Summary

IMPPAT Phytochemical identifier: IMPHY000219

Phytochemical name: Xanthoxylone

Synonymous chemical names:
xanthoxylone

External chemical identifiers:
CID:102239690, ZINC:ZINC000238740456

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Chemical structure information

SMILES:
O=C1C[C@H]2C(C)(C)CCC[C@@]2([C@@H]2[C@]1(C)[C@]1(C)CC[C@@]3([C@H](C1=CC2)CC(CC3)(C)C)C)C

InChI:
InChI=1S/C30H48O/c1-25(2)14-15-27(5)16-17-29(7)20(21(27)19-25)10-11-22-28(6)13-9-12-26(3,4)23(28)18-24(31)30(22,29)8/h10,21-23H,9,11-19H2,1-8H3/t21-,22+,23-,27+,28+,29+,30-/m0/s1

InChIKey:
VTWIIFKLIYLLFG-KIPBKJNPSA-N

DeepSMILES:
O=CC[C@H]CC)C)CCC[C@@]6[C@@H][C@]%10C)[C@]C)CC[C@@][C@H]C6=CC%10)))CCCC6))C)C))))C)))))))C

Functional groups:
CC(C)=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2C2CC=C3C4CCCCC4CCC3C12

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Multiflorane triterpenoids, Oleanane triterpenoids

NP-Likeness score: 2.888

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Chemical structure download