Summary

IMPPAT Phytochemical identifier: IMPHY008003

Phytochemical name: Euphohelionone

Synonymous chemical names:
euphohelionone

External chemical identifiers:
CID:90477787

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Chemical structure information

SMILES:
C/C/1=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C[C@]32O[C@H]([C@@H]2[C@@H](C[C@H]1OC(=O)c1ccccc1)C2(C)C)[C@@H]([C@@H]3OC(=O)c1ccccc1)C)C

InChI:
InChI=1S/C41H44O7/c1-24-21-31-34(46-38(43)28-17-11-7-12-18-28)25(2)23-41(31)36(47-39(44)29-19-13-8-14-20-29)26(3)35(48-41)33-30(40(33,4)5)22-32(24)45-37(42)27-15-9-6-10-16-27/h6-21,25-26,30-36H,22-23H2,1-5H3/b24-21-/t25-,26-,30+,31-,32+,33-,34-,35-,36-,41+/m0/s1

InChIKey:
RQJBWZAKLTVWPW-OLZBTKDCSA-N

DeepSMILES:
C/C=C/[C@H][C@@H]OC=O)cccccc6))))))))[C@H]C[C@@]5O[C@H][C@@H][C@@H]C[C@H]%13OC=O)cccccc6))))))))))C3C)C))))[C@@H][C@@H]5OC=O)cccccc6)))))))))C))))))C

Functional groups:
C/C(C)=C/C, COC, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C=CC2C(OC(=O)c3ccccc3)CCC23OC(CC3OC(=O)c2ccccc2)C2CC2C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2C(OC(O)C3CCCCC3)CCC23OC(CC3OC(O)C2CCCCC2)C2CC2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2C(CC(C)C3CCCCC3)CCC23CC(CC3CC(C)C2CCCCC2)C2CC2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Lathyrane diterpenoids

NP-Likeness score: 1.728

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Chemical structure download