Cylindol B
PubChem CID: 157798
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| Compound Synonyms | Cylindol B, 159225-90-8, methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenoxy)benzoate, DTXSID60166616, Benzoic acid, 3,3'-oxybis(6-hydroxy-, dimethyl ester, DTXCID4089107 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COC=O)cccccc6O))))Occcccc6)C=O)OC))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCCCC2)CC1 |
| Classyfire Subclass | Diphenylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenoxy)benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O7 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccccc2)cc1 |
| Inchi Key | VSXYXFKPDHKDNT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cylindol b |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cO, cOc |
| Compound Name | Cylindol B |
| Exact Mass | 318.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 318.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H14O7/c1-21-15(19)11-7-9(3-5-13(11)17)23-10-4-6-14(18)12(8-10)16(20)22-2/h3-8,17-18H,1-2H3 |
| Smiles | COC(=O)C1=C(C=CC(=C1)OC2=CC(=C(C=C2)O)C(=O)OC)O |
| 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 Imperata Cylindrica (Plant) Rel Props:Reference:ISBN:9788185042145