Summary

IMPPAT Phytochemical identifier: IMPHY000358

Phytochemical name: Strychnochrysine

Synonymous chemical names:
strychnochrysine

External chemical identifiers:
CID:102095941, ZINC:ZINC000073242950

---

Chemical structure information

SMILES:
OC/C=C/1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]1[C@H](O)C(=CN([C@H]31)c1c4cccc1)c1cc2-c3[nH]c4c(c3CC[n+]2cc1CC)cccc4

InChI:
InChI=1S/C38H38N4O2/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23(12-16-43)27(18-33(38)41)34(36(28)44)37(38)42/h3-10,12,17,19,21,27,33-34,36-37,43-44H,2,11,13-16,18,20H2,1H3/p+1/b23-12+/t27-,33-,34-,36+,37-,38+/m0/s1

InChIKey:
QXXYTXDTJHCEMI-XRIXGUHOSA-O

DeepSMILES:
OC/C=CCNCC[C@@][C@@H]5C[C@@H]9[C@H][C@H]O)C=CN[C@H]%106)cc%11cccc6))))))))ccc-c[nH]ccc5CC[n+]9cc%13CC))))))))cccc6

Functional groups:
C/C=C(C)C, CN(C)C, CO, cC(C)=CN(c)C, c[n+](c)C, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34c5ccccc5N5C=C(c6cc[n+]7c(c6)-c6[nH]c8ccccc8c6CC7)CC(C1CC23)C54

Scaffold Graph/Node level:
CC1CN2CCC34C5CCCCC5N5CC(C6CCN7CCC8C9CCCCC9NC8C7C6)CC(C1CC23)C54

Scaffold Graph level:
CC1CC2CCC34C2CC1C1CC(C2CCC5CCC6C7CCCCC7CC6C5C2)CC(C2CCCCC23)C14

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.119

---

Chemical structure download