Proliferin B
PubChem CID: 46217847
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| Compound Synonyms | Proliferin B, CHEBI:69727, ((1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5-benzoyloxy-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoate, [(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5-benzoyloxy-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate, CHEMBL1927844, Q27138071 |
|---|---|
| Topological Polar Surface Area | 193.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5-benzoyloxy-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C45H52O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAOAKQUGRHFFFM-IPTJDTAJSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.184 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.847 |
| Compound Name | Proliferin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 832.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 832.331 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 832.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1958552000000005 |
| Inchi | InChI=1S/C45H52O15/c1-10-33(50)56-36-34-37(55-26(3)47)44-24-53-43(9,35(44)31(41(6,7)58-27(4)48)21-22-32(44)54-25(2)46)40(57-38(51)29-17-13-11-14-18-29)45(34,59-28(5)49)23-42(36,8)60-39(52)30-19-15-12-16-20-30/h11-22,31-32,34-37,40H,10,23-24H2,1-9H3/t31-,32+,34+,35-,36+,37+,40+,42+,43+,44+,45+/m0/s1 |
| Smiles | CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]([C@]2(C[C@@]1(C)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients