Summary

IMPPAT Phytochemical identifier: IMPHY010801

Phytochemical name: Spiranthesol

Synonymous chemical names:
spiranthesol

Chemical structure information

SMILES:
COc1cc(O)c2-c3cc(c(c(c3CCc2c1)CC=C(C)C)O)c1c(OC)cc2c(-c3ccc(c(c3CC2)CC=C(C)C)O)c1O

InChI:
InChI=1S/C40H42O6/c1-21(2)7-11-28-26-13-10-24-18-35(46-6)38(40(44)37(24)29(26)15-16-33(28)41)32-20-31-27(30(39(32)43)12-8-22(3)4)14-9-23-17-25(45-5)19-34(42)36(23)31/h7-8,15-20,41-44H,9-14H2,1-6H3

InChIKey:
HXPPUWDAQKHJLL-UHFFFAOYSA-N

DeepSMILES:
COcccO)c-cccccc6CCc%10c%14)))))CC=CC)C)))))O))ccOC))ccc-cccccc6CC%10)))CC=CC)C)))))O)))))c6O

Functional groups:
CC=C(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCc1ccc(-c3ccc4c(c3)-c3ccccc3CC4)cc1-2

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.48

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Chemical structure download