Phyllanthostatin A B680433K421
PubChem CID: 358828
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| Compound Synonyms | Phyllanthostatin A B680433K421, NSC618898, ZINC05809293, NSC-618898 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(acetyloxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxynaphthalene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C29H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQSAUOPDQAYSSQ-UHFFFAOYSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -4.239 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.113 |
| Compound Name | Phyllanthostatin A B680433K421 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 586.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.333289961904763 |
| Inchi | InChI=1S/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3 |
| Smiles | CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)OC5C(C(C(C(O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phryma Leptostachya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients