Phyllanthostatin 1
PubChem CID: 5358585
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| Compound Synonyms | Phyllanthostatin 1, NSC266492, Phyllanthocide, PHYLLANTHOSIDE (B680433K120), SPRXHKASMRXNPC-WTBIFLSVSA-N, NSC-266492 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C40H52O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPRXHKASMRXNPC-WTBIFLSVSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.389 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.524 |
| Compound Name | Phyllanthostatin 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 804.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 804.32 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 804.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.0641965368421085 |
| Inchi | InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-32(46)35(53-23(5)42)33(21(3)51-38)55-37-31(45)34(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20?,21?,25+,26+,27-,28+,30?,31?,32?,33?,34?,35?,37?,38?,39+,40?/m0/s1 |
| Smiles | C[C@H]1COC2(C[C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@@]4(CO4)[C@@H]5CC[C@H](C[C@@H]5O2)C(=O)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O)OC(=O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients