Summary

IMPPAT Phytochemical identifier: IMPHY000857

Phytochemical name: Excelsin

Synonymous chemical names:
excelsin

External chemical identifiers:
CID:49866283, ChEMBL:CHEMBL1224742

---

Chemical structure information

SMILES:
CCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)C

InChI:
InChI=1S/C25H36O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-19,22,26-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,14+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1

InChIKey:
OQQPVKBRTSQMEC-VCVHXTQBSA-N

DeepSMILES:
CCCC=O)O[C@H]C=O)O[C@H][C@@][C@@H]6[C@@H]C)[C@@H]O)[C@@][C@@H]6[C@@][C@@H]C%10)C=C[C@@H][C@H]6O))O)))C)))C)))OC7))O))))))))))))C

Functional groups:
CC(=O)OC, CC(C)=CC, CO, COC(C)=O, CO[C@](C)(C)O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3OCC24C(CC2C=CCCC2C34)O1

Scaffold Graph/Node level:
OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1

Scaffold Graph level:
CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.799

---

Chemical structure download