Neoschaftoside
PubChem CID: 442619
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| Compound Synonyms | Neoschaftoside, 61328-41-4, Neoshaftoside, CHEBI:7513, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one, apigenin 6-C-beta-D-glucopyranosyl-8-C-beta-L-arabinopyranoside, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)chromen-4-one, C10110, DTXSID901317427, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)chromen-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one, AKOS040763561, FS-7480, DA-76094, XN161716, E89000, Q27107518, Apigenin 6-C-b-D-glucopyranosyl-8-C-b-L-arabinopyranoside, Apigenin 6-C-I2-D-glucopyranosyl-8-C-I2-L-arabinopyranoside, 8-?-L-Arabinopyranosyl-6-?-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@H]OC[C@@H][C@H][C@H]6O))O))O)))))ccc6O))c=O)cco6)cccccc6))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O14 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMDUKUSNQNWVET-LQYCTPBQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4230769230769231 |
| Logs | -2.343 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.411 |
| Synonyms | neoschaftoside, neoshaftoside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, c=O, cO, coc |
| Compound Name | Neoschaftoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 564.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.494475200000002 |
| Inchi | InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Orthosiphon Aristatus (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788172362140 - 4. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all