Summary

IMPPAT Phytochemical identifier: IMPHY012434

Phytochemical name: Azuleno(4,5-b)furan-2(3H)-one, decahydro-4,8-dihydroxy-3,6,9-tris(methylene)-, (3aR-(3aalpha,4alpha,6aalpha,8beta,9aalpha,9bbeta))-

Synonymous chemical names:
deacylcynaropicrin

External chemical identifiers:
CID:71586749

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Chemical structure information

SMILES:
O[C@H]1C[C@@H]2[C@H](C1=C)C1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)O

InChI:
InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2/t9-,10-,11-,12-,13+,14?/m0/s1

InChIKey:
VPRPYNVJJXOFKZ-RTHOXKBDSA-N

DeepSMILES:
O[C@H]C[C@@H][C@H]C5=C))COC=O)C=C)[C@@H]5[C@H]CC%10=C)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2C(C)CCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCC(C)C32)C1C

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.519

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Chemical structure download