Callystatin A
PubChem CID: 5471086
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| Compound Synonyms | Callystatin A, 189883-16-7, ZLK7N2R2D6, 20-epi-callystatin A, UNII-ZLK7N2R2D6, (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one, CHEBI:80782, 2H-Pyran-2-one, 6-((1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxo-1,3,7,9-heptadecatetraenyl)-5,6-dihydro-, (6R)-, (2R)-2-((1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl)-2,3-dihydropyran-6-one, 2H-Pyran-2-one, 6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxo-1,3,7,9-heptadecatetraenyl]-5,6-dihydro-, (6R)-, CHEMBL200899, SCHEMBL16072414, DTXSID501029737, NSC708248, NSC-708248, C16891, Q5023018, 2H-Pyran-2-one,9,11,13,15-pentamethyl-12-oxo-1,3,7,9-heptadecatetraenyl)-5,6-dihydro-, (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxo-heptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one, (6R)-6-((1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ETHYL-14-HYDROXY-5,9,11,13,15-PENTAMETHYL-12-OXO-1,3,7,9-HEPTADECATETRAEN-1-YL)-5,6-DIHYDRO-2H-PYRAN-2-ONE, 2H-PYRAN-2-ONE, 6-((1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ETHYL-14-HYDROXY-5,9,11,13,15-PENTAMETHYL-12-OXO-1,3,7,9-HEPTADECATETRAEN-1-YL)-5,6-DIHYDRO-, (6R)-, 2H-PYRAN-2-ONE, 6-(3-ETHYL-14-HYDROXY-5,9,11,13,15-PENTAMETHYL-12-OXO-1,3,7,9-HEPTADECATETRAENYL)-5,6-DIHYDRO-, (6R-(6R*(1E,3Z,5R*,7E,9E,11R*,13S*,14R*,15S*)))- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C29H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPJTWGLLJWBDQW-KMMMXHTBSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -4.182 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.851 |
| Compound Name | Callystatin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -6.5509354 |
| Inchi | InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1 |
| Smiles | CC[C@H](C)[C@H]([C@H](C)C(=O)[C@H](C)/C=C(\C)/C=C/C[C@@H](C)/C=C(/CC)\C=C\[C@H]1CC=CC(=O)O1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Trichosanthes Anguina (Plant) Rel Props:Source_db:npass_chem_all