Summary

IMPPAT Phytochemical identifier: IMPHY010616

Phytochemical name: Picrasidine R

Synonymous chemical names:
picrasidine r

Chemical structure information

SMILES:
COc1cnc(c2c1c1cccc(c1[nH]2)OC)C(=O)CCC(=O)c1ncc(c2c1[nH]c1c2cccc1OC)OC

InChI:
InChI=1S/C30H26N4O6/c1-37-19-9-5-7-15-23-21(39-3)13-31-27(29(23)33-25(15)19)17(35)11-12-18(36)28-30-24(22(40-4)14-32-28)16-8-6-10-20(38-2)26(16)34-30/h5-10,13-14,33-34H,11-12H2,1-4H3

InChIKey:
LOAYVFVYPWFISK-UHFFFAOYSA-N

DeepSMILES:
COccnccc6cccccc6[nH]9))OC)))))))))C=O)CCC=O)cncccc6[nH]cc5cccc6OC)))))))))))OC

Functional groups:
cC(C)=O, cOC, c[nH]c, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCC(=O)c1nccc2c1[nH]c1ccccc12)c1nccc2c1[nH]c1ccccc12

Scaffold Graph/Node level:
OC(CCC(O)C1NCCC2C3CCCCC3NC21)C1NCCC2C3CCCCC3NC21

Scaffold Graph level:
CC(CCC(C)C1CCCC2C3CCCCC3CC12)C1CCCC2C3CCCCC3CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.142

---

Chemical structure download