Macrodaphnidin
PubChem CID: 21589083
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| Compound Synonyms | YUZURIMINE, Macrodaphnidin, CHEMBL2063000, AKOS040752911, methyl rel-(3R,6R,10aS,11S,12aS)- 5-acetoxy-5a-acetoxymethyl-12b-hydroxy-3-methyl- 2,3,3a,5,5a,6,7,8,9,10,10a,11,12,12b-tetradecahydro-4H-1,6- methanocyclopenta[1,8]azuleno[4,3-a-g]indole-11-carboxylate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,3R,4R,10S,14S,15R,17R,18S,19R)-17-acetyloxy-18-(acetyloxymethyl)-19-hydroxy-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C27H37NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCARXYHNISKVGD-NSDVBFOASA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -3.933 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.889 |
| Compound Name | Macrodaphnidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 487.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 487.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 487.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3712766000000016 |
| Inchi | InChI=1S/C27H37NO7/c1-14-11-28-12-18-7-5-17-6-8-19-20(24(31)33-4)10-26(23(17)19)25(18,13-34-15(2)29)22(35-16(3)30)9-21(14)27(26,28)32/h14,18-22,32H,5-13H2,1-4H3/t14-,18-,19-,20-,21-,22-,25-,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@]56[C@]3([C@@H](C[C@H]1[C@@]62O)OC(=O)C)COC(=O)C)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients