Summary

IMPPAT Phytochemical identifier: IMPHY004157

Phytochemical name: helioscopinolide B

Synonymous chemical names:
helioscopinolide b

External chemical identifiers:
CID:10335933, ChEMBL:CHEMBL451142, ZINC:ZINC000038540160

---

Chemical structure information

SMILES:
O=C1O[C@H]2C(=C1C)C=C1[C@@H](C2)[C@]2(C)CC[C@@H](C([C@H]2CC1)(C)C)O

InChI:
InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17+,20+/m1/s1

InChIKey:
KZIADLALQLRZIQ-PANQXIRQSA-N

DeepSMILES:
O=CO[C@H]C=C5C))C=C[C@@H]C6)[C@]C)CC[C@@H]C[C@H]6CC%10)))C)C))O

Functional groups:
CC(C)=CC1=C(C)C(=O)OC1, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=C3CCC4CCCCC4C3CC2O1

Scaffold Graph/Node level:
OC1CC2CC3CCC4CCCCC4C3CC2O1

Scaffold Graph level:
CC1CC2CC3CCC4CCCCC4C3CC2C1

---

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: Diterpenoids

NP Classifier Class: Furanoabietane diterpenoids

NP-Likeness score: 3.434

---

Chemical structure download