alpha-Caesalpin
PubChem CID: 21679154
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| Compound Synonyms | alpha-caesalpin, a-Caesalpin, ((4aR,5S,6R,6aS,7S,11aS,11bR)-5-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho(2,1-f)(1)benzofuran-6-yl) acetate, [(4aR,5S,6R,6aS,7S,11aS,11bR)-5-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate, CHEMBL252323, 7759-26-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC3CC4CCCC4CC3C12 |
| Np Classifier Class | Cassane diterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@@H][C@H]Ccc[C@@]6C)O))cco5))))))[C@@][C@][C@H]6OC=O)C))))O)CC)C)CCC6=O))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CCC3CC4CCOC4CC3C12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4aR,5S,6R,6aS,7S,11aS,11bR)-5-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O8 |
| Scaffold Graph Node Bond Level | O=C1CCCC2CCC3Cc4ccoc4CC3C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MESLDFVKOWKXTR-CUFXUFNESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7083333333333334 |
| Rotatable Bond Count | 4.0 |
| Synonyms | alpha caesalpin, alpha-caesalpin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, coc |
| Compound Name | alpha-Caesalpin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2220994000000016 |
| Inchi | InChI=1S/C24H32O8/c1-12(25)31-19-18-15(11-16-14(8-10-30-16)23(18,6)28)22(5)17(27)7-9-21(3,4)24(22,29)20(19)32-13(2)26/h8,10,15,18-20,28-29H,7,9,11H2,1-6H3/t15-,18-,19+,20-,22-,23+,24+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C([C@@]2(C)O)C=CO3)[C@]4(C(=O)CCC([C@@]4([C@H]1OC(=O)C)O)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonduc (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all