Summary
IMPPAT Phytochemical identifier: IMPHY011491
Phytochemical name: Etioline
Synonymous chemical names:etiolin, etioline
External chemical identifiers:CID:12309791, ZINC:ZINC000053175252, SureChEMBL:SCHEMBL128049
Chemical structure information
SMILES:
C[C@H]1CCC(=NC1)[C@H]([C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)CInChI:
InChI=1S/C27H43NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,24+,25-,26-,27-/m0/s1InChIKey:
JMSRDKIFVZVAMX-AGQBKMEESA-NDeepSMILES:
C[C@H]CCC=NC6))[C@H][C@H][C@H]O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))CFunctional groups:
CC=C(C)C, CN=C(C)C, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C(CC4=NCCCC4)CCC3C2C1Scaffold Graph/Node level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1Scaffold Graph level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal alkaloids
NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Steroidal alkaloids
NP-Likeness score: 2.744
Chemical structure download