CID 441784
PubChem CID: 441784
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| Compound Synonyms | AILANTHINONE, [(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-Trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-methylbutanoate, C08746, CHEBI:2521, NS00094260, Q27105701 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(C)CC4CCC5CCC43C5C2C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CCCC=O)O[C@H]C=O)O[C@H][C@@][C@@H]6[C@@H]C)[C@@H]O)[C@@][C@@H]6[C@@][C@@H]C%10)C=CC=O)[C@H]6O))))C)))C)))OC7))O))))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC(O)CC4CCC5OCC43C5C2C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H34O9 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC3OC(=O)CC4CCC5OCC43C5C2C1 |
| Inchi Key | GCIFFNDSOLTCAI-FPUKFSPFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ailanthinone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(C)=O, CO, COC(C)=O, CO[C@](C)(C)O |
| Compound Name | CID 441784 |
| Exact Mass | 478.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 478.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C |
| 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:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ailanthus Excelsa (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788187748090 - 3. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12590453