Summary

IMPPAT Phytochemical identifier: IMPHY010428

Phytochemical name: Elegansamine

Synonymous chemical names:
elegansamine

Chemical structure information

SMILES:
CON1c2ccccc2C2(C1=O)CC1N=C(C3CC2OCC13)C(CC1C(=O)OCC2C1C(O)CC2C)C

InChI:
InChI=1S/C29H36N2O6/c1-14-9-23(32)25-17(27(33)37-12-18(14)25)8-15(2)26-16-10-24-29(11-21(30-26)19(16)13-36-24)20-6-4-5-7-22(20)31(35-3)28(29)34/h4-7,14-19,21,23-25,32H,8-13H2,1-3H3

InChIKey:
WUEJGUJYZNAXBF-UHFFFAOYSA-N

DeepSMILES:
CONcccccc6CC9=O))CCN=CCCC8OCC96))))))CCCC=O)OCCC6CO)CC5C)))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2CCCC2C1CCC1=NC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3

Scaffold Graph/Node level:
OC1OCC2CCCC2C1CCC1NC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3

Scaffold Graph level:
CC1CCC2CCCC2C1CCC1CC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.712

---

Chemical structure download