Summary

IMPPAT Phytochemical identifier: IMPHY005951

Phytochemical name: Wightionolide

Synonymous chemical names:
wightionolide

External chemical identifiers:
CID:76326826, ChEMBL:CHEMBL2269920, ZINC:ZINC000085340887

---

Chemical structure information

SMILES:
OC[C@H]1CC[C@H]2[C@@]([C@@H]1CCC1=CCOC1=O)(C)CCCC2(CO)CO

InChI:
InChI=1S/C20H32O5/c1-19-8-2-9-20(12-22,13-23)17(19)6-4-15(11-21)16(19)5-3-14-7-10-25-18(14)24/h7,15-17,21-23H,2-6,8-13H2,1H3/t15-,16-,17+,19+/m1/s1

InChIKey:
ISJXTDPNEXILTC-VXNCWWDNSA-N

DeepSMILES:
OC[C@H]CC[C@H][C@@][C@@H]6CCC=CCOC5=O)))))))))C)CCCC6CO))CO

Functional groups:
CC1=CCOC1=O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCC1CCCC2CCCCC21

Scaffold Graph/Node level:
OC1OCCC1CCC1CCCC2CCCCC21

Scaffold Graph level:
CC1CCCC1CCC1CCCC2CCCCC21

---

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: Labdane diterpenoids

NP-Likeness score: 3.079

---

Chemical structure download