Berkeleyacetal B
PubChem CID: 24179626
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| Compound Synonyms | berkeleyacetal B, methyl (1S,2S,11R,12R,14R,17R,19S,21R)-2,6,6,14,19-pentamethyl-8,15,20-trioxospiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-1-carboxylate, Methyl (1's,2R,2's,12'r,14'r,17'r,19's,21'r)-2',6',6',14',19'-pentamethyl-8',15',20'-trioxo-7',16',18'-trioxaspiro(oxirane-2,11'-pentacyclo(12.6.1.0,.0,.0,)henicosane)-4',9'-diene-1'-carboxylic acid, Methyl (1's,2R,2's,12'r,14'r,17'r,19's,21'r)-2',6',6',14',19'-pentamethyl-8',15',20'-trioxo-7',16',18'-trioxaspiro[oxirane-2,11'-pentacyclo[12.6.1.0,.0,.0,]henicosane]-4',9'-diene-1'-carboxylic acid, methyl (1S,2S,11R,12R,14R,17R,19S,21R)-2,6,6,14,19-pentamethyl-8,15,20-trioxospiro(7,16,18-trioxapentacyclo(12.6.1.02,12.05,10.017,21)henicosa-4,9-diene-11,2'-oxirane)-1-carboxylate, CHEMBL252921, CHEBI:205398 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,2S,11R,12R,14R,17R,19S,21R)-2,6,6,14,19-pentamethyl-8,15,20-trioxospiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C26H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZKVBCSVEVIEBX-YJCISAIBSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.717 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.692 |
| Compound Name | Berkeleyacetal 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4930054000000017 |
| Inchi | InChI=1S/C26H30O9/c1-12-18(28)26(21(30)31-6)17-19(33-12)34-20(29)23(17,4)10-15-24(26,5)8-7-13-14(25(15)11-32-25)9-16(27)35-22(13,2)3/h7,9,12,15,17,19H,8,10-11H2,1-6H3/t12-,15+,17+,19+,23+,24-,25-,26-/m0/s1 |
| Smiles | C[C@H]1C(=O)[C@@]2([C@@H]3[C@H](O1)OC(=O)[C@@]3(C[C@@H]4[C@@]2(CC=C5C(=CC(=O)OC5(C)C)[C@@]46CO6)C)C)C(=O)OC |
| 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 Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Echiochilon Pauciflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Fumaria Kraliki (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Helichrysum Nudifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Hypoxis Nyasica (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Isoberlinia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Justicia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Macaranga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Otostegia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Paranephelius Uniflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Petalostemon Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Podocarpus Amarus (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Sonneratia Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Tephroseris Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Teucrium Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Ulva Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Veltheimia Viridifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Source_db:cmaup_ingredients