Summary

IMPPAT Phytochemical identifier: IMPHY006633

Phytochemical name: Isocycloheterophyllin

Synonymous chemical names:
isocycloheterophyllin

External chemical identifiers:
CID:71437947, ChEBI:175843, ZINC:ZINC000014559285

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Chemical structure information

SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c(-c3cc(O)c(cc3OC(=C(C)C)C1)O)o2)C

InChI:
InChI=1S/C30H30O7/c1-14(2)7-8-16-25(33)24-26(34)19-12-22(15(3)4)35-23-13-21(32)20(31)11-18(23)27(19)36-29(24)17-9-10-30(5,6)37-28(16)17/h7,9-11,13,31-33H,8,12H2,1-6H3

InChIKey:
PNKNNRLOQYRSCW-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cc-cccO)ccc6OC=CC)C))C%11)))))O)))))o6)))))))))))))))C

Functional groups:
CC=C(C)C, c=O, cC=CC, cO, cOC, cOC(C)=C(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1Cc2c(oc3c4c(ccc3c2=O)OCC=C4)-c2ccccc2O1

Scaffold Graph/Node level:
CC1CC2C(O)C3CCC4OCCCC4C3OC2C2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C2CC3C4CCCCC4CCC3C(C)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 2.497

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Chemical structure download