Ganomycin B
PubChem CID: 10246918
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| Compound Synonyms | ganomycin B, (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoic acid, Ganomycin-b, (2Z,5E)-2-(2-(2,5-Dihydroxyphenyl)ethylidene)-6,10-dimethylundeca-5,9-dienoate, (2Z,5E)-2-(2-(2,5-dihydroxyphenyl)ethylidene)-6,10-dimethylundeca-5,9-dienoic acid, (2Z,5E)-2-[2-(2,5-Dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate, CHEMBL496060, SCHEMBL12249396, CHEBI:221926, HVLZHPCKWVKAQH-IRQOBONWSA-N, BDBM50232007, 2-(2-(2,5-Dihydroxyphenyl)-ethyliden)-6,10-dimethyl-undeca-5,9-diene acid, 267418-83-7 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9YQ12, Q1W675, P23739 |
| Iupac Name | (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVLZHPCKWVKAQH-IRQOBONWSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.252 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.001 |
| Compound Name | Ganomycin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.055696200000001 |
| Inchi | InChI=1S/C21H28O4/c1-15(2)6-4-7-16(3)8-5-9-17(21(24)25)10-11-18-14-19(22)12-13-20(18)23/h6,8,10,12-14,22-23H,4-5,7,9,11H2,1-3H3,(H,24,25)/b16-8+,17-10- |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C(=O)O)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Strigosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Juniperus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all