Cassiachromone
PubChem CID: 5319500
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| Compound Synonyms | Cassiachromone, 28955-30-8, 7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one, 5-Acetonyl-7-hydroxy-2-methylchromone, 4H-1-Benzopyran-4-one, 7-hydroxy-2-methyl-5-(2-oxopropyl)-, 2-Methyl-5-acetonyl-7-hydroxychromone, Chromone, 5-acetonyl-7-hydroxy-2-methyl-, CHEMBL457049, 7-hydroxy-2-methyl-5-(2-oxopropyl)-4H-chromen-4-one, Chromone, 5-acetonyl-7-hydroxy-2-methyl- (8CI), 7-Hydroxy-2-methyl-5-(2-oxopropyl)-4H-1-benzopyran-4-one, 5-Acetonyl-7-hydroxy-2-methylchromone, 5-Acetylmethyl-7-hydroxy-2-methylchromone, SCHEMBL6925761, ACon1_001464, DTXSID70183152, CHEBI:168073, HY-N3546, BDBM50244182, AKOS022658076, FS-9722, 5-acetonyl-7-hydroxy-2-methyl chromone, 5-Acetonyl-7-hydroxy-2-methyl-Chromone, NCGC00180479-01, DB-108251, 5-Acetonyl-7-hydroxy-2-methylchromone, 8CI, CS-0023812, BRD-K32606444-001-01-3, 7-Hydroxy-2-methyl-5-(2-oxopropyl)-4H-1-benzopyran-4-one, 9CI |
|---|---|
| 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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | CC=O)CcccO)ccc6c=O)cco6)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25099 |
| Iupac Name | 7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O4 |
| Scaffold Graph Node Bond Level | O=c1ccoc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMCXDPKFRCHLPK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.084 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.319 |
| Synonyms | 5-Acetonyl-7-hydroxy-2-methylchromone, 2-Methyl-5-acetonyl-7-hydroxychromone, 5-Acetonyl-7-hydroxy-2-methyl-chromone, 5-Acetonyl-7-hydroxy-2-methylchromone, 8ci, 7-Hydroxy-2-methyl-5-(2-oxopropyl)-4H-1-benzopyran-4-one, 9ci, cassiachromone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c=O, cO, coc |
| Compound Name | Cassiachromone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.23 |
| 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 |
| Esol | -1.8288511176470583 |
| Inchi | InChI=1S/C13H12O4/c1-7(14)3-9-5-10(15)6-12-13(9)11(16)4-8(2)17-12/h4-6,15H,3H2,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Chromones |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Aizopsis Selskiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Albizia Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Amphorogyne Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Anaphalis Lactea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Anchusa Azurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Balanophora Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Carduus Tenuiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cassia Siamea (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Caulerpa Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Chaiturus Marrubiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Degenia Velebitica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Delphinium Nuttallianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Delphinium Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Dillenia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Dipsacus Azureus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Erythrophleum Ivorense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Gleichenia Quadripartita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Grangea Maderaspatana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Helichrysum Chionosphaerum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Jacquemontia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Leptocereus Quadricostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Lespedeza Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Lupinus Corymbosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Mandragora Autumnalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Metrodorea Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Nepeta Granatensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Onobrychis Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Petunia Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Photinia Serratifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Pinalia Stricta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Quercus Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Rhododendron Dahuricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Rosa Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Salvia Greggii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Senecio Behnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Senecio Praecox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Tagetes Filifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Tanacetum Coccineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Verbascum Thapsiforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all