S |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CC=CC4C(=O)OC(C43)C3OC23CO1 |
| Inchi Key | JBOCKXJDIJBMIP-ATUGAVKGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | podolactone d |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)OC[C@]12O[C@@H]2C, CC=CC, CO, COC(C)=O, CS(C)=O |
| Compound Name | (1S,2R,4S,5R,10S,14S,17R)-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione |
| Exact Mass | 408.124 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.124 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 408.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O7S/c1-17-6-5-7-18(2)13(17)12(26-16(18)22)14-20(27-14)10(17)8-11(21)25-15(20)19(3,23)9-28(4)24/h5,7-8,12-15,23H,6,9H2,1-4H3/t12-,13+,14+,15+,17+,18-,19-,20-,28?/m0/s1 |
| Smiles | C[C@]12CC=C[C@]3([C@@H]1[C@@H]([C@@H]4[C@]5(C2=CC(=O)O[C@@H]5[C@](C)(CS(=O)C)O)O4)OC3=O)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 Podocarpus Neriifolius (Plant) Rel Props:Reference:ISBN:9788185042084