Summary

IMPPAT Phytochemical identifier: IMPHY010151

Phytochemical name: heliocide H4

Synonymous chemical names:
heliocide h4

External chemical identifiers:
CID:25203493, ChEBI:176027

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Chemical structure information

SMILES:
O=Cc1c2C(=O)C3CC=C(C(C3(C(=O)c2c(c(c1O)O)C(C)C)C)CC=C(C)C)C

InChI:
InChI=1S/C25H30O5/c1-12(2)7-9-16-14(5)8-10-17-22(28)19-15(11-26)21(27)23(29)18(13(3)4)20(19)24(30)25(16,17)6/h7-8,11,13,16-17,27,29H,9-10H2,1-6H3

InChIKey:
PHFQEHPMSYAMIH-UHFFFAOYSA-N

DeepSMILES:
O=CccC=O)CCC=CCC6C=O)c%10ccc%14O))O))CC)C)))))C))CC=CC)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)C2CC=CCC12

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Secoabietane diterpenoids

NP-Likeness score: 2.157

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Chemical structure download