Summary

IMPPAT Phytochemical identifier: IMPHY007279

Phytochemical name: 3'-Benzoylindicine

Synonymous chemical names:
3'-benzoyl-indicine

External chemical identifiers:
CID:91751312

---

Chemical structure information

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

InChI:
InChI=1S/C22H29NO6/c1-14(2)22(27,15(3)29-20(25)16-7-5-4-6-8-16)21(26)28-13-17-9-11-23-12-10-18(24)19(17)23/h4-9,14-15,18-19,24,27H,10-13H2,1-3H3/t15-,18+,19+,22+/m0/s1

InChIKey:
QRFQYTMJHJMQOP-DJZBOODTSA-N

DeepSMILES:
O=Ccccccc6))))))O[C@H][C@@]C=O)OCC=CCN[C@H]5[C@H]O)CC5)))))))))))CC)C))O))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCOC(=O)c1ccccc1)OCC1=CCN2CCCC12

Scaffold Graph/Node level:
OC(CCOC(O)C1CCCCC1)OCC1CCN2CCCC12

Scaffold Graph level:
CC(CCCC(C)C1CCCCC1)CCC1CCC2CCCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.455

---

Chemical structure download