Summary

IMPPAT Phytochemical identifier: IMPHY003362

Phytochemical name: Thaliadanine

Synonymous chemical names:
thaliadanine

External chemical identifiers:
CID:181119, ZINC:ZINC000161113378

---

Chemical structure information

SMILES:
COc1cc2-c3c4[C@H](Cc2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC)OC)N(C)CCc4c(c(c3OC)OC)OC

InChI:
InChI=1S/C41H48N2O9/c1-42-12-10-22-16-32(45-3)30(44)19-26(22)28(42)15-24-18-33(46-4)35(48-6)21-31(24)52-36-17-23-14-29-37-25(11-13-43(29)2)39(49-7)41(51-9)40(50-8)38(37)27(23)20-34(36)47-5/h16-21,28-29,44H,10-15H2,1-9H3/t28-,29-/m0/s1

InChIKey:
HSYATSIKOGRUDZ-VMPREFPWSA-N

DeepSMILES:
COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C[C@@H]NC)CCcc6ccO)cc6)OC))))))))))))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC

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: 1.207

---

Chemical structure download