Antiarone B
PubChem CID: 42607770
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Antiarone B, 2-((3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl)methylidene)-4,6-dihydroxy-1-benzofuran-3-one, 2-[[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one, LMPK12130038, 128864-27-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | CC=CCccC=COccC5=O))cO)ccc6)O)))))))))cccc6O))O))CC=CC)C))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Aurone flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)Oc2ccccc21 |
| Inchi Key | DGOXJSOLPSTJOD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | antiarone b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC=C1OccC1=O, cO |
| Compound Name | Antiarone B |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(18(8-6-14(3)4)24(29)23(15)28)10-21-25(30)22-19(27)11-17(26)12-20(22)31-21/h5-6,9-12,26-29H,7-8H2,1-4H3 |
| Smiles | CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)C=C2C(=O)C3=C(C=C(C=C3O2)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Reference:ISBN:9788172362089