Frangulin B
PubChem CID: 442744
Connections displayed (default: 10).
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| Compound Synonyms | Frangulin B, 14101-04-3, UNII-8CIK094KBU, 8CIK094KBU, CHEMBL496999, EINECS 237-953-9, FRANGULIN B [MI], 3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione, CHEBI:5168, 6-O-(D-Apiofuranosyl)-1,6,8-trihydroxy-3-methylanthraquinone, C10349, 9,10-ANTHRACENEDIONE, 3-(D-APIO-.BETA.-D-FURANOSYLOXY)-1,8-DIHYDROXY-6-METHYL-, 3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,8-dihydroxy-6-methyl-anthracene-9,10-dione, AC1L9DBZ, 3-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione, 3-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy-1,8-dihydroxy-6-methyl-anthracene-9,10-dione, SureCN1426453, SCHEMBL1426453, DTXSID80930972, AEQMIFRODRFTJF-SLFFLAALSA-N, CHEBI:601858, HY-N7316, 3-(D-Apio-beta-D-furanosyloxy)-1,8-dihydroxy-6-methylanthraquinone, BDBM50269014, MFCD00016362, AKOS015914181, 9,10-Anthracenedione, 3-(D-apio-beta-D-furanosyloxy)-1,8-dihydroxy-6-methyl-, FF137779, CS-0113269, NS00094499, A807715, Q27106674, 9,10-Anthracenedione,3-(D-apio-b-D-furanosyloxy)-1,8-dihydroxy-6-methyl-, 237-953-9, 3-[(2S,3R,4R)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-methyl-1,8-bis(oxidanyl)anthracene-9,10-dione, 3-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione, 3-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-1,8-dihydroxy-6-methylanthracene-9,10-dione |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a., Q9H244 |
| Iupac Name | 3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEQMIFRODRFTJF-SLFFLAALSA-N |
| Fcsp3 | 0.3 |
| Logs | -5.743 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.689 |
| Compound Name | Frangulin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.249207896551725 |
| Inchi | InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Frangula Alnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhamnus Cathartica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhamnus Frangula (Plant) Rel Props:Source_db:npass_chem_all