Summary

IMPPAT Phytochemical identifier: IMPHY011284

Phytochemical name: Thalidezine

Synonymous chemical names:
thalidezine

External chemical identifiers:
CID:320711

---

Chemical structure information

SMILES:
COc1c(OC)c2Oc3cc4c(cc3OC)CCN(C4Cc3ccc(Oc4cc(CC5c2c(c1O)CCN5C)ccc4OC)cc3)C

InChI:
InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)17-22-7-10-25(11-8-22)46-32-19-23(9-12-30(32)42-3)18-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3

InChIKey:
UYNHKOIUEXICNQ-UHFFFAOYSA-N

DeepSMILES:
COccOC))cOcccccc6OC))))CCNC6CccccOcccCCc%22cc%26O))CCN6C))))))))ccc6OC)))))))))cc6))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.805

---

Chemical structure download