Summary

IMPPAT Phytochemical identifier: IMPHY010216

Phytochemical name: heliocide H3

Synonymous chemical names:
heliocide h3

External chemical identifiers:
CID:550597, ChEBI:172650

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Chemical structure information

SMILES:
O=Cc1c2C(=O)C3CC=C(CC3(C(=O)c2c(c(c1O)O)C(C)C)C)CCC=C(C)C

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

InChIKey:
YCZAHJSVHOSXPX-UHFFFAOYSA-N

DeepSMILES:
O=CccC=O)CCC=CCC6C=O)c%10ccc%14O))O))CC)C)))))C)))CCC=CC)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: 1.96

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Chemical structure download