Summary

IMPPAT Phytochemical identifier: IMPHY014848

Phytochemical name: Songorine

Synonymous chemical names:
bullatine, songorine

External chemical identifiers:
CID:71456946, ChEMBL:CHEMBL2165580, ZINC:ZINC000028538801, FDASRS:64E5D8C741, MolPort-046-684-154

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Chemical structure information

SMILES:
CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@H](C1)C(=C)[C@H]2O)O

InChI:
InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1

InChIKey:
CBOSLVQFGANWTL-DVPYZRQCSA-N

DeepSMILES:
CCNC[C@]C)CC[C@@H][C@][C@H]8[C@H]C[C@H]95))[C@][C@H]5CC=O)[C@H]C6)C=C)[C@H]7O)))))))))))O

Functional groups:
C=C(C)C, CC(C)=O, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC1C(=O)CC2C12CCCC4CNC1C3CC42

Scaffold Graph/Node level:
CC1CC23CC1C(O)CC2C12CCCC4CNC1C3CC42

Scaffold Graph level:
CC1CC2C3(CC(C)C1C3)C1CC3C4CCCC32C1CC4

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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: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.609

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Chemical structure download