Summary

IMPPAT Phytochemical identifier: IMPHY006129

Phytochemical name: Dtxsid40993184

Synonymous chemical names:
fagopyrine

External chemical identifiers:
CID:5488537

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Chemical structure information

SMILES:
Oc1c(C2CCCCN2)c(O)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(O)c(C2CCCCN2)c(c3C(=O)c2c1c4c(C)cc2O)O)C

InChI:
InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3

InChIKey:
ROFJUMITFMRBRF-UHFFFAOYSA-N

DeepSMILES:
OccCCCCCN6))))))cO)ccc6C=O)ccO)cccc6c%10ccc%14cO)cCCCCCN6))))))cc6C=O)cc%10c%14cC)cc6O)))))))))O))))))))))C

Functional groups:
CNC, c=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cccc3c4cccc5c(=O)c6cc(C7CCCCN7)cc7c8cc(C9CCCCN9)cc1c8c(c23)c(c54)c67

Scaffold Graph/Node level:
OC1C2CCCC3C4CCCC5C(O)C6CC(C7CCCCN7)CC7C8CC(C9CCCCN9)CC1C8C(C23)C(C54)C67

Scaffold Graph level:
CC1C2CCCC3C4CCCC5C(C)C6CC(C7CCCCC7)CC7C8CC(C9CCCCC9)CC1C8C(C23)C(C54)C67

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Pyrenes

ClassyFire Subclass: Benzopyrenes

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 0.665

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Chemical structure download