Zeylenol
PubChem CID: 10992619
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| Compound Synonyms | ZEYLENOL, 78804-17-8, (-)-Zeylenol, ((1R,2S,5R,6S)-5-(Benzoyloxy)-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate, [(1R,2S,5R,6S)-5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate, ((1R,2S,5R,6S)-5-(Benzoyloxy)-1,2,6-trihydroxycyclo-hex-3-en-1-yl)methyl benzoate, Zeylenol, (-)-, UVM7L54PBC, CHEMBL4469789, DTXSID70451085, HY-N2052, MFCD23701743, AKOS016010698, FZ65806, DA-59421, CS-0018541, (1R,4S,5R,6S)-5-[(Benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoate, 5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, (1S,2R,3S,4R)-, 5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, [1S-(1alpha,2beta,3beta,4alpha)]- |
|---|---|
| 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=Ccccccc6))))))OC[C@@]O)[C@@H]O)C=C[C@H][C@@H]6O))OC=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 | 577.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2S,5R,6S)-5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O7 |
| Scaffold Graph Node Bond Level | O=C(OCC1CC=CC(OC(=O)c2ccccc2)C1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWCUZBLYCWUTRL-OEMYIYORSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.813 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.592 |
| Synonyms | zeylenol |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CO, cC(=O)OC |
| Compound Name | Zeylenol |
| 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 | -3.0359236571428574 |
| Inchi | InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@]2([C@H](C=C[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 Piper Cubeba (Plant) Rel Props:Reference:ISBN:9788190648912 - 2. Outgoing r'ship
FOUND_INto/from Uvaria Boniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Uvaria Cherrevensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all