Summary

IMPPAT Phytochemical identifier: IMPHY003303

Phytochemical name: Thalphinine

Synonymous chemical names:
thalfinine

External chemical identifiers:
CID:181110, ZINC:ZINC000161113029

---

Chemical structure information

SMILES:
COc1cc2[C@@H]3Cc4ccc(c(c4)Oc4ccc(C[C@H]5c6c(Oc(c1OC)c2CCN3C)c1OCOc1c(c6CCN5C)OC)cc4)OC

InChI:
InChI=1S/C39H42N2O8/c1-40-15-13-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)14-16-41(2)29(33)17-22-7-10-24(11-8-22)48-31-19-23(18-28(27)40)9-12-30(31)42-3/h7-12,19-20,28-29H,13-18,21H2,1-6H3/t28-,29-/m0/s1

InChIKey:
YPVVVGJEVFEYOG-VMPREFPWSA-N

DeepSMILES:
COccc[C@@H]Ccccccc6)OccccC[C@H]ccOcc%22OC)))c%20CCN%22C)))))))cOCOc5cc9CCN%13C)))))OC))))))))))))cc6))))))))OC

Functional groups:
CN(C)C, c1cOCO1, cOC, cOc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cc4c(c(c31)Oc1cccc3c1CCNC3C2)OCO4

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC4OCOC4C(OC4CCCC5C(C2)NCCC45)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CC5CCCC5C(CC5CCCC6C(CCCC56)CC(C1)C2)C34

---

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, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.779

---

Chemical structure download