Buceracidin A
PubChem CID: 11089909
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| Compound Synonyms | Buceracidin A, (7R,8R)-5-hydroxy-8-(2-hydroxyphenyl)-7-methoxy-2,2-dimethyl-7,8-dihydropyrano(3,2-g)chromen-6-one, (7R,8R)-5-hydroxy-8-(2-hydroxyphenyl)-7-methoxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one, CHEMBL462729, 5,2'-dihydroxy-3-methoxy-6,7-(2'',2''-dimethylchromene)flavanone, 485831-90-1 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (7R,8R)-5-hydroxy-8-(2-hydroxyphenyl)-7-methoxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHVNMDGYHQHAIC-UXHICEINSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.875 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.085 |
| Compound Name | Buceracidin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.62037588888889 |
| Inchi | InChI=1S/C21H20O6/c1-21(2)9-8-12-14(27-21)10-15-16(17(12)23)18(24)20(25-3)19(26-15)11-6-4-5-7-13(11)22/h4-10,19-20,22-23H,1-3H3/t19-,20+/m1/s1 |
| Smiles | CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H]([C@H](C3=O)OC)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