Swertiamacroside
PubChem CID: 6443992
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| Compound Synonyms | Swertiamacroside, 128585-97-7, 1-O-Caffeoyl-O-rutinose ester, 1-O-Caffeoyl-6-O-alpha-rhamnopyranosyl-beta-glycopyranoside, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, beta-D-Glucopyranose, 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, 1-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=CO[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCC(COC2CCCCO2)O1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H28O13 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCC(COC2CCCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMCOATNLXZKVSB-JRQIJAMCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.329 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.447 |
| Synonyms | swertiamacroside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)O[C@@H](C)OC, cO |
| Compound Name | Swertiamacroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 488.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.0942286352941184 |
| Inchi | InChI=1S/C21H28O13/c1-8-14(25)16(27)18(29)20(32-8)31-7-12-15(26)17(28)19(30)21(33-12)34-13(24)5-3-9-2-4-10(22)11(23)6-9/h2-6,8,12,14-23,25-30H,7H2,1H3/b5-3+/t8-,12+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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FOUND_INto/from Swertia Swertopsis (Plant) Rel Props:Reference: - 196. Outgoing r'ship
FOUND_INto/from Swertia Thomsonii (Plant) Rel Props:Reference: - 197. Outgoing r'ship
FOUND_INto/from Swertia Tosaensis (Plant) Rel Props:Reference: - 198. Outgoing r'ship
FOUND_INto/from Ternstroemia Japonica (Plant) Rel Props:Reference: - 199. Outgoing r'ship
FOUND_INto/from Tilia Japonica (Plant) Rel Props:Reference: - 200. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Reference: - 201. Outgoing r'ship
FOUND_INto/from Torilis Leptophylla (Plant) Rel Props:Reference: - 202. Outgoing r'ship
FOUND_INto/from Trapa Japonica (Plant) Rel Props:Reference: - 203. Outgoing r'ship
FOUND_INto/from Youngia Japonica (Plant) Rel Props:Reference: