Summary
IMPPAT Phytochemical identifier: IMPHY003721
Phytochemical name: Jatropholone A
Synonymous chemical names:jatropholone a, jatropholones a
External chemical identifiers:CID:14059526, ChEMBL:CHEMBL4214497, MolPort-044-726-570
Chemical structure information
SMILES:
C[C@H]1Cc2c(C1=O)c1C(=C)CC[C@H]3[C@@H](c1c(c2O)C)C3(C)CInChI:
InChI=1S/C20H24O2/c1-9-6-7-13-17(20(13,4)5)15-11(3)19(22)12-8-10(2)18(21)16(12)14(9)15/h10,13,17,22H,1,6-8H2,2-5H3/t10-,13-,17-/m0/s1InChIKey:
BMHPRIPRPDSKRK-SVKFGRERSA-NDeepSMILES:
C[C@H]CccC5=O))cC=C)CC[C@H][C@@H]c7cc%11O))C)))C3C)CFunctional groups:
cC(=C)C, cC(C)=O, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1CCC2CC2c2ccc3c(c21)C(=O)CC3Scaffold Graph/Node level:
CC1CCC2CC2C2CCC3CCC(O)C3C12Scaffold Graph level:
CC1CCC2CCC3C4CC4CCC(C)C3C12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: BenzenoidsClassyFire Class: Indanes
ClassyFire Subclass: Indanones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Jatropholane diterpenoids
NP-Likeness score: 2.508
Chemical structure download