Spicatolide A
PubChem CID: 44445367
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| Compound Synonyms | spicatolide A, ((1R,6R,8S,12S)-6-(Acetyloxy)-12-hydroxy-8,12-dimethyl-3,9-dioxo-2,14-dioxatricyclo(6.5.1.0,)tetradec-4-en-4-yl)methyl acetic acid, ((1R,6S,8R,12R)-6-acetyloxy-12-hydroxy-8,12-dimethyl-3,9-dioxo-2,14-dioxatricyclo(6.5.1.01,5)tetradec-4-en-4-yl)methyl acetate, [(1R,6R,8S,12S)-6-(Acetyloxy)-12-hydroxy-8,12-dimethyl-3,9-dioxo-2,14-dioxatricyclo[6.5.1.0,]tetradec-4-en-4-yl]methyl acetic acid, [(1R,6S,8R,12R)-6-acetyloxy-12-hydroxy-8,12-dimethyl-3,9-dioxo-2,14-dioxatricyclo[6.5.1.01,5]tetradec-4-en-4-yl]methyl acetate, CHEMBL253117, 150375-70-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CC2(CCCCC3C)C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H]C[C@@]C)O[C@]C6=CCOC=O)C))))C=O)O5))))C[C@]CCC8=O))))C)O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3OC2(CCCCC3O)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,6S,8R,12R)-6-acetyloxy-12-hydroxy-8,12-dimethyl-3,9-dioxo-2,14-dioxatricyclo[6.5.1.01,5]tetradec-4-en-4-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O9 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC3OC2(CCCCC3=O)O1 |
| Inchi Key | CIQHYIPVUYZISN-CJODITQLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | spicatolide a |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC1=C(C)[C@](C)(OC)OC1=O, CO, COC(C)=O |
| Compound Name | Spicatolide A |
| Exact Mass | 396.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 396.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24O9/c1-10(20)25-8-12-15-13(26-11(2)21)7-18(4)14(22)5-6-17(3,24)9-19(15,28-18)27-16(12)23/h13,24H,5-9H2,1-4H3/t13-,17+,18+,19-/m0/s1 |
| Smiles | CC(=O)OCC1=C2[C@H](C[C@@]3(C(=O)CC[C@@](C[C@@]2(O3)OC1=O)(C)O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pseudelephantopus Spicatus (Plant) Rel Props:Reference:ISBN:9788185042145