Summary

IMPPAT Phytochemical identifier: IMPHY002632

Phytochemical name: Argophyllin B

Synonymous chemical names:
argophyllin b

External chemical identifiers:
CID:14219389, ZINC:ZINC000096014479

---

Chemical structure information

SMILES:
OC[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)/C(=CC)/C)C[C@@]2([C@@H](C[C@@H]1O)O2)C

InChI:
InChI=1S/C20H28O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5,12-17,21-22H,3,6-9H2,1-2,4H3/b10-5-/t12-,13-,14+,15+,16+,17-,20+/m0/s1

InChIKey:
FWOAAAUYUVVHOD-YQRJEGHOSA-N

DeepSMILES:
OC[C@@H]C[C@H]OC=O)C=C)[C@@H]5[C@H]OC=O)/C=CC))/C))))C[C@@][C@@H]C[C@@H]%13O)))O3))C

Functional groups:
C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO, C[C@H]1O[C@@]1(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCCCC3OC3CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCC3OC3CCC21

Scaffold Graph level:
CC1CC2CCCCC3CC3CCC2C1C

---

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: Germacrane sesquiterpenoids

NP-Likeness score: 3.446

---

Chemical structure download