IMPPAT Phytochemical information:
Isoreserpinine
Summary
IMPPAT Phytochemical identifier: IMPHY003718
Phytochemical name: Isoreserpinine
Synonymous chemical names:isoreserpinine
External chemical identifiers:CID:251563, ZINC:ZINC000004804519, SureChEMBL:SCHEMBL17089218
Chemical structure information
SMILES:
COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OCInChI:
InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20+/m0/s1InChIKey:
KXEMQEGRZWUKJS-NHMRUBIDSA-NDeepSMILES:
COcccccc6)[nH]cc5CCN[C@@H]6C[C@H][C@@H]C6)[C@H]C)OC=C6C=O)OCFunctional groups:
CN(C)C, COC(=O)C(C)=COC, cOC, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Yohimbine alkaloids
NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Steroidal alkaloids
NP-Likeness score: 1.307
Chemical structure download