Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017044

Phytochemical name: 6'-O-p-Hydroxybenzoylmussaenosidic acid

Synonymous chemical names:
6'-o-p-hydroxybenzoylmussaenosidic acid

External chemical identifiers:
CID:CID_23955877, ZINC:ZINC000038143642, MolPort-001-740-918

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Chemical structure information

SMILES:
Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1

InChIKey:
IUXOFSAPFXGQID-KLZCBZFCSA-N

DeepSMILES:
Occcccc6))C=O)OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
cO, CO, cC(=O)OC, CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCCC(OC2OC=CC3CCCC32)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCC(OC2OCCC3CCCC32)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC2CCCC3CCCC32)C1)C1CCCCC1

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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: 2.184

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Chemical structure download