Altertoxin I
PubChem CID: 104860
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| Compound Synonyms | Altertoxin I, 56258-32-3, Altertoxin-I, Altertoxin l, (12S,12aS,12bR)-4,9,12,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione, CCRIS 2190, 3,10-Perylenedione, 1,2,11,12,12a,12b-hexahydro-1,4,9,12a-tetrahydroxy-, (1S,12aR,12bS)-, 1,2,7,8,12b-pentahydro-1,4,6b,10-tetrahydroxyperylene-3,9-dione, altertoxin-1, CHEMBL521470, SCHEMBL22837286, DTXSID40971689, CHEBI:226199, HY-N6724, BDBM50479261, AKOS040740694, BA162708, DA-50365, Altertoxin I 10 microg/mL in Acetonitrile, CS-0085164, 814-312-7, Dihydroalterperylenol, 3,10-Perylenedione, 1,2,11,12,12a,12b-hexahydro-1,4,9,12a-tetrahydroxy-, [1S-(1a,12ass,12ba)]-, (1S,12aR,12bS)-1,2,11,12,12a,12b-Hexahydro-1,4,9,12a-tetrahydroxy-3,10-perylenedione |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P31749, O60285, O14965, Q96GD4, P15056, P24385, P41279, P00533, P54760, P24941, P04626, Q05397, P08069, P12931, P35968, P35916, P36888, P06213, P08581, P09619, P53350, P68400, O00444, Q02763, O14746 |
| Iupac Name | (12S,12aS,12bR)-4,9,12,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJIALGLHOBXNAT-KPOBHBOGSA-N |
| Fcsp3 | 0.3 |
| Logs | -5.135 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.848 |
| Compound Name | Altertoxin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.273258861538462 |
| Inchi | InChI=1S/C20H16O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-4,14,19,21-22,25-26H,5-7H2/t14-,19+,20-/m0/s1 |
| Smiles | C1C[C@]2([C@@H]3[C@H](CC(=O)C4=C(C=CC(=C34)C5=C2C(=C(C=C5)O)C1=O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sonneratia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all