Oscillatoxin A
PubChem CID: 23247200
Connections displayed (default: 10).
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| Compound Synonyms | Oscillatoxin A, SCHEMBL16431073, DTXSID30985250, 66671-95-2 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-(hydroxymethyl)-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C31H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKTXURNRIDXUNG-QLZZVTGESA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -4.815 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.431 |
| Compound Name | Oscillatoxin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 578.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.417826482926833 |
| Inchi | InChI=1S/C31H46O10/c1-18(10-11-24(37-6)21-8-7-9-22(33)12-21)28-20(3)25-15-31(40-28)29(4,5)14-19(2)30(36,41-31)16-27(35)38-23(17-32)13-26(34)39-25/h7-9,12,18-20,23-25,28,32-33,36H,10-11,13-17H2,1-6H3/t18-,19+,20-,23+,24-,25-,28+,30-,31-/m0/s1 |
| Smiles | C[C@@H]1CC([C@@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)CO)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients