6-O-Cinnamoylcatalpol
PubChem CID: 71307080
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| Compound Synonyms | 6-O-Cinnamoylcatalpol, 136807-41-5, 6-O-Cinnamoyl Catalpol, [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-phenylprop-2-enoate, PicrosideI, Picroside 1, Picroside I,(S), AKOS037514781, FS-10318, CS-0023209, Oxireno[4,5]cyclopenta[1,2-c]pyran, -D-glucopyranoside deriv. Oxireno[4,5]cyclopenta[1,2-c]pyran, -D-glucopyranoside deriv. |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C2CC2C2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)/C=C/cccccc6)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C2CCOC(OC3CCCCO3)C2C2OC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-phenylprop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C2C=COC(OC3CCCCO3)C2C2OC12 |
| Inchi Key | BSYHSWKTXMTFNF-NTLZGZQOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | picroside 1 |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C, c/C=C/C(=O)OC |
| Compound Name | 6-O-Cinnamoylcatalpol |
| Exact Mass | 492.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 492.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H28O11/c25-10-14-17(28)18(29)19(30)23(32-14)34-22-16-13(8-9-31-22)20(21-24(16,11-26)35-21)33-15(27)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25-26,28-30H,10-11H2/b7-6+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:ISBN:9788172362461