Torachrysone 8-O-
PubChem CID: 503732
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| Compound Synonyms | Torachrysone 8-O-, A-D-glucoside, 245724-09-8, Torachrysone gentiobioside, DTXSID101110429, HY-N12997, 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone, 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2-naphthyl]ethanone, CS-1100279, 1-[8-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-1-hydroxy-6-methoxy-3-methyl-2-naphthalenyl]ethanone, 7-Acetyl-8-hydroxy-3-methoxy-6-methyl-1-naphthyl- 1->6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCC4CCCCC43)C2)CC1 |
| Np Classifier Class | Naphthalenes and derivatives |
| Deep Smiles | COcccO[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6)cccc6O))C=O)C)))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCCC4CCCCC43)O2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O14 |
| Scaffold Graph Node Bond Level | c1ccc2c(OC3CCCC(COC4CCCCO4)O3)cccc2c1 |
| Inchi Key | XCIHPNCERQKEMU-IFEXPISBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | torachrysone gentiobioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Torachrysone 8-O-, A-D-glucoside |
| Exact Mass | 570.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 570.5 |
| 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/C26H34O14/c1-9-4-11-5-12(36-3)6-13(17(11)20(31)16(9)10(2)28)38-26-24(35)22(33)19(30)15(40-26)8-37-25-23(34)21(32)18(29)14(7-27)39-25/h4-6,14-15,18-19,21-27,29-35H,7-8H2,1-3H3/t14-,15-,18-,19-,21+,22+,23-,24-,25-,26-/m1/s1 |
| Smiles | CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10478467