Summary

IMPPAT Phytochemical identifier: IMPHY001917

Phytochemical name: (3R,7R,11R,15R)-3,11-bis[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione

Synonymous chemical names:
chaksine

External chemical identifiers:
CID:120699, ChEBI:3569, ZINC:ZINC000004098434

---

Chemical structure information

SMILES:
C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]1CN=C(N1)N)C)[C@@H]1CN=C(N1)N

InChI:
InChI=1S/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H2,1-2H3,(H3,23,25,27)(H3,24,26,28)/t13-,14-,15-,16-,17+,18+/m1/s1

InChIKey:
CGGAHJGHSHWGLE-WJQMWINMSA-N

DeepSMILES:
C[C@@H]CCC[C@@H]C=O)OC[C@@H]CCC[C@@H]C=O)OC%16)))[C@@H]CN=CN5)N)))))))))C)))))[C@@H]CN=CN5)N

Functional groups:
COC(C)=O, NC1=NCCN1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCCCCC(C2CN=CN2)C(=O)OCCCCCC1C1CN=CN1

Scaffold Graph/Node level:
OC1OCCCCCC(C2CNCN2)C(O)OCCCCCC1C1CNCN1

Scaffold Graph level:
CC1CCCCCCC(C2CCCC2)C(C)CCCCCCC1C1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.873

---

Chemical structure download