Summary

IMPPAT Phytochemical identifier: IMPHY011355

Phytochemical name: 3'-trans-Cinnamoylindicine

Synonymous chemical names:
3'-trans-cinnamoyl-indicine

External chemical identifiers:
CID:91751315

---

Chemical structure information

SMILES:
O=C(O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)/C=C/c1ccccc1

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

InChIKey:
PJJDXGUZICJPQG-CRHYPKLFSA-N

DeepSMILES:
O=CO[C@H][C@@]C=O)OCC=CCN[C@H]5[C@H]O)CC5)))))))))))CC)C))O))C)))/C=C/cccccc6

Functional groups:
CC=C(C)C, CN(C)C, CO, COC(C)=O, c/C=C/C(=O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCCC(=O)OCC1=CCN2CCCC12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCC(O)OCC1CCN2CCCC12

Scaffold Graph level:
CC(CCCC(C)CCC1CCC2CCCC21)CCC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acid esters

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.523

---

Chemical structure download