12-Hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
PubChem CID: 104830
Connections displayed (default: 10).
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| Compound Synonyms | Muconomycin A, MLS002703008, 379Y, Neuro_000061, CHEMBL1733059, FV171535, SMR001566816, DB-048050 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione |
| Prediction Hob | 0.0 |
| Target Id | NPT918 |
| Xlogp | 2.4 |
| Molecular Formula | C27H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLUGUZJQJYVUHS-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.989 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.231 |
| Compound Name | 12-Hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.442672000000002 |
| Inchi | InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3 |
| Smiles | CC1CCOC(=O)C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnanthemum Amygdalinum (Plant) Rel Props:Source_db:cmaup_ingredients