[(1R,2R,3S,4R,5S,6S,8S,10S,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 15226198
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2CCC3C4CCC3C(CC4C)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@H]8OC=O)C))))CC=O)[C@@]6C)OC7))))))C))O |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C(OC(O)CCC2CCCCC2)CCC2CCC3C4COC3C(O)CC4CC21 |
| Classyfire Subclass | Pentacarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3S,4R,5S,6S,8S,10S,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H44O13 |
| Scaffold Graph Node Bond Level | C=C1C(OC(=O)C=Cc2ccccc2)CCC2CCC3C4OCC3C(CC4=O)CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQCUWQFKTUBVLA-OTJQMRTISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5675675675675675 |
| Logs | -4.905 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.948 |
| Synonyms | taxagifin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=O, CO, COC, c/C=C/C(=O)OC |
| Compound Name | [(1R,2R,3S,4R,5S,6S,8S,10S,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 696.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.000125200000002 |
| Inchi | InChI=1S/C37H44O13/c1-19-26(50-29(43)15-14-24-12-10-9-11-13-24)17-28(46-20(2)38)35(7)30(19)31(47-21(3)39)25-16-27(42)36(8)37(44,34(25,6)18-45-36)33(49-23(5)41)32(35)48-22(4)40/h9-15,25-26,28,30-33,44H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28-,30+,31+,32-,33-,34-,35+,36+,37-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H](C(=C)[C@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5 |
| Nring | 5.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:npass_chem_all