Cylindol A
PubChem CID: 10425993
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| Compound Synonyms | cylindol A, CHEBI:65709, dimethyl 3,3'-oxybis(4-hydroxybenzoate), methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenoxy)benzoate, CHEMBL471083, Q27134193, Methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenoxy)benzoic acid |
|---|---|
| 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)cccccc6)Occcccc6O))))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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12527 |
| Iupac Name | methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenoxy)benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O7 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEYSNLOOZVNLRA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -4.056 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.285 |
| Synonyms | cylindol a |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO, cOc |
| Compound Name | Cylindol A |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.34692915652174 |
| Inchi | InChI=1S/C16H14O7/c1-21-15(19)9-3-5-11(17)13(7-9)23-14-8-10(16(20)22-2)4-6-12(14)18/h3-8,17-18H,1-2H3 |
| Smiles | COC(=O)C1=CC(=C(C=C1)O)OC2=C(C=CC(=C2)C(=O)OC)O |
| Nring | 2.0 |
| 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 Bruguiera Cylindrica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Heuchera Cylindrica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Luffa Cylindrica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Othonna Cylindrica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Sansevieria Cylindrica (Plant) Rel Props:Reference: