Summary

IMPPAT Phytochemical identifier: IMPHY002615

Phytochemical name: Xanthanodiene

Synonymous chemical names:
xanthanodiene

External chemical identifiers:
CID:14191322, ZINC:ZINC000142864160, SureChEMBL:SCHEMBL14947797

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@@H](C1=C)C[C@]1(C(=CCC[C@@H]1C)C2)C

InChI:
InChI=1S/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h6,9,12-13H,2,4-5,7-8H2,1,3H3/t9-,12+,13+,15+/m0/s1

InChIKey:
JCQHNWRLZMISTB-XRFFLINXSA-N

DeepSMILES:
O=CO[C@H][C@@H]C5=C))C[C@]C=CCC[C@@H]6C)))))C6))C

Functional groups:
C=C1CCOC1=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3=CCCCC3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CC3CCCCC3CC21

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eremophilane sesquiterpenoids, Germacrane sesquiterpenoids

NP-Likeness score: 3.473

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Chemical structure download