Phyllanemblinin C
PubChem CID: 44576229
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| Compound Synonyms | phyllanemblinin C, (4R,5S,7R,25S,26R,29R,30R,31S)-29-(Carboxymethyl)-13,14,15,18,19,20,31,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,32-hexaoxaheptacyclo(28.6.1.0,.0,.0,.0,.0,)heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylate, (4R,5S,7R,25S,26R,29R,30R,31S)-29-(Carboxymethyl)-13,14,15,18,19,20,31,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.0,.0,.0,.0,.0,]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylate, (4R,5S,7R,25S,26R,29S,30S,31S)-29-(carboxymethyl)-13,14,15,18,19,20,31,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo(28.6.1.04,25.07,26.011,16.017,22.033,37)heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid, (4R,5S,7R,25S,26R,29S,30S,31S)-29-(carboxymethyl)-13,14,15,18,19,20,31,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid, CHEMBL501660, 393529-37-8 |
|---|---|
| Topological Polar Surface Area | 467.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4R,5S,7R,25S,26R,29S,30S,31S)-29-(carboxymethyl)-13,14,15,18,19,20,31,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | True |
| Molecular Formula | C41H30O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPFWNDBMKIVWMS-GRVYUTMBSA-N |
| Fcsp3 | 0.2439024390243902 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Phyllanemblinin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 970.092 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 970.092 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 970.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.75730190434783 |
| Inchi | InChI=1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)34(55)68-39-33-32-30(65-38(59)12(6-19(47)48)23-22-11(37(58)67-33)5-17(46)27(52)31(22)69-41(23,62)40(60)61)18(64-39)7-63-35(56)9-3-15(44)25(50)28(53)20(9)21-10(36(57)66-32)4-16(45)26(51)29(21)54/h1-5,12,18,23,30,32-33,39,42-46,49-54,62H,6-7H2,(H,47,48)(H,60,61)/t12-,18+,23-,30+,32-,33+,39-,41-/m0/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(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@](O6)(C(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients