Summary

IMPPAT Phytochemical identifier: IMPHY005585

Phytochemical name: Jatrophatrione

Synonymous chemical names:
jatrophatrione

External chemical identifiers:
CID:5281372, ChEBI:6085

---

Chemical structure information

SMILES:
C[C@H]1C=C2[C@H](C1)C(=O)[C@]1(C)C(=O)CC([C@H]1CC(=O)/C(=C2)/C)(C)C

InChI:
InChI=1S/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3/b12-8-/t11-,14-,16+,20-/m0/s1

InChIKey:
TYBGBKQPLBAYQG-CJIMKZOCSA-N

DeepSMILES:
C[C@H]C=C[C@H]C5)C=O)[C@]C)C=O)CC[C@H]5CC=O)/C=C%12)/C)))))C)C

Functional groups:
CC(=O)/C(C)=CC(C)=CC, CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CCCC2C(=O)C2C(=O)CCC2C1

Scaffold Graph/Node level:
OC1CCC2CCCC2C(O)C2C(O)CCC2C1

Scaffold Graph level:
CC1CCC2CCCC2C(C)C2C(C)CCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP-Likeness score: 2.776

---

Chemical structure download