Summary

IMPPAT Phytochemical identifier: IMPHY006630

Phytochemical name: Aphanamixinin

Synonymous chemical names:
aphanamixinin

External chemical identifiers:
CID:71436691

---

Chemical structure information

SMILES:
COC(=O)CC1C(C)(CCC(=O)C1(C)C)C1CCC2(C3(C1=C)OC3C(=O)OC2c1cocc1)C

InChI:
InChI=1S/C27H34O7/c1-15-17(25(4)10-8-19(28)24(2,3)18(25)13-20(29)31-6)7-11-26(5)21(16-9-12-32-14-16)33-23(30)22-27(15,26)34-22/h9,12,14,17-18,21-22H,1,7-8,10-11,13H2,2-6H3

InChIKey:
QDXFMTXPTVLUPN-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCC)CCC=O)C6C)C)))))CCCCCC6=C))OC3C=O)OC7ccocc5)))))))))))C

Functional groups:
C=C(C)C12CCOC(=O)C1O2, CC(C)=O, COC(C)=O, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(C2CCC(=O)CC2)CCC2C(c3ccoc3)OC(=O)C3OC132

Scaffold Graph/Node level:
CC1C(C2CCC(O)CC2)CCC2C(C3CCOC3)OC(O)C3OC123

Scaffold Graph level:
CC1CCC(C2CCC3C(C4CCCC4)CC(C)C4CC43C2C)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dioxepanes

ClassyFire Subclass: 1,4-dioxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.654

---

Chemical structure download