[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 21637831
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| Compound Synonyms | SCHEMBL4039544 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 349.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C)))))))))OC=O)C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H54O24 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 |
| Inchi Key | DKEDPORDDYCQMG-PYILKZBMSA-N |
| Rotatable Bond Count | 22.0 |
| Synonyms | tubuloside c |
| Functional Groups | CC(=O)OC, CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Exact Mass | 954.301 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 954.301 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 954.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H54O24/c1-18-35(60-19(2)45)37(61-20(3)46)40(63-22(5)48)43(59-18)67-38-36(66-31(53)11-8-23-6-9-25(49)27(51)14-23)30(17-58-41-34(56)33(55)32(54)29(16-44)64-41)65-42(39(38)62-21(4)47)57-13-12-24-7-10-26(50)28(52)15-24/h6-11,14-15,18,29-30,32-44,49-52,54-56H,12-13,16-17H2,1-5H3/b11-8+/t18-,29+,30+,32+,33-,34+,35-,36+,37+,38-,39+,40+,41+,42+,43-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)OC(=O)C)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Mongolica (Plant) Rel Props:Reference:ISBN:9788185042138