Granatin B
PubChem CID: 50903199
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| Compound Synonyms | Granatin B, [(8R,9S,27R,29S,30R)-2,3,14,15,16,19,20,21,36,36,37-undecahydroxy-6,11,24,32,35-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33-decaen-29-yl] 3,4,5-trihydroxybenzoate, 77322-54-4, CHEBI:167697, DTXSID001030262 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 450.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCC4C(C)CC5C6CCC(C)C7CCCCC7C7CCCCC7C(C)CC5C(CC(C)C(C1)C2C34)C(CC(C)C1CCCCC1)C6 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CcccO)ccc6)O))O)))))O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H][C@H]%18OC=O)C=CC=O)CCC6ccC=O)O[C@H]%29%15)))cccc6O9))O))O))))))O))O)O)))))))))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 68.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2OC3CCCC4C(O)OC5C6COC(O)C7CCCCC7C7CCCCC7C(O)OC5C(OC(O)C(C1)C2C34)C(OC(O)C1CCCCC1)O6 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(8R,9S,27R,29S,30R)-2,3,14,15,16,19,20,21,36,36,37-undecahydroxy-6,11,24,32,35-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33-decaen-29-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H28O27 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=O)OC3C(OC(=O)c4ccccc4)OC4COC(=O)c5ccccc5-c5ccccc5C(=O)OC3C4OC(=O)c3cccc4c3C2C(C1)O4 |
| Inchi Key | FFNTWLBZRJZJEJ-PYGBXMOSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | granatin b |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC1(O)CC(C(=O)OC)=CC(=O)C1(O)O |
| Compound Name | Granatin B |
| Exact Mass | 952.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 952.082 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 952.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)40(59,60)41(23,61)68-31)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39+,41?/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C(C6(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)(O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8220326 - 2. Outgoing r'ship
FOUND_INto/from Terminalia Catappa (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9788171360536