Buceracidin B
PubChem CID: 44584124
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| Compound Synonyms | Buceracidin B, (8S)-5-hydroxy-8-(2-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano(3,2-g)chromen-6-one, (8S)-5-hydroxy-8-(2-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one, CHEMBL462932, 5,2'-Dihydroxy-6,7-(2'',2''-dimethylchromene)flavanone, 485831-91-2 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (8S)-5-hydroxy-8-(2-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTXOXNJBBDQWCE-HNNXBMFYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.799 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.532 |
| Compound Name | Buceracidin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5391258 |
| Inchi | InChI=1S/C20H18O5/c1-20(2)8-7-12-16(25-20)10-17-18(19(12)23)14(22)9-15(24-17)11-5-3-4-6-13(11)21/h3-8,10,15,21,23H,9H2,1-2H3/t15-/m0/s1 |
| Smiles | CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H](CC3=O)C4=CC=CC=C4O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbopogon Flexuosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Oxalis Triangularis (Plant) Rel Props:Source_db:npass_chem_all