Summary

IMPPAT Phytochemical identifier: IMPHY009487

Phytochemical name: 5-Oxoleurosine

Synonymous chemical names:
21'-oxoleurosine, 5'-oxoeurosine

External chemical identifiers:
CID:124201479

---

Chemical structure information

SMILES:
COc1cc2N(C)C3C4(c2cc1[C@]1(CC2CN(CCc5c1[nH]c1c5cccc1)C(=O)[C@]1([C@@H]2O1)CC)C(=O)OC)CCN1C4[C@@]([C@H](C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1

InChI:
InChI=1S/C46H54N4O10/c1-8-42-16-12-18-49-20-17-43(36(42)49)29-21-30(33(56-5)22-32(29)48(4)37(43)46(55,41(54)58-7)38(42)59-25(3)51)44(40(53)57-6)23-26-24-50(39(52)45(9-2)35(26)60-45)19-15-28-27-13-10-11-14-31(27)47-34(28)44/h10-14,16,21-22,26,35-38,47,55H,8-9,15,17-20,23-24H2,1-7H3/t26?,35-,36?,37?,38-,42-,43?,44+,45-,46?/m1/s1

InChIKey:
IXEWHIPHOXLHJV-YBLQZKTJSA-N

DeepSMILES:
COcccNC)CCc5cc9[C@]CCCNCCcc9[nH]cc5cccc6)))))))))))C=O)[C@][C@@H]6O3))CC))))))))C=O)OC)))))))CCNC5[C@@][C@H]C9O)C=O)OC))))OC=O)C))))CC))C=CC6

Functional groups:
CC(=O)OC, CC=CC, CN(C)C, CN1CC[C@H]2O[C@@]2(C)C1=O, CO, COC(C)=O, cN(C)C, cOC, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2OC2C2CC(c3ccc4c(c3)C35CCN6CC=CC(CCC3N4)C65)c3[nH]c4ccccc4c3CCN1C2

Scaffold Graph/Node level:
OC1C2OC2C2CC(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)C3NC4CCCCC4C3CCN1C2

Scaffold Graph level:
CC1C2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C2)C2CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vinca alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids)

NP-Likeness score: 1.519

---

Chemical structure download