Summary

IMPPAT Phytochemical identifier: IMPHY012931

Phytochemical name: Arbortristoside B

Synonymous chemical names:
arbortristoside b

External chemical identifiers:
CID:6442163

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Chemical structure information

SMILES:
OCC1C(O)C([C@H]2C1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C26H32O15/c1-37-24(36)12-9-38-25(41-26-22(35)21(34)20(33)15(8-28)39-26)18-11(7-27)19(32)23(17(12)18)40-16(31)5-3-10-2-4-13(29)14(30)6-10/h2-6,9,11,15,17-23,25-30,32-35H,7-8H2,1H3/b5-3+/t11?,15-,17-,18?,19?,20-,21+,22-,23?,25+,26+/m1/s1

InChIKey:
JVFPKSJJCQBJRO-ZIGVIQCPSA-N

DeepSMILES:
OCCCO)C[C@H]C5[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))OC=O)/C=C/cccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC2C(OC3CCCCO3)OC=CC12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2C(OC3CCCCO3)OCCC12

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2C(CC3CCCCC3)CCCC12

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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: 2.118

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Chemical structure download