Gigantecin
PubChem CID: 10371925
Connections displayed (default: 10).
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| Compound Synonyms | Gigantecin, CHEMBL448180, (2S)-4-[(2R)-7-[(2R,5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-4-[(2R)-7-[(2R,5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C37H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJCVLDFXXAHQOH-FWWMILIYSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -5.975 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.622 |
| Compound Name | Gigantecin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 638.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.298447400000004 |
| Inchi | InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-12-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32-,33+,34-,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]2CC[C@H](O2)CCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinops Giganteus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Amuyon (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Arvensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Goniothalamus Cheliensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Goniothalamus Dolichocarpus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Goniothalamus Gardneri (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Goniothalamus Griffithii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Goniothalamus Howii (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Goniothalamus Macranthus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Goniothalamus Malayanus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Goniothalamus Sesquipedalis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Goniothalamus Thwaitesii (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Goniothalamus Undulatus (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Goniothalamus Waynaadensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Goniothalamus Wightii (Plant) Rel Props:Reference: