(1R,2R,3R,7S,9R,13R,14S,15R,17S)-3,15-dihydroxy-17-(hydroxymethyl)-2,6,14-trimethyl-10-oxahexacyclo[7.7.1.02,7.03,15.07,14.013,17]heptadec-5-ene-4,11,16-trione
PubChem CID: 71717359
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| Compound Synonyms | CHEMBL2314662 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC34CCC(C)C5C6C(C)C(C2C(C1)C63)C54 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@][C@@H]OC=O)C[C@H]6[C@][C@@]C8)[C@][C@@H]%10C=O)[C@@]6[C@@]5O)C=O)C=C9C)))))O))))C)))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3C(CC45CCC(O)C6C(C(O)C3C64)C25)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,3R,7S,9R,13R,14S,15R,17S)-3,15-dihydroxy-17-(hydroxymethyl)-2,6,14-trimethyl-10-oxahexacyclo[7.7.1.02,7.03,15.07,14.013,17]heptadec-5-ene-4,11,16-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O7 |
| Scaffold Graph Node Bond Level | O=C1CC2C3C(CC45C=CC(=O)C6C(C(=O)C3C64)C25)O1 |
| Inchi Key | QUDGSOQXSJGXMH-HDFMWDNXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | shinjulactone c |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(C)=O, CC(C)=O, CO |
| Compound Name | (1R,2R,3R,7S,9R,13R,14S,15R,17S)-3,15-dihydroxy-17-(hydroxymethyl)-2,6,14-trimethyl-10-oxahexacyclo[7.7.1.02,7.03,15.07,14.013,17]heptadec-5-ene-4,11,16-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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O7/c1-8-4-10(22)19(25)16(3)13-14(24)20(19,26)15(2)9-5-12(23)27-11(6-18(8,15)16)17(9,13)7-21/h4,9,11,13,21,25-26H,5-7H2,1-3H3/t9-,11+,13-,15-,16+,17+,18-,19+,20+/m0/s1 |
| Smiles | CC1=CC(=O)[C@]2([C@]3([C@@]14C[C@@H]5[C@@]6([C@H]3C(=O)[C@]2([C@]4([C@@H]6CC(=O)O5)C)O)CO)C)O |
| 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:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Reference:ISBN:9788185042145