[(8R,9S,27R,29S,30R,36S,37R,38R)-2,3,14,15,16,19,20,21,36,37-decahydroxy-6,11,24,32,35-pentaoxo-36-(2-oxopropyl)-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
PubChem CID: 101601927
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 447.0 |
| Hydrogen Bond Donor Count | 13.0 |
| 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 | CC=O)C[C@]O)C=O)C=C[C@@H][C@@]6O)Occ5cccc6O))O)))C=O)O[C@H][C@H][C@@H]OC%14=O)))[C@@H]O[C@@H]6COC=O)cc-ccC=O)O%14))ccO)cc6O))O))))))cO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 71.0 |
| 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 | 2210.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(8R,9S,27R,29S,30R,36S,37R,38R)-2,3,14,15,16,19,20,21,36,37-decahydroxy-6,11,24,32,35-pentaoxo-36-(2-oxopropyl)-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 |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H32O27 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=O)OC3C(OC(=O)c4ccccc4)OC4COC(=O)c5ccccc5-c5ccccc5C(=O)OC3C4OC(=O)c3cccc4c3C2C(C1)O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVBQHEGQMJLCBQ-OZMZSAIPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -1.772 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.485 |
| Synonyms | ellagi tannin, ellagitannin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO, COC(=O)C(C)=CC(C)=O, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cO[C@](C)(C)O |
| Compound Name | [(8R,9S,27R,29S,30R,36S,37R,38R)-2,3,14,15,16,19,20,21,36,37-decahydroxy-6,11,24,32,35-pentaoxo-36-(2-oxopropyl)-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 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 992.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 992.113 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 992.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.0472614450704265 |
| Inchi | InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)67-33-21-9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(5-19(49)29(54)32(24)57)39(60)68-35(33)36(69-41(15)62)42(66-21)70-37(58)11-2-16(46)27(52)17(47)3-11/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26+,33-,35+,36-,42+,43+,44-/m1/s1 |
| Smiles | CC(=O)C[C@@]1(C(=O)C=C2[C@@H]3[C@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@H]6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O[C@@H]5[C@H]([C@@H](O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O |
| Nring | 9.0 |
| 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 Caesalpinia Coriaria (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Epilobium Hirsutum (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9780896038776 - 5. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Quercus Robur (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788172363093 - 9. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:ISBN:9788185042084 - 10. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788190648943