8-O-Cinnamoylmussaenosidic Acid
PubChem CID: 10744170
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| Compound Synonyms | 8-O-Cinnamoylmussaenosidic Acid, CHEBI:67352, CHEMBL1782503, (1S,4aS,7S,7aS)-7-methyl-7-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid, (1S,4aS,7S,7aS)-7-methyl-7-((E)-3-phenylprop-2-enoyl)oxy-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylic acid, BDBM50483924, Q27135810 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2CCCC(CC3CCCCC3)C21 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@]C)CC5))OC=O)/C=C/cccccc6)))))))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2CCOC(OC3CCCCO3)C21 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P35030 |
| Iupac Name | (1S,4aS,7S,7aS)-7-methyl-7-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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 | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2C=COC(OC3CCCCO3)C21 |
| Inchi Key | SKMCYGKNAPIRGG-GKBUEBNRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 8-o-cinnamoylmussaenosidic acid |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1, c/C=C/C(=O)OC |
| Compound Name | 8-O-Cinnamoylmussaenosidic Acid |
| Exact Mass | 506.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 506.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H30O11/c1-25(36-17(27)8-7-13-5-3-2-4-6-13)10-9-14-15(22(31)32)12-33-23(18(14)25)35-24-21(30)20(29)19(28)16(11-26)34-24/h2-8,12,14,16,18-21,23-24,26,28-30H,9-11H2,1H3,(H,31,32)/b8-7+/t14-,16-,18-,19-,20+,21-,23+,24+,25+/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)CO)O)O)O)OC(=O)/C=C/C4=CC=CC=C4 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Avicennia Officinalis (Plant) Rel Props:Reference:ISBN:9770972795006