Dehydroxychlorofusarielin B
PubChem CID: 16756890
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | dehydroxychlorofusarielin B, (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-5-chloro-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol, (2S,3S,4E,6E)-7-((1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-((E)-but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho(1,2-b)oxiren-3-yl)-2,4-dimethylhepta-4,6-diene-1,3-diol, CHEMBL426203, CHEBI:188767, 946514-92-7 |
|---|---|
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-5-chloro-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C25H39ClO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NUVPMECBNLBBBB-RGIDNKBKSA-N |
| Fcsp3 | 0.76 |
| Logs | -4.36 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.957 |
| Compound Name | Dehydroxychlorofusarielin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.254 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.254 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 439.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.818323200000001 |
| Inchi | InChI=1S/C25H39ClO4/c1-7-14(2)21-17(10-8-9-15(3)22(28)16(4)13-27)18-11-20(26)24(5,29)12-19(18)23-25(21,6)30-23/h7-10,16-23,27-29H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1 |
| Smiles | C/C=C(\C)/[C@H]1[C@H]([C@@H]2C[C@H]([C@](C[C@H]2[C@H]3[C@@]1(O3)C)(C)O)Cl)/C=C/C=C(\C)/[C@H]([C@@H](C)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Trilobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all