Summary

IMPPAT Phytochemical identifier: IMPHY003728

Phytochemical name: (1S,4aS,7S,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

Synonymous chemical names:
2-p-hydroxybenzoyl mussaenosidic acid, 2’-p-hydroxybenzoylmussaenosidic acid

External chemical identifiers:
CID:16655052, ChEMBL:CHEMBL239350, ZINC:ZINC000028891374

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Chemical structure information

SMILES:
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)OC(=O)c1ccc(cc1)O

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

InChIKey:
RFCSGMIUBXUYSE-VQIZJOCYSA-N

DeepSMILES:
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))OC=O)cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCOC1OC1OC=CC2CCCC21)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCOC1OC1OCCC2CCCC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1CC1CCCC2CCCC21)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: 2.428

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Chemical structure download