Summary

IMPPAT Phytochemical identifier: IMPHY010505

Phytochemical name: Xanthochymol

Synonymous chemical names:
xanthochymol

External chemical identifiers:
CID:9938674

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Chemical structure information

SMILES:
CC(=CC[C@@]12C(=O)/C(=C(c3ccc(c(c3)O)O)/O)/C(=O)[C@](C1=O)(C[C@H](C(=C)C)CCC(=C)C)C[C@@H](C2(C)C)CC=C(C)C)C

InChI:
InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/b32-31+/t27-,28+,37+,38-/m1/s1

InChIKey:
TZZQZCIACNYHBG-OLPCVCRBSA-N

DeepSMILES:
CC=CC[C@@]C=O)/C=Ccccccc6)O))O)))))/O))/C=O)[C@]C6=O))C[C@H]C=C)C))CCC=C)C))))))C[C@@H]C8C)C))CC=CC)C)))))))))))))C

Functional groups:
C=C(C)C, CC(C)=O, CC=C(C)C, c/C(O)=C(C(C)=O)C(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)C(=O)C2CCCC1C2=O

Scaffold Graph/Node level:
OC1C2CCCC1C(O)C(CC1CCCCC1)C2O

Scaffold Graph level:
CC1C2CCCC1C(C)C(CC1CCCCC1)C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)

NP-Likeness score: 2.115

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Chemical structure download