Summary

IMPPAT Phytochemical identifier: IMPHY010708

Phytochemical name: Arbortristoside A

Synonymous chemical names:
arbortristoside a

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H]([C@H]3O)OC(=O)/C=C/c2ccc(cc2)OC)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H34O13/c1-12-18-19(21(31)24(12)39-17(29)9-6-13-4-7-14(35-2)8-5-13)15(25(34)36-3)11-37-26(18)40-27-23(33)22(32)20(30)16(10-28)38-27/h4-9,11-12,16,18-24,26-28,30-33H,10H2,1-3H3/b9-6+/t12-,16-,18-,19-,20-,21+,22+,23-,24-,26+,27+/m1/s1

InChIKey:
PSOYNZJMRVQTDR-OVEXURONSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H][C@H]5O))OC=O)/C=C/cccccc6))OC))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c/C=C/C(=O)OC, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 1.925

---

Chemical structure download