CID 101995281
PubChem CID: 101995281
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| Compound Synonyms | Coriandrone D, CHEBI:172577, [3-hydroxy-1-[(3S)-8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl]-3-methylbutan-2-yl] acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COcccC[C@H]C)OC=O)c6cc%10CCCO)C)C))OC=O)C))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [3-hydroxy-1-[(3S)-8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl]-3-methylbutan-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H24O7 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccccc21 |
| Inchi Key | ZSKZYWHCOISHNI-CUVJYRNJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | coriandrone d |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, cC(=O)OC, cO, cOC |
| Compound Name | CID 101995281 |
| Exact Mass | 352.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 352.4 |
| 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/C18H24O7/c1-9-6-11-7-13(23-5)12(16(20)15(11)17(21)24-9)8-14(18(3,4)22)25-10(2)19/h7,9,14,20,22H,6,8H2,1-5H3/t9-,14?/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C(=O)O1)O)CC(C(C)(C)O)OC(=O)C)OC |
| 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 Coriandrum Sativum (Plant) Rel Props:Reference:ISBN:9788171360536