Summary

IMPPAT Phytochemical identifier: IMPHY014626

Phytochemical name: Desacetoxyvindorosine

Synonymous chemical names:
vindolidine

External chemical identifiers:
CID:129320390

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Chemical structure information

SMILES:
COC(=O)[C@@]1(O)C[C@]2(CC)C=CC[NH+]3[C@@H]2[C@@]2(C1N(C)c1c2cccc1)CC3

InChI:
InChI=1S/C22H28N2O3/c1-4-20-10-7-12-24-13-11-21(17(20)24)15-8-5-6-9-16(15)23(2)18(21)22(26,14-20)19(25)27-3/h5-10,17-18,26H,4,11-14H2,1-3H3/p+1/t17-,18?,20-,21+,22+/m0/s1

InChIKey:
VCANAWRETHJMLW-CTILAWNOSA-O

DeepSMILES:
COC=O)[C@@]O)C[C@]CC))C=CC[NH+][C@@H]6[C@@]C%10NC)cc5cccc6))))))))CC5

Functional groups:
CC=CC, CO, COC(C)=O, C[NH+](C)C, cN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccccc4C34CC[NH+](C1)C24

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC4CCC12C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Plumeran-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.408

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Chemical structure download