Summary

IMPPAT Phytochemical identifier: IMPHY013908

Phytochemical name: Yanangin

Synonymous chemical names:
yanangine

External chemical identifiers:
CID:184528

---

Chemical structure information

SMILES:
COc1c2Oc3cc4CCN(C5c4cc3Oc2c2c(c1O)CCN(C2Cc1ccc(c(-c2cc(C5)ccc2O)c1)OC)C)C

InChI:
InChI=1S/C36H36N2O6/c1-37-11-9-21-17-30-31-18-23(21)26(37)15-19-5-7-28(39)24(13-19)25-14-20(6-8-29(25)41-3)16-27-32-22(10-12-38(27)2)33(40)35(42-4)36(44-30)34(32)43-31/h5-8,13-14,17-18,26-27,39-40H,9-12,15-16H2,1-4H3

InChIKey:
SKVLZQWBNXMJEZ-UHFFFAOYSA-N

DeepSMILES:
COccOcccCCNCc6cc%10Oc%14ccc%18O))CCNC6Cccccc-cccC%22)ccc6O)))))))c6))OC))))))))C))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2

Scaffold Graph/Node level:
C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31

Scaffold Graph level:
C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31

---

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: 1.588

---

Chemical structure download