Proliferin A
PubChem CID: 46217732
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| Compound Synonyms | Proliferin A, CHEBI:69726, ((1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-5-(2-methylpropanoyloxy)-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)-5,9-dimethyl-5-(2-methylpropanoyloxy)-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate, CHEMBL1927843, Q27138070 |
|---|---|
| Topological Polar Surface Area | 193.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| 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)-5,9-dimethyl-5-(2-methylpropanoyloxy)-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C42H54O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOQRPHFDWNYUIW-PPTAVVGOSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.305 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.621 |
| Compound Name | Proliferin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 798.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.346 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 798.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.524244536842105 |
| Inchi | InChI=1S/C42H54O15/c1-12-30(47)53-33-31-34(52-24(5)44)41-21-50-40(11,32(41)28(38(8,9)55-25(6)45)18-19-29(41)51-23(4)43)37(54-36(49)27-16-14-13-15-17-27)42(31,56-26(7)46)20-39(33,10)57-35(48)22(2)3/h13-19,22,28-29,31-34,37H,12,20-21H2,1-11H3/t28-,29+,31+,32-,33+,34+,37+,39+,40+,41+,42+/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)C(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C |
| Nring | 5.0 |
| 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