Wallifoliol
PubChem CID: 21673419
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| Compound Synonyms | Wallifoliol, [(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-acetyloxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate, ((1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-acetyloxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo(9.4.3.01,12.03,10.04,7)octadec-12-en-2-yl) benzoate, CHEMBL504343, 157232-60-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1C2C3CCC3CCC2C2C(C)CCC13CCCC23)C1CCCCC1 |
| Np Classifier Class | Abeotaxane diterpenoids |
| Deep Smiles | CC=O)O[C@@]CO[C@@H]4C[C@@H][C@@][C@@H]8[C@H]OC=O)cccccc6))))))))[C@]C[C@@H]C=C5[C@@]9O)C=O)OC9C)C))))))C))O))))))C))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1C2C3COC3CCC2C2C(O)OCC13CCCC23)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-acetyloxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H34O10 |
| Scaffold Graph Node Bond Level | O=C(OC1C2C3COC3CCC2C2C(=O)OCC13CCC=C23)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIHPBJOPSVVYIO-RFIZPCKGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6206896551724138 |
| Logs | -3.88 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.25 |
| Synonyms | wallifoliol |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CO, COC, COC(C)=O, cC(=O)OC |
| Compound Name | Wallifoliol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3784483538461556 |
| Inchi | InChI=1S/C29H34O10/c1-14-17(31)12-27-20(14)29(35,24(34)39-25(27,3)4)26(5)18(32)11-19-28(13-36-19,38-15(2)30)21(26)22(27)37-23(33)16-9-7-6-8-10-16/h6-10,17-19,21-22,31-32,35H,11-13H2,1-5H3/t17-,18-,19+,21-,22-,26+,27-,28-,29+/m0/s1 |
| Smiles | CC1=C2[C@@]3(C[C@@H]1O)[C@H]([C@H]4[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145