3'-trans-Cinnamoylindicine
PubChem CID: 91751315
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| Compound Synonyms | 3'-trans-cinnamoylindicine, PJJDXGUZICJPQG-CRHYPKLFSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC(C)CCC1CCC2CCCC21)CCC1CCCCC1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=CO[C@H][C@@]C=O)OCC=CCN[C@H]5[C@H]O)CC5)))))))))))CC)C))O))C)))/C=C/cccccc6 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCC(O)OCC1CCN2CCCC12 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-3-phenylprop-2-enoyl]oxyethyl]butanoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H31NO6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCCC(=O)OCC1=CCN2CCCC12 |
| Inchi Key | PJJDXGUZICJPQG-CRHYPKLFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 3'-trans-cinnamoyl-indicine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O, c/C=C/C(=O)OC |
| Compound Name | 3'-trans-Cinnamoylindicine |
| Exact Mass | 429.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 429.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H31NO6/c1-16(2)24(29,17(3)31-21(27)10-9-18-7-5-4-6-8-18)23(28)30-15-19-11-13-25-14-12-20(26)22(19)25/h4-11,16-17,20,22,26,29H,12-15H2,1-3H3/b10-9+/t17-,20+,22+,24+/m0/s1 |
| Smiles | C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)/C=C/C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075