(2S,4R)-4-ethenyl-2-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one
PubChem CID: 101642676
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C=C[C@@]C)C[C@]O)Occ6c=O)occ6cC)ccc6)))))))))))[C@H]C=C)C))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OCCCC12 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4R)-4-ethenyl-2-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O5 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2c1CCCO2 |
| Inchi Key | LJPDNHJFYBWMCF-IHPCNDPISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | isoethuliacoumarin a |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC, CO, c=O, cO[C@@](C)(C)O, coc |
| Compound Name | (2S,4R)-4-ethenyl-2-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O5/c1-6-19(5)10-20(23,17(21)11(2)3)25-16-14-12(4)8-7-9-13(14)24-18(22)15(16)19/h6-9,17,21,23H,1-2,10H2,3-5H3/t17-,19-,20-/m0/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C3=C2O[C@@](C[C@]3(C)C=C)([C@H](C(=C)C)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042114