Shikonin acetate
PubChem CID: 129650338
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| Compound Synonyms | shikonin acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=O)OCCC=O)ccC6=O))cO)ccc6O)))))))))[C@@H]CC=CC)C))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]-1,4-dioxo-3H-naphthalen-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20O7 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)c2ccccc21 |
| Inchi Key | MNGVKFABFGGTBC-IKJXHCRLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | shikonin acetate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O, cC(C)=O, cO |
| Compound Name | Shikonin acetate |
| Exact Mass | 348.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 348.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H20O7/c1-9(2)4-7-14(23)18(25-10(3)19)8-13(22)15-11(20)5-6-12(21)16(15)17(18)24/h4-6,14,20-21,23H,7-8H2,1-3H3/t14-,18?/m1/s1 |
| Smiles | CC(=CC[C@H](C1(CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Onosma Echioides (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Onosma Hispida (Plant) Rel Props:Reference:ISBN:9788172362461