4,25-Dehydro-22-deoxyminiolutelide B
PubChem CID: 71608261
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| Compound Synonyms | 4,25-Dehydro-22-deoxyminiolutelide B, methyl (1R,10S,12R,13R,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-20-carboxylate, Methyl (1R,10S,12R,13R,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo(16.3.1.0,.0,.0,.0,)docosa-3,8-diene-20-carboxylic acid, methyl (1R,10S,12R,13R,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo(16.3.1.03,8.010,21.012,20.015,19)docosa-3,8-diene-20-carboxylate, Methyl (1R,10S,12R,13R,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0,.0,.0,.0,]docosa-3,8-diene-20-carboxylic acid, CHEBI:205383 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,10S,12R,13R,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-20-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C26H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSIAJGSCGQAALW-BEQYNWFXSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.809 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.149 |
| Compound Name | 4,25-Dehydro-22-deoxyminiolutelide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4615054000000014 |
| Inchi | InChI=1S/C26H30O9/c1-11-13-8-17(27)35-22(3,4)14(13)9-16-24(6)15(11)10-23(5)18-19(33-20(23)28)32-12(2)26(30,34-16)25(18,24)21(29)31-7/h8-9,12,15-16,18-19,30H,1,10H2,2-7H3/t12-,15-,16+,18+,19+,23+,24+,25-,26+/m1/s1 |
| Smiles | C[C@@H]1[C@]2([C@]3([C@H]4[C@@H](O1)OC(=O)[C@]4(C[C@H]5[C@]3([C@@H](O2)C=C6C(=CC(=O)OC6(C)C)C5=C)C)C)C(=O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ajuga Bracteosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Allium Monspessulanum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Arbutus Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Taurica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bruguiera Gymnorhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Buchenavia Tetraphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cinnamosma Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Echiochilon Pauciflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Fumaria Kraliki (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Helichrysum Nudifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hypoxis Nyasica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Isoberlinia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Justicia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Macaranga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Otostegia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Paranephelius Uniflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Petalostemon Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Podocarpus Amarus (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Sonneratia Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Tephroseris Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Teucrium Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Ulva Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Veltheimia Viridifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Source_db:cmaup_ingredients