Summary
IMPPAT Phytochemical identifier: IMPHY000762
Phytochemical name: Trachelogenin
Synonymous chemical names:trachelogenin
External chemical identifiers:CID:452855, ChEMBL:CHEMBL491178, ChEBI:9647, ZINC:ZINC000003589244, FDASRS:379VHZ3K1I, SureChEMBL:SCHEMBL3980011, MolPort-039-339-163
Chemical structure information
SMILES:
COc1cc(ccc1OC)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)OInChI:
InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1InChIKey:
YFVZKLQNMNKWSB-BTYIYWSLSA-NDeepSMILES:
COcccccc6OC)))))C[C@H]COC=O)[C@]5O)Ccccccc6)OC)))OFunctional groups:
CO, COC(C)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccccc1Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCCCC1Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Furanoid lignans
ClassyFire Subclass: Tetrahydrofuran lignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Dibenzylbutyrolactone lignans
NP-Likeness score: 1.375
Chemical structure download
