Summary

IMPPAT Phytochemical identifier: IMPHY000365

Phytochemical name: Virescenine

Synonymous chemical names:
virescenine

External chemical identifiers:
CID:100964235, ZINC:ZINC000255222886

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Chemical structure information

SMILES:
COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O

InChI:
InChI=1S/C23H37NO6/c1-4-24-10-20(11-29-2)6-5-16(25)23-13-7-12-14(30-3)8-21(27,17(13)18(12)26)22(28,19(23)24)9-15(20)23/h12-19,25-28H,4-11H2,1-3H3/t12-,13-,14+,15-,16+,17-,18+,19-,20+,21-,22-,23-/m1/s1

InChIKey:
KLZURCUGZWEIAU-KJJIZPFLSA-N

DeepSMILES:
COC[C@@]CC[C@@H][C@@][C@@H]6C[C@][C@H]5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))O))))))O

Functional groups:
CN(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph/Node level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph level:
C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.296

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Chemical structure download