Koelzioside
PubChem CID: 11970035
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| Compound Synonyms | Koelzioside, NSC655893, NSC-655893 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCC(CC2C3CC3C3C(CC4CCCCC4)CCCC23)C1CC(C)CCC1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCCOCO[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3C6OCOCC)CCC6OC=O)/C=C/cccccc6)))))))))))OC=O)/C=C/cccccc6)))))))))))OC=O)C)))))))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCOC(OC2C3CCOC(OC4CCCCO4)C3C3OC23)C1OC(O)CCC1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [5-acetyloxy-2-[[(1S,2S,4S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-4-yl] (E)-3-phenylprop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H46O17 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCOC(OC2C3C=COC(OC4CCCCO4)C3C3OC23)C1OC(=O)C=Cc1ccccc1 |
| Inchi Key | NKORFEGGMJANHB-GOPUSLJUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | koelzioside, koelzioside [6-o-(2'',3''-di-o-cinnamoyl-4''-o-acetyl)-α-l-rhamnopyranosyl catalpol] |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, COC(C)OC, COC(C)O[C@H]1CCC=CO1, C[C@@H]1O[C@]1(C)C, c/C=C/C(=O)OC |
| Compound Name | Koelzioside |
| Exact Mass | 810.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.273 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 810.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H46O17/c1-21-33(52-22(2)44)35(54-27(45)15-13-23-9-5-3-6-10-23)36(55-28(46)16-14-24-11-7-4-8-12-24)40(51-21)56-34-25-17-18-50-38(29(25)41(20-43)37(34)58-41)57-39-32(49)31(48)30(47)26(19-42)53-39/h3-18,21,25-26,29-40,42-43,47-49H,19-20H2,1-2H3/b15-13+,16-14+/t21?,25-,26?,29-,30?,31?,32?,33?,34?,35?,36?,37+,38+,39?,40?,41-/m1/s1 |
| Smiles | CC1C(C(C(C(O1)OC2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)/C=C/C7=CC=CC=C7)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Koelzii (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145