Fusarielin B
PubChem CID: 10432292
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | fusarielin B, (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol, (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-((E)-but-2-en-2-yl)-3-((1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl)-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho(1,2-b)oxirene-5,6-diol, CHEMBL228495, CHEBI:204083, 162341-18-6 |
|---|---|
| Topological Polar Surface Area | 93.5 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C25H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NJULGUREPHOGBR-RGIDNKBKSA-N |
| Fcsp3 | 0.76 |
| Logs | -3.928 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.713 |
| Compound Name | Fusarielin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.9038580000000014 |
| Inchi | InChI=1S/C25H40O5/c1-7-14(2)21-17(10-8-9-15(3)22(28)16(4)13-26)18-11-20(27)24(5,29)12-19(18)23-25(21,6)30-23/h7-10,16-23,26-29H,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)O)/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 Anamirta Cocculus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Caulerpa Peltata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Caulerpa Racemosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Caulerpa Serrulata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Caulerpa Sertularioides (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cocculus Diversifolius (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cocculus Hirsutus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cocculus Indicus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Cocculus Orbiculatus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Cocculus Sarmentosus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Cocculus Trilobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Dolichos Trilobus (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Erigeron Trilobus (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Eurycoma Sp (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Phaseolus Trilobus (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Pterocaulon Sp (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Rheum Sp (Plant) Rel Props:Reference: