Summary

IMPPAT Phytochemical identifier: IMPHY002974

Phytochemical name: Antiarone J

Synonymous chemical names:
antiarone j

External chemical identifiers:
CID:42607617, ZINC:ZINC000013461254

---

Chemical structure information

SMILES:
COc1c(CC=C(C)C)cc2c(c1O)C[C@H]([C@@H]2CC(=O)c1c(O)cc(cc1O)O)C(O)(C)C

InChI:
InChI=1S/C26H32O7/c1-13(2)6-7-14-8-16-17(12-22(30)23-20(28)9-15(27)10-21(23)29)19(26(3,4)32)11-18(16)24(31)25(14)33-5/h6,8-10,17,19,27-29,31-32H,7,11-12H2,1-5H3/t17-,19-/m1/s1

InChIKey:
ZCVGLTYGHRXWLX-IEBWSBKVSA-N

DeepSMILES:
COccCC=CC)C))))cccc6O))C[C@H][C@@H]5CC=O)ccO)cccc6O)))O))))))))CO)C)C

Functional groups:
CC=C(C)C, CO, cC(C)=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC1CCc2ccccc21)c1ccccc1

Scaffold Graph/Node level:
OC(CC1CCC2CCCCC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CCCCC21)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.819

---

Chemical structure download