6'-(p-Hydroxybenzoyl)mussaenosidic acid, >=95% (LC/MS-ELSD)
PubChem CID: 23955877
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| Compound Synonyms | MEGxp0_000768, ACon1_000891, AKOS040734169, NCGC00169258-01, NCGC00169258-03, NS00097191, BRD-K32375164-001-01-3, 6'-(p-Hydroxybenzoyl)mussaenosidic acid, >=95% (LC/MS-ELSD), (1S,4AS,7S,7aS)-7-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((4-hydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid, (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC2CCCC3CCCC32)C1)C1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | Occcccc6))C=O)OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC1CCCC(OC2OCCC3CCCC32)O1)C1CCCCC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O12 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCCC(OC2OC=CC3CCCC32)O1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUXOFSAPFXGQID-KLZCBZFCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.536 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.291 |
| Synonyms | 6'-o-p-hydroxybenzoylmussaenosidic acid |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1, cC(=O)OC, cO |
| Compound Name | 6'-(p-Hydroxybenzoyl)mussaenosidic acid, >=95% (LC/MS-ELSD) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 496.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.173490542857144 |
| Inchi | InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acrocomia Sclerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alkanna Hirsutissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Amsinckia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Avrainvillea Nigricans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Buddleja Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Calea Megacephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cordyline Indivisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Corydalis Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Delphinium Campylocentrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Disepalum Plagioneurum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Drypetes Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Eremophila Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Grindelia Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Hakea Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Jasminum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Leucanthemum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Melaleuca Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Mentha Pulegiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
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FOUND_INto/from Phegopteris Bukoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Picris Radicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Pinus Picea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Piper Aequale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Primula Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Rhododendron Ferrugineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Rodgersia Podophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Salvia Nubicola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Scapania Nemorea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Vallaris Solanacea (Plant) Rel Props:Source_db:npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all