Summary

IMPPAT Phytochemical identifier: IMPHY009937

Phytochemical name: (3S,5S)-1,7-Bis(3,4-dihydroxyphenyl)heptane-3,5-diol 3,5-diacetate

Synonymous chemical names:
(3s,5s)-3, 5-diacetoxy-1, 7-bis (3,4-dihydroxyphenyl)heptane

External chemical identifiers:
CID:15118823

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Chemical structure information

SMILES:
CC(=O)O[C@H](C[C@@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O

InChI:
InChI=1S/C23H28O8/c1-14(24)30-18(7-3-16-5-9-20(26)22(28)11-16)13-19(31-15(2)25)8-4-17-6-10-21(27)23(29)12-17/h5-6,9-12,18-19,26-29H,3-4,7-8,13H2,1-2H3/t18-,19-/m0/s1

InChIKey:
BWSFBLYFHGZBRQ-OALUTQOASA-N

DeepSMILES:
CC=O)O[C@H]C[C@@H]OC=O)C)))CCcccccc6)O))O)))))))))CCcccccc6)O))O

Functional groups:
CC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCCCCCc2ccccc2)cc1

Scaffold Graph/Node level:
C(CCCC1CCCCC1)CCCC1CCCCC1

Scaffold Graph level:
C(CCCC1CCCCC1)CCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 1.11

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Chemical structure download