Desoxyshikonin
PubChem CID: 129711776
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| Compound Synonyms | desoxyshikonin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Meromonoterpenoids |
| Deep Smiles | CC=CC[C@H]CCC=O)ccC6)cO)ccc6O))))))))))O))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Tetralins |
| Scaffold Graph Node Level | OC1CCCC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5,8-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-3,4-dihydro-2H-naphthalen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O4 |
| Scaffold Graph Node Bond Level | O=C1CCCc2ccccc21 |
| Inchi Key | XDIFJVFIEIJYNB-TVKKRMFBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | desoxyshikonin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, cC(C)=O, cO |
| Compound Name | Desoxyshikonin |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| 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/C16H20O4/c1-9(2)3-4-12(17)10-7-11-13(18)5-6-14(19)16(11)15(20)8-10/h3,5-6,10,12,17-19H,4,7-8H2,1-2H3/t10?,12-/m1/s1 |
| Smiles | CC(=CC[C@H](C1CC2=C(C=CC(=C2C(=O)C1)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Reference:ISBN:9788172362089