6'-(p-Hydroxybenzoyl)mussaenosidic acid
PubChem CID: 133554308
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| Compound Synonyms | 6'-(p-Hydroxybenzoyl)mussaenosidic acid, 87667-61-6, (1R,4aR,7R,7aR)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4aR,7R,7aR)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| 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 |
| Inchi Key | IUXOFSAPFXGQID-FWYFFURISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 6'-p-hydroxybenzoyl mussaenosidic acid, mussaenosidic acid, 6'-p-hydroxybenzoyl |
| 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 |
| 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 |
| 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+/m0/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 |
| 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 Vitex Negundo (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042114; The Ayurvedic Pharmacopoeia of India Part-1 Volume-9