[(1'R,3aS,4'R,5'S,6R,6aR,23'R,25'S,26'R,37'S)-3,6a,10',11',12',15',16',17',31',32',36',37'-dodecahydroxy-2',5,7',20',28',38'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,40'-3,6,21,24,27,42-hexaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 44576136
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL451935 |
|---|---|
| Topological Polar Surface Area | 506.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2570.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1'R,3aS,4'R,5'S,6R,6aR,23'R,25'S,26'R,37'S)-3,6a,10',11',12',15',16',17',31',32',36',37'-dodecahydroxy-2',5,7',20',28',38'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,40'-3,6,21,24,27,42-hexaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C48H36O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRCVTOCCIUZECE-KMLGUNRISA-N |
| Fcsp3 | 0.3541666666666667 |
| Logs | -1.607 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.304 |
| Compound Name | [(1'R,3aS,4'R,5'S,6R,6aR,23'R,25'S,26'R,37'S)-3,6a,10',11',12',15',16',17',31',32',36',37'-dodecahydroxy-2',5,7',20',28',38'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,40'-3,6,21,24,27,42-hexaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1108.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1108.12 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1108.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1662771265822816 |
| Inchi | InChI=1S/C48H36O31/c49-14-1-10(2-15(50)25(14)56)37(62)78-41-34-33-31(20(73-41)8-71-38(63)11-3-16(51)26(57)29(60)22(11)23-12(39(64)74-33)4-17(52)27(58)30(23)61)76-42(66)44-6-21(55)46(68,9-45(44)43(67)77-36-19(54)7-72-48(36,45)70)47(69)35(44)24-13(40(65)75-34)5-18(53)28(59)32(24)79-47/h1-5,19-20,31,33-36,41,49-54,56-61,68-70H,6-9H2/t19?,20-,31-,33+,34-,35?,36+,41+,44+,45-,46+,47?,48+/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(=C(C6=C5C7[C@@]8(CC(=O)[C@](C7(O6)O)(C[C@@]89C(=O)O[C@@H]2[C@@]9(OCC2O)O)O)C(=O)O3)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all