Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013267

Phytochemical name: Purpurin

Synonymous chemical names:
purpurin, purpurin (trihydroxy anthraquinone), purpurin (trihydroxyanthraquinone), (+) purpurin, Purpurin

External chemical identifiers:
CID:CID_6683, ChEMBL:CHEMBL294264, ChEBI:CHEBI:8645, ZINC:ZINC000003861633, FDASRS:L1GT81LS6N, SureChEMBL:SCHEMBL33871, MolPort-000-627-704

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Chemical structure information

SMILES:
Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O

InChI:
InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H

InChIKey:
BBNQQADTFFCFGB-UHFFFAOYSA-N

DeepSMILES:
OccO)cccc6C=O)cccccc6C%10=O)))))))))))O

Functional groups:
cO, cC(=O)c

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA01020, MSBNK-RIKEN_NPDepo-NGA01019, MSBNK-RIKEN_NPDepo-NGA01018, MSBNK-RIKEN_NPDepo-NGA01017, MSBNK-RIKEN_NPDepo-CB000327, MSBNK-LCSB-LU076056, MSBNK-LCSB-LU076053, MSBNK-LCSB-LU076052, MSBNK-LCSB-LU076051, MSBNK-CASMI_2016-SM837253, MSBNK-LCSB-LU076055, MSBNK-LCSB-LU076054

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

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: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.124

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Chemical structure download