Corylinal
PubChem CID: 44257227
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| Compound Synonyms | Corylinal, 2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)benzaldehyde, CHEBI:196272, LMPK12050032, 2-hydroxy-5-(7-hydroxy-4-oxo-4h-1-benzopyran-3-yl) benzaldehyde, 65615-46-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | O=Ccccccc6O))))ccoccc6=O))cccc6)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)benzaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSDJURKESRJBKH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -4.131 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.442 |
| Synonyms | corylinal |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=O, cO, coc |
| Compound Name | Corylinal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.25 |
| 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 |
| Esol | -3.0864657238095234 |
| Inchi | InChI=1S/C16H10O5/c17-7-10-5-9(1-4-14(10)19)13-8-21-15-6-11(18)2-3-12(15)16(13)20/h1-8,18-19H |
| Smiles | C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)C=O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psoralea Acaulis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Psoralea Drupacea (Plant) Rel Props:Reference: