Summary

IMPPAT Phytochemical identifier: IMPHY000707

Phytochemical name: Helisorin

Synonymous chemical names:
helisorin

External chemical identifiers:
CID:100935400

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Chemical structure information

SMILES:
COC(=O)C(Cc1ccc(c(c1)O)O)OC(=O)/C=C/C1=CC2C3C(C1C(=O)C2(O)c1c3cc(c(c1)O)O)C(=O)OC(C(=O)OC)Cc1ccc(c(c1)O)O

InChI:
InChI=1S/C38H34O16/c1-51-35(47)28(11-16-3-6-22(39)24(41)9-16)53-30(45)8-5-18-13-21-32-19-14-26(43)27(44)15-20(19)38(21,50)34(46)31(18)33(32)37(49)54-29(36(48)52-2)12-17-4-7-23(40)25(42)10-17/h3-10,13-15,21,28-29,31-33,39-44,50H,11-12H2,1-2H3/b8-5+

InChIKey:
RHXAGMUUCXBJAP-VMPITWQZSA-N

DeepSMILES:
COC=O)CCcccccc6)O))O))))))OC=O)/C=C/C=CCCCC6C=O)C6O)cc7cccc6)O))O))))))))C=O)OCC=O)OC)))Ccccccc6)O))O

Functional groups:
CC(C)=O, CC=C(C)/C=C/C(=O)OC, CO, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC1=CC2C3C(=O)C1C(C(=O)OCCc1ccccc1)C2c1ccccc13)OCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CC2C3C(O)C1C(C(O)OCCC1CCCCC1)C2C1CCCCC13)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CCC1CC2C3C(C)C1C(C(C)CCCC1CCCCC1)C2C1CCCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Fluorenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 0.965

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Chemical structure download