6-O-Syringoylajugol
PubChem CID: 15736667
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| Compound Synonyms | 6-O-Syringoylajugol, 144049-72-9, [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-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-5-yl] 4-hydroxy-3,5-dimethoxybenzoate, HY-N2728, AKOS032962435, DA-60532, FS-10360, CS-0023221, -D-Glucopyranoside, 1,4,5,6,7,7a-hexahydro-7-hydroxy-5-[(4-hydroxy-3,5-dimethoxybenzoyl)oxy]-7-methylcyclopenta[c]pyran-1-yl, [1S-(1,4a,5,7,7a)]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2C(CC3CCCCC3)CCCC12)C1CCCCC1 |
| 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)O)C[C@H]5OC=O)cccOC))ccc6)OC)))O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1CCC2C(OC3CCCCO3)OCCC12)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-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-5-yl] 4-hydroxy-3,5-dimethoxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O13 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2C(OC3CCCCO3)OC=CC12)c1ccccc1 |
| Inchi Key | GVBVLPSUZPTMSB-PTKOVHFESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 6-o-syringoyl-ajugol |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC=CO1, cC(=O)OC, cO, cOC |
| Compound Name | 6-O-Syringoylajugol |
| Exact Mass | 528.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 528.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H32O13/c1-24(31)8-14(35-21(30)10-6-12(32-2)17(26)13(7-10)33-3)11-4-5-34-22(16(11)24)37-23-20(29)19(28)18(27)15(9-25)36-23/h4-7,11,14-16,18-20,22-23,25-29,31H,8-9H2,1-3H3/t11-,14+,15+,16+,18+,19-,20+,22-,23-,24-/m0/s1 |
| Smiles | C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C(=C4)OC)O)OC)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 Verbascum Thapsus (Plant) Rel Props:Reference:ISBN:9788172363093