Nyasicoside
PubChem CID: 10648327
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| Compound Synonyms | Nyasicoside, 111518-94-6, (2R,3R,4S,5S,6R)-2-[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, HY-N3167, AKOS032948161, DA-66284, FS-10142, CS-0023469, F92845, (2R,3R,4S,5S,6R)-2-{[(1R,2R)-1,5-BIS(3,4-DIHYDROXYPHENYL)-1-HYDROXYPENT-4-YN-2-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, -D-Glucopyranoside, (1R)-4-(3,4-dihydroxyphenyl)-1-[(R)-(3,4-dihydroxyphenyl)hydroxymethyl]-3-butynyl (9CI), (1R)-4-(3,4-Dihydroxyphenyl)-1-[(R)-(3,4-dihydroxyphenyl)hydroxymethyl]-3-butyn-1-yl -D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC(CC2CCCCC2)CC2CCCCC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H][C@@H]cccccc6)O))O)))))O))CC#Ccccccc6)O))O))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCC(CCCC(CC2CCCCC2)OC2CCCCO2)CC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26O11 |
| Scaffold Graph Node Bond Level | C(#Cc1ccccc1)CC(Cc1ccccc1)OC1CCCCO1 |
| Inchi Key | STEZVHWESYNLGU-XRWAXFQNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | nyasicoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, cC#CC, cO |
| Compound Name | Nyasicoside |
| Exact Mass | 478.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 478.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C23H26O11/c24-10-18-20(30)21(31)22(32)23(34-18)33-17(19(29)12-5-7-14(26)16(28)9-12)3-1-2-11-4-6-13(25)15(27)8-11/h4-9,17-32H,3,10H2/t17-,18-,19-,20-,21+,22-,23-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C#CC[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Molineria Capitulata (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145