Summary

IMPPAT Phytochemical identifier: IMPHY012808

Phytochemical name: Psilostachyin B

Synonymous chemical names:
psilostachyin b

External chemical identifiers:
CID:5320768, ZINC:ZINC000004962895, MolPort-001-741-130

---

Chemical structure information

SMILES:
O=C1CCC2=C(C)CC[C@@H]3[C@H]([C@@]2(O1)C)OC(=O)C3=C

InChI:
InChI=1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15+/m0/s1

InChIKey:
IOGFBFUSBVLQMS-PSOPSSQASA-N

DeepSMILES:
O=CCCC=CC)CC[C@@H][C@H][C@@]7O%11)C))OC=O)C5=C

Functional groups:
C=C1CCOC1=O, CC(=O)OC, CC(C)=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC=C1CCC(=O)OC12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC1CCC(O)OC12

Scaffold Graph level:
CC1CCC2CCCC3C(C)C(C)CC3C2C1

---

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: Guaiane sesquiterpenoids

NP-Likeness score: 3.251

---

Chemical structure download