Summary

IMPPAT Phytochemical identifier: IMPHY000997

Phytochemical name: Fetidine

Synonymous chemical names:
fetidine

External chemical identifiers:
CID:442233, ChEBI:5049, ZINC:ZINC000004098093, SureChEMBL:SCHEMBL2989372

---

Chemical structure information

SMILES:
COc1cc2-c3c(O)c(OC)cc4c3[C@H](Cc2cc1Oc1c(ccc(c1OC)OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC)N(C)CC4

InChI:
InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/t28-,29-/m0/s1

InChIKey:
IBHSRCBKJMEBQB-VMPREFPWSA-N

DeepSMILES:
COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14Occcccc6OC)))OC)))))C[C@@H]NC)CCcc6ccOC))cc6)OC)))))))))))))))))))NC)CC6

Functional groups:
CN(C)C, cO, cOC, cOc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.07

---

Chemical structure download