Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014747

Phytochemical name: Pulicariolide

Synonymous chemical names:
pulicariolide, Pulicariolide

External chemical identifiers:
CID:CID_101277345

---

Chemical structure information

SMILES:
C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@@]1(C2)OC1

InChI:
InChI=1S/C15H18O4/c1-8-9-5-14(2)11(3-4-12(14)16)15(7-18-15)6-10(9)19-13(8)17/h9-11H,1,3-7H2,2H3/t9-,10+,11-,14+,15+/m1/s1

InChIKey:
ZUJXAQRTUWTDAU-QPTZUFNXSA-N

DeepSMILES:
C=CC=O)O[C@@H][C@@H]5C[C@]C)C=O)CC[C@H]5[C@@]C%10)OC3

Functional groups:
C=C1CCOC1=O, CC(=O)C, C[C@@]1(C)CO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3(CO3)C3CCC(=O)C3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CC3(CO3)C3CCC(O)C3CC21

Scaffold Graph level:
CC1CC2CC3(CC3)C3CCC(C)C3CC2C1C

---

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: Sesquiterpenoids

NP Classifier Class: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 2.98

---

Chemical structure download