Caesalpin J
PubChem CID: 127260
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| Compound Synonyms | Caesalpin J, 99217-67-1, 4,5,9-trihydroxy-17-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one, 6H-7,12b-Methano-3H-dibenz(b,d)oxocin-3-one, 7,8-dihydro-7,10-11-trihydroxy-13-methoxy-, (7R-(talpha,12bbeta,13R*))-, 4,5,9-trihydroxy-17-methoxy-11-oxatetracyclo(7.7.1.01,12.02,7)heptadeca-2,4,6,12,15-pentaen-14-one, 7,10,11-trihydroxy-13-methoxy-7,8-dihydro-3h,6h-7,12b-methanodibenzo[b,d]oxocin-3-one, DTXSID40912835 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23CC(CCC2C1)CC1CCCCC13 |
| Np Classifier Class | Neolignans |
| Deep Smiles | COCCO)COC=CC=O)C=CC%106ccC%12)cccc6)O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Tetralins |
| Scaffold Graph Node Level | OC1CCC23CC(COC2C1)CC1CCCCC13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,9-trihydroxy-17-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC23CC(COC2=C1)Cc1ccccc13 |
| Inchi Key | GUHDLXNWTKIBDJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | caesalpin j, caesalpin j, p |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC1=CC(=O)C=CC1, cO |
| Compound Name | Caesalpin J |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| 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/C17H16O6/c1-22-15-16(21)7-9-4-12(19)13(20)6-11(9)17(15)3-2-10(18)5-14(17)23-8-16/h2-6,15,19-21H,7-8H2,1H3 |
| Smiles | COC1C2(CC3=CC(=C(C=C3C14C=CC(=O)C=C4OC2)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Reference:ISBN:9788172363178