Summary

IMPPAT Phytochemical identifier: IMPHY009248

Phytochemical name: Ochropposine

Synonymous chemical names:
ochropposine

External chemical identifiers:
CID:101683083, ZINC:ZINC000013312031

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC1=[N+](C2)CCc2c1[nH]c1c2cc(c(c1)OC)OC)C

InChI:
InChI=1S/C23H26N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16H,5-7,10H2,1-4H3/p+1/t12-,14-,16-/m0/s1

InChIKey:
YKOOKHOFIMWSCN-NOLJZWGESA-O

DeepSMILES:
COC=O)C=CO[C@H][C@H][C@@H]6CC=[N+]C6)CCcc6[nH]cc5cccc6)OC)))OC))))))))))))))))C

Functional groups:
COC(=O)C(C)=COC, cC(C)=[N+](C)C, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3=[N+](CCc4c3[nH]c3ccccc43)CC2CO1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.19

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Chemical structure download