Coriandrone C
PubChem CID: 101995280
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| Compound Synonyms | Coriandrone C, CHEBI:174270, DTXSID801181449, 7-(hydroxymethyl)-4-methoxyuro[2,3-g]isochromen-5-one, 7-Hydroxymethyl-4-methoxy-5H-furo[2,3-g][2]benzopyran-5-one, 7-(Hydroxymethyl)-4-methoxy-5H-furo[2,3-g][2]benzopyran-5-one, 177795-32-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COccc=O)occc6ccc%10cco5))))))))CO |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Description | Constituent of Coriandrum sativum (coriander). Coriandrone C is found in coriander and herbs and spices. |
| Scaffold Graph Node Level | OC1OCCC2CC3OCCC3CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309 |
| Iupac Name | 7-(hydroxymethyl)-4-methoxyfuro[2,3-g]isochromen-5-one |
| Class | Isocoumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O5 |
| Scaffold Graph Node Bond Level | O=c1occc2cc3occc3cc12 |
| Inchi Key | KFOFBVHBCDBMPK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 7-Hydroxymethyl-4-methoxy-5H-furo[2,3-g][2]benzopyran-5-one, Coriandrone C, coriandrone c |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Coriandrone C |
| Kingdom | Organic compounds |
| Exact Mass | 246.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 246.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H10O5/c1-16-12-9-2-3-17-10(9)5-7-4-8(6-14)18-13(15)11(7)12/h2-5,14H,6H2,1H3 |
| Smiles | COC1=C2C(=CC3=C1C=CO3)C=C(OC2=O)CO |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isocoumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all