Summary

IMPPAT Phytochemical identifier: IMPHY004459

Phytochemical name: Thaliadine

Synonymous chemical names:
(s)-thaliadine, thaliadine

External chemical identifiers:
CID:5321903, ZINC:ZINC000085835856

---

Chemical structure information

SMILES:
COc1cc2-c3c4[C@H](Cc2cc1Oc1cc(OC)c(cc1C=O)OC)N(C)CCc4c(c(c3OC)OC)OC

InChI:
InChI=1S/C30H33NO8/c1-31-9-8-18-26-20(31)10-16-11-25(39-21-14-24(35-4)22(33-2)12-17(21)15-32)23(34-3)13-19(16)27(26)29(37-6)30(38-7)28(18)36-5/h11-15,20H,8-10H2,1-7H3/t20-/m0/s1

InChIKey:
CTIIMTXWHVNAII-FQEVSTJZSA-N

DeepSMILES:
COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C=O))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC

Functional groups:
CN(C)C, cC=O, cOC, cOc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1

Scaffold Graph level:
C1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1

---

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

NP-Likeness score: 1.116

---

Chemical structure download