Summary

IMPPAT Phytochemical identifier: IMPHY010743

Phytochemical name: Pulchellin B

Synonymous chemical names:
pulchellin b

Chemical structure information

SMILES:
CC(=O)OC1CC2(C(C1O)C(=C)CC1C(C2)C(=C)C(=O)O1)C

InChI:
InChI=1S/C17H22O5/c1-8-5-12-11(9(2)16(20)22-12)6-17(4)7-13(21-10(3)18)15(19)14(8)17/h11-15,19H,1-2,5-7H2,3-4H3

InChIKey:
GKIVNOIHPVZYOA-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCC5O))C=C)CCCC7)C=C)C=O)O5))))))))C

Functional groups:
C=C(C)C, C=C1CCOC1=O, CO, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2OC(=O)C(=C)C2CC2CCCC12

Scaffold Graph/Node level:
CC1CC2OC(O)C(C)C2CC2CCCC12

Scaffold Graph level:
CC1CC2CC(C)C3CCCC3CC2C1C

---

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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.231

---

Chemical structure download