Rostratin A
PubChem CID: 11293291
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| Compound Synonyms | rostratin A, CHEBI:66310, (1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-Tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,12-dione, (1S,4S,4aS,6aR,7aS,8S,11S,11aS,13aR,14aS)-1,4,8,11-tetrahydroxydodecahydro-1H,7H-6a,13a-epidithiopyrazino[1,2-a:4,5-a']diindole-6,13-dione, 752236-16-1, (1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo(9.9.2.01,13.03,11.04,9.014,19)docosane-2,12-dione, (1S,4S,4aS,6aR,7aS,8S,11S,11aS,13aR,14aS)-1,4,8,11-tetrahydroxydodecahydro-1H,7H-6a,13a-epidithiopyrazino(1,2-a:4,5-a')diindole-6,13-dione, CHEMBL462959, SCHEMBL17971339, HY-N10203, CS-0372664, Q27134851 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C18H24N2O6S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJDXMQJEYGMBMN-FQPNBHNHSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.603 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.806 |
| Compound Name | Rostratin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.108 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.108 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7660984000000006 |
| Inchi | InChI=1S/C18H24N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-14,21-24H,1-6H2/t7-,8-,9+,10+,11+,12+,13+,14+,17-,18-/m1/s1 |
| Smiles | C1C[C@@H]([C@@H]2[C@@H]([C@H]1O)C[C@]34N2C(=O)[C@@]5(C[C@@H]6[C@H](CC[C@@H]([C@H]6N5C3=O)O)O)SS4)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients