(1S,2S,4S,4aS,5R,8aS)-1-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,5-dihydroxy-5-methoxycarbonyl-1,4a-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
PubChem CID: 162921838
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CCC3CCCC3)C3CCCCC23)CC1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C[C@@]O)C=O)O))[C@@][C@H][C@]6C)[C@]O)CCC6)))C=O)OC))))))C)C[C@@H]cccoc5)))))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(CCC3CCOC3)C3CCCCC23)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4S,4aS,5R,8aS)-1-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,5-dihydroxy-5-methoxycarbonyl-1,4a-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H40O14 |
| Scaffold Graph Node Bond Level | c1cc(CCC2CCC(OC3CCCCO3)C3CCCCC23)co1 |
| Inchi Key | QHRCDTOIELUASN-SLNGYGRDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | amritoside |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, CO[C@@H](C)OC, coc |
| Compound Name | (1S,2S,4S,4aS,5R,8aS)-1-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,5-dihydroxy-5-methoxycarbonyl-1,4a-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid |
| Exact Mass | 588.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 588.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H40O14/c1-24(9-14(29)13-6-8-39-12-13)16-5-4-7-26(36,23(35)38-3)25(16,2)17(10-27(24,37)22(33)34)41-21-20(32)19(31)18(30)15(11-28)40-21/h6,8,12,14-21,28-32,36-37H,4-5,7,9-11H2,1-3H3,(H,33,34)/t14-,15+,16-,17-,18+,19-,20+,21-,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@@]1([C@@H]2CCC[C@@]([C@@]2([C@H](C[C@]1(C(=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)(C(=O)OC)O)C[C@@H](C4=COC=C4)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
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