Buxifoliadine-D
PubChem CID: 10428666
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| Compound Synonyms | buxifoliadine-D, 5-hydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-11H-pyrano(3,2-b)acridin-6-one, 5-hydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-11H-pyrano[3,2-b]acridin-6-one, CHEMBL465650, 263007-68-7 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-11H-pyrano[3,2-b]acridin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C23H23NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFPOMIPUJBBEKD-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -2.569 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.871 |
| Compound Name | Buxifoliadine-D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 361.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 361.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 361.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.900137903703705 |
| Inchi | InChI=1S/C23H23NO3/c1-13(2)9-10-15-19-18(20(25)14-7-5-6-8-17(14)24-19)21(26)16-11-12-23(3,4)27-22(15)16/h5-9,11-12,26H,10H2,1-4H3,(H,24,25) |
| Smiles | CC(=CCC1=C2C(=C(C3=C1NC4=CC=CC=C4C3=O)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all