(1R,4R,5S,23R,25R,26R,32R)-10,11,12,15,16,17,32,35,36,40,40-undecahydroxy-25-(2-oxopropoxy)-3,6,21,24,27,33-hexaoxaoctacyclo[30.7.1.01,29.04,23.05,26.08,13.014,19.034,39]tetraconta-8,10,12,14,16,18,29,34(39),35,37-decaene-2,7,20,28,31-pentone
PubChem CID: 102268768
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 390.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(C)CC3CCC4CCC(C)C5CCCCC5C5CCCCC5C(C)CC3C4CC(C)C23CC1CC1CCCCC13 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | CC=O)CO[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H][C@H]%18OC=O)C=CC=O)[C@]C[C@@]6C=O)O[C@H]%27%13)))cccccc6O%10))O))O))))))O)O))O)))))))))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 61.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2C(O)OC3COC4COC(O)C5CCCCC5C5CCCCC5C(O)OC3C4OC(O)C23CC1OC1CCCCC13 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4R,5S,23R,25R,26R,32R)-10,11,12,15,16,17,32,35,36,40,40-undecahydroxy-25-(2-oxopropoxy)-3,6,21,24,27,33-hexaoxaoctacyclo[30.7.1.01,29.04,23.05,26.08,13.014,19.034,39]tetraconta-8,10,12,14,16,18,29,34(39),35,37-decaene-2,7,20,28,31-pentone |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H28O24 |
| Scaffold Graph Node Bond Level | O=C1OC2COC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC2C3OC(=O)C23CC(Oc4ccccc42)C(=O)C=C13 |
| Inchi Key | DFYXJCUWKFCCAO-VXSVGVEHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | aleurinin c |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, COC(C)=O, CO[C@@H](C)OC, cC(=O)OC, cO, cO[C@@]1(O)C(=O)C=C(C(=O)OC)CC1(O)O |
| Compound Name | (1R,4R,5S,23R,25R,26R,32R)-10,11,12,15,16,17,32,35,36,40,40-undecahydroxy-25-(2-oxopropoxy)-3,6,21,24,27,33-hexaoxaoctacyclo[30.7.1.01,29.04,23.05,26.08,13.014,19.034,39]tetraconta-8,10,12,14,16,18,29,34(39),35,37-decaene-2,7,20,28,31-pentone |
| Exact Mass | 856.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.097 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 856.6 |
| 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/C37H28O24/c1-9(38)7-56-33-29-28-27(60-34(51)35-12-2-3-14(39)23(45)26(12)61-36(52,37(35,53)54)18(42)6-13(35)32(50)59-29)17(57-33)8-55-30(48)10-4-15(40)21(43)24(46)19(10)20-11(31(49)58-28)5-16(41)22(44)25(20)47/h2-6,17,27-29,33,39-41,43-47,52-54H,7-8H2,1H3/t17-,27-,28+,29-,33-,35+,36+/m1/s1 |
| Smiles | CC(=O)CO[C@H]1[C@H]2[C@@H]3[C@@H]([C@H](O1)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)[C@@]67C8=C(C(=C(C=C8)O)O)O[C@](C6(O)O)(C(=O)C=C7C(=O)O2)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 Vernicia Fordii (Plant) Rel Props:Reference:ISBN:9788185042145