5-Cyclohexene-1,2,3,4-tetrol, 5-((benzoyloxy)methyl)-, 3-benzoate, (1R,2S,3R,4S)-
PubChem CID: 14890278
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| Compound Synonyms | 134476-89-4, 5-Cyclohexene-1,2,3,4-tetrol, 5-[(benzoyloxy)methyl]-, 3-benzoate, (1R,2S,3R,4S)-, 5-Cyclohexene-1,2,3,4-tetrol, 5-((benzoyloxy)methyl)-, 3-benzoate, (1R,2S,3R,4S)-, CHEMBL4475336, DTXSID001132529 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O[C@H]C=C[C@H][C@@H][C@@H]6OC=O)cccccc6)))))))))O))O)))COC=O)cccccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OCC1CCCC(OC(O)C2CCCCC2)C1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O7 |
| Scaffold Graph Node Bond Level | O=C(OCC1=CCCC(OC(=O)c2ccccc2)C1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOJARMGZFXZIBH-YDZRNGNQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.607 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.68 |
| Synonyms | (+)-piperenol a, piperenol a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO, cC(=O)OC |
| Compound Name | 5-Cyclohexene-1,2,3,4-tetrol, 5-((benzoyloxy)methyl)-, 3-benzoate, (1R,2S,3R,4S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7398236571428574 |
| Inchi | InChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2/t16-,17+,18+,19-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OCC2=C[C@H]([C@@H]([C@@H]([C@H]2O)OC(=O)C3=CC=CC=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788190648912 - 3. Outgoing r'ship
FOUND_INto/from Uvaria Cherrevensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all