Summary

IMPPAT Phytochemical identifier: IMPHY003861

Phytochemical name: Isocurculigine

Synonymous chemical names:
isocurculigine

External chemical identifiers:
CID:101664511, ZINC:ZINC000095910246

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]([C@H](c2ccc(c(c2)O)O)O)CCC(=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H28O12/c24-9-18-20(31)21(32)22(33)23(35-18)34-17(19(30)11-2-4-14(27)16(29)8-11)6-5-12(25)10-1-3-13(26)15(28)7-10/h1-4,7-8,17-24,26-33H,5-6,9H2/t17-,18-,19+,20-,21+,22-,23-/m1/s1

InChIKey:
GUFWXAMCZTYXLV-XANNLXTESA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H][C@H]cccccc6)O))O)))))O))CCC=O)cccccc6)O))O))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC, cC(C)=O, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCC(Cc1ccccc1)OC1CCCCO1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC(CC1CCCCC1)OC1CCCCO1)C1CCCCC1

Scaffold Graph level:
CC(CCC(CC1CCCCC1)CC1CCCCC1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.449

---

Chemical structure download