Malabarolide
PubChem CID: 362487
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| Compound Synonyms | Malabarolide, NSC626497, NSC-626497 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O[C@@H]C[C@H]O)C[C@H][C@@H]6O))CC)C[C@@H]OC=O)C6CC%10))O))))ccocc5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C3CCCCC3CCC12 |
| Classyfire Subclass | Naphthopyranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,7S,9R,10S,10aS)-2-(furan-3-yl)-4a,7,9,10-tetrahydroxy-10b-methyl-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H24O7 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CCC1CCCCC12 |
| Inchi Key | ZINGMSLHDAUDDW-YVHDXGIRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | malabarolide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, coc |
| Compound Name | Malabarolide |
| Exact Mass | 352.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H24O7/c1-17-7-13(9-3-5-24-8-9)25-16(22)18(17,23)4-2-10-11(19)6-12(20)15(21)14(10)17/h3,5,8,10-15,19-21,23H,2,4,6-7H2,1H3/t10?,11-,12+,13+,14+,15+,17?,18?/m0/s1 |
| Smiles | CC12C[C@@H](OC(=O)C1(CCC3[C@@H]2[C@@H]([C@@H](C[C@@H]3O)O)O)O)C4=COC=C4 |
| 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 Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788172363130; ISBN:9788185042138