(1R,5R,9R,10S,14R,15S,17S)-5-hydroxy-15-(hydroxymethyl)-2,9,17-trimethyl-6,13-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-2,7(16)-diene-4,8,12-trione
PubChem CID: 101320291
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(C)C3CC4C(C)CCC5CC(C1)C2C3C54 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@][C@@H]OC=O)C[C@H]6[C@@H]C)C=O)C=C%10[C@@][C@H]C%12)C=CC=O)[C@@]6O9)O))))C)))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC(O)C3OC4C(O)CCC5CC(O1)C2C3C54 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,5R,9R,10S,14R,15S,17S)-5-hydroxy-15-(hydroxymethyl)-2,9,17-trimethyl-6,13-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-2,7(16)-diene-4,8,12-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O7 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(=O)C3=C4C2C(CC2C=CC(=O)C(O3)C42)O1 |
| Inchi Key | UNIQAUSKHLEZCB-IYLYTXHUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | shinjulactone f |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)[C@]2(O)OC(C(C)=O)=C(C)C2C1, CO |
| Compound Name | (1R,5R,9R,10S,14R,15S,17S)-5-hydroxy-15-(hydroxymethyl)-2,9,17-trimethyl-6,13-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-2,7(16)-diene-4,8,12-trione |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O7/c1-8-4-12(22)20(25)18(3)10(8)5-13-19(7-21)11(6-14(23)26-13)9(2)15(24)16(27-20)17(18)19/h4,9-11,13,21,25H,5-7H2,1-3H3/t9-,10-,11+,13-,18+,19-,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2(C4=C(C1=O)O[C@@]5([C@]4([C@H](C3)C(=CC5=O)C)C)O)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729