Oovavljiumkkqs-uhfffaoysa-
PubChem CID: 14583240
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| Compound Synonyms | SCHEMBL7038532, OOVAVLJIUMKKQS-UHFFFAOYSA-, InChI=1/C20H20O4/c1-11(2)4-5-13-12-6-7-15-19(14(12)8-9-16(13)21)17(22)10-18(24-3)20(15)23/h4,8-10,21H,5-7H2,1-3H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2C1CCC1CCCCC12 |
| Deep Smiles | COC=CC=O)C=CC6=O))CCcc6cccc6CC=CC)C)))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCC(O)C2C1CCC1CCCCC12 |
| Classyfire Subclass | Hydrophenanthrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C2=C1CCc1ccccc12 |
| Inchi Key | OOVAVLJIUMKKQS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | spiranthoquinone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC1=C(C)C(=O)C(OC)=CC1=O, cO |
| Compound Name | Oovavljiumkkqs-uhfffaoysa- |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O4/c1-11(2)4-5-13-12-6-7-15-19(14(12)8-9-16(13)21)17(22)10-18(24-3)20(15)23/h4,8-10,21H,5-7H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1CCC3=C2C(=O)C=C(C3=O)OC)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145