Brefeldin A (BFA)
PubChem CID: 6436187
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| Compound Synonyms | brefeldin A, Brefeldin A (BFA), 20350-15-6, UPCMLD-DP095, BSPBio_001480, CHEMBL1572153, SCHEMBL12648486, UPCMLD-DP095:001, UPCMLD-DP095:002, HMS1361J22, HMS1791J22, HMS1989J22, HMS3402J22, HMS3412A12, HMS3676A12, HB2949, AKOS024282481, CCG-208020, IDI1_033950, NCGC00017254-03, NCGC00017254-04, NCGC00017254-09, NCGC00017254-11, NCGC00017254-19, NCGC00017254-20, NCGC00025061-02, NCGC00025061-03, 1,6,7,8,9,11a?,12,13,14,14?a-Decahydro-1?,13?-dihydroxy-6?-methyl-4H-cyclopent(f)oxacyclotridecin-4-one, G405, SR-01000597412, SR-01000597412-1, BRD-A84228258-001-04-4, (1R,2R,3E,7S,11E,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q03164, Q16637, Q9NUW8 |
| Iupac Name | (1R,2R,3E,7S,11E,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one |
| Prediction Hob | 1.0 |
| Target Id | NPT93, NPT50 |
| Xlogp | 2.0 |
| Molecular Formula | C16H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQNZDYYTLMIZCT-KFKPYADVSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.008 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.032 |
| Compound Name | Brefeldin A (BFA) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.8508568 |
| Inchi | InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12?,13-,14+,15+/m0/s1 |
| Smiles | C[C@H]1CCC/C=C/C2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all