Summary
IMPPAT Phytochemical identifier: IMPHY003749
Phytochemical name: Ergosine
Synonymous chemical names:ergosine
External chemical identifiers:CID:105137, ChEBI:4823, ZINC:ZINC000056871298, FDASRS:6WF908487H, SureChEMBL:SCHEMBL260483
Chemical structure information
SMILES:
CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@](O2)(C)NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)O)CInChI:
InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1InChIKey:
NESVMZOPWPCFAU-ZPRCMDFASA-NDeepSMILES:
CCC[C@H]C=O)NCCC[C@H]5[C@]N9C=O)[C@]O5)C)NC=O)[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5)))))))))))))))))))O))))))))))CFunctional groups:
CN(C)C, CN(C)C(C)=O, C[C@@]1(NC(C)=O)O[C@](C)(O)N(C)C1=O, cC(C)=CC, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1Scaffold Graph/Node level:
OC(NC1OC2C3CCCN3C(O)CN2C1O)C1CNC2CC3CNC4CCCC(C2C1)C34Scaffold Graph level:
CC(CC1CC2C(CC(C)C3CCCC32)C1C)C1CCC2CC3CCC4CCCC(C2C1)C43
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Ergoline and derivatives
ClassyFire Subclass: Lysergic acids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Ergot alkaloids
NP-Likeness score: 1.092
Chemical structure download