2Alpha-Deacetyltaxinine J
PubChem CID: 44316906
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| Compound Synonyms | 2Alpha-Deacetyltaxinine J, CHEMBL311778 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2CCC3CCCC(C3)CC2C1C |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | CC=O)O[C@H]C[C@H]OC=O)/C=C/cccccc6))))))))))C=C)[C@@H][C@]6C)[C@@H]OC=O)C)))[C@H]OC=O)C)))C=C[C@H]C[C@@H][C@H]%10O))C6C)C))))OC=O)C))))C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(OC(O)CCC2CCCCC2)CCC2CCC3CCCC(C3)CC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H46O11 |
| Scaffold Graph Node Bond Level | C=C1C(OC(=O)C=Cc2ccccc2)CCC2CCC3=CCCC(C3)CC12 |
| Inchi Key | DACUFYMHAPJQQB-VUPYCHFMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 2-desacetyltaxinine j |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=C(C)C, CO, c/C=C/C(=O)OC |
| Compound Name | 2Alpha-Deacetyltaxinine J |
| Exact Mass | 666.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 666.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H46O11/c1-19-28(48-30(42)16-15-25-13-11-10-12-14-25)18-29(45-22(4)39)37(9)31(19)33(43)26-17-27(44-21(3)38)20(2)32(36(26,7)8)34(46-23(5)40)35(37)47-24(6)41/h10-16,26-29,31,33-35,43H,1,17-18H2,2-9H3/b16-15+/t26-,27-,28-,29-,31-,33+,34+,35-,37+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536