Thesinine-4'-O-beta-D-glucoside
PubChem CID: 90478759
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| Compound Synonyms | DPG1D4BJHB, UNII-DPG1D4BJHB, Thesinine-4'-O-beta-D-glucoside, 460730-79-4, THESININE-4'-O-.BETA.-D-GLUCOSIDE, 2-PROPENOIC ACID, 3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2E)-, DTXSID30196708, ((1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl (E)-3-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoate, [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate, DTXCID30119199, Q27276521, 2-PROPENOIC ACID, 3-(4-(BETA-D-GLUCOPYRANOSYLOXY)PHENYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(CC2CCCCC2)CC1)CCC1CCC2CCCC21 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)OC[C@@H]CCN[C@@H]5CCC5))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCC(OC2CCCCO2)CC1)OCC1CCN2CCCC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H31NO8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc(OC2CCCCO2)cc1)OCC1CCN2CCCC12 |
| Inchi Key | VRWXOVDCMDXQDO-VDEBYVOPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | thesinine-4'-o-beta-d-glucoside, thesinine-4-o-beta-d-glucoside |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c/C=C/C(=O)OC, cO[C@@H](C)OC |
| Compound Name | Thesinine-4'-O-beta-D-glucoside |
| Exact Mass | 449.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 449.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18+,20+,21-,22+,23+/m0/s1 |
| Smiles | C1C[C@@H]2[C@@H](CCN2C1)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Borago Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12031432