Yingzhaosu A
PubChem CID: 6443428
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| Compound Synonyms | Yingzhaosu A, UNII-12M9EZ4ZWA, 73301-54-9, 12M9EZ4ZWA, YINGZHAOSU A [MI], (+)-YINGZHAOSU A, YINGZHAOSU A, (+)-, (E,3S)-5-[(1S,4S,5S,8R)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-4-yl]-2-methylpent-4-ene-2,3-diol, 4-PENTENE-2,3-DIOL, 5-((1S,4S,5S,8R)-4,8-DIMETHYL-2,3-DIOXABICYCLO(3.3.1)NON-4-YL)-2-METHYL-, (3S,4E)-, (E,3S)-5-((1S,4S,5S,8R)-4,8-dimethyl-2,3-dioxabicyclo(3.3.1)nonan-4-yl)-2-methylpent-4-ene-2,3-diol, SCHEMBL1039173, Q27251424 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC(C1)C2 |
| Np Classifier Class | Arteminisin |
| Deep Smiles | C[C@@H]CC[C@H]C[C@@H]6OO[C@]6C)/C=C/[C@@H]CO)C)C))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Dioxanes |
| Scaffold Graph Node Level | C1CC2COOC(C1)C2 |
| Classyfire Subclass | 1,2-dioxanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E,3S)-5-[(1S,4S,5S,8R)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-4-yl]-2-methylpent-4-ene-2,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O4 |
| Scaffold Graph Node Bond Level | C1CC2COOC(C1)C2 |
| Inchi Key | CWGVNUWQWUADFX-IJOGBMPNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | yingzhaosu a |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CO, COOC |
| Compound Name | Yingzhaosu A |
| Exact Mass | 270.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O4/c1-10-5-6-11-9-12(10)18-19-15(11,4)8-7-13(16)14(2,3)17/h7-8,10-13,16-17H,5-6,9H2,1-4H3/b8-7+/t10-,11+,12+,13+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2C[C@@H]1OO[C@]2(C)/C=C/[C@@H](C(C)(C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:ISBN:9788185042145