(1S,4R,5R,7S,11S,12R,13S,17S,18S,19R)-4,5,12,17-tetrahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
PubChem CID: 101320290
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(C)CC4C(C)CC5CCC34C5C2C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O=CO[C@@H][C@H]O)[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)C=C)[C@H][C@@]6OC7))O))O))))))C))O))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2OCC34C(CC5CCC(O)CC5C23)OC(O)CC14 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4R,5R,7S,11S,12R,13S,17S,18S,19R)-4,5,12,17-tetrahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O8 |
| Scaffold Graph Node Bond Level | C=C1CC2OCC34C(CC5C=CC(=O)CC5C23)OC(=O)CC14 |
| Inchi Key | HLTSFJKBESDPAD-LELLMMGLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | shinjulactone e |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=CC(C)=O, CO, CO[C@](C)(C)O |
| Compound Name | (1S,4R,5R,7S,11S,12R,13S,17S,18S,19R)-4,5,12,17-tetrahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O8/c1-7-4-10(21)15(25)18(3)12(7)13(23)16-19-6-27-20(26,17(18)19)14(24)8(2)9(19)5-11(22)28-16/h4,9,12-17,23-26H,2,5-6H2,1,3H3/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729