Summary

IMPPAT Phytochemical identifier: IMPHY005834

Phytochemical name: Deoxyvobtusine

Synonymous chemical names:
deoxyvobtusine

External chemical identifiers:
CID:56673596, ChEMBL:CHEMBL1797184, ZINC:ZINC000072173284

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@]1(CN2CC4)C[C@@H]2C[C@]45CCO[C@H]4CCN4[C@@H]5[C@@]5([C@H]2N(C1)c1c(OC)cccc51)CC4)cccc3

InChI:
InChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25,31,34,36-38,44H,10-24H2,1-2H3/t25-,31+,34+,36+,37+,38+,39+,40-,41+,42+,43+/m1/s1

InChIKey:
IWNZQRZTZRLAFI-AYMQSLGUSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCO[C@H]5[C@]CN9CC%12))))C[C@@H]C[C@]CCO[C@H]5CCN[C@@H]9[C@@][C@H]%13NC%17)ccOC))cccc96))))))))CC5)))))))))))))))))))))))cccc6

Functional groups:
CN(C)C, COC, cN(C)C, cNC(C)=C(C)C(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CC4(CC5CC67CCOC6CCN6CCC8(c9ccccc9N(C4)C58)C67)C4OCCC4(C1)C23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC34CCOC3C3(CC5CC67CCOC6CCN6CCC8(C9CCCCC9N(C3)C58)C67)CN3CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC34CCCC3C3(CC5CC67CCCC6CCC6CCC8(C9CCCCC9C(C3)C58)C67)CC3CCC12C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.501

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Chemical structure download