(Q83004513)

English

Bouvardin catechol

chemical compound

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No label defined

No description defined

Statements

type of chemical entity

0 references

biogenic cyclopeptide

0 references

774.322456292 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₄₆N₆O₁₁

0 references

canonical SMILES

CC1NC(=O)C2Cc3ccc(O)c(c3)Oc3ccc(cc3)C(O)C(C(=O)N2C)N(C)C(=O)C(C)NC(=O)C(Cc2ccc(O)c(O)c2)N(C)C(=O)C(C)NC1=O

0 references

Aspergillus ochraceus

1 reference

Microbial transformations of natural antitumor agents XXII: Conversion of bouvardin to O-desmethylbouvardin and bouvardin catechol

Identifiers

InChI=1S/C39H46N6O11/c1-19-34(50)41-20(2)37(53)43(4)26(15-22-7-13-28(46)30(48)17-22)36(52)42-21(3)38(54)45(6)32-33(49)24-9-11-25(12-10-24)56-31-18-23(8-14-29(31)47)16-27(35(51)40-19)44(5)39(32)55/h7-14,17-21,26-27,32-33,46-49H,15-16H2,1-6H3,(H,40,51)(H,41,50)(H,42,52)

0 references

BTOAVFVQMFWGNI-UHFFFAOYSA-N

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CAS Registry Number

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2 references

17 September 2022

based on heuristic

inferred from InChIKey

matched by identifier from

BTOAVFVQMFWGNI-UHFFFAOYSA-N

UniChem compound ID

1 reference

DSSTox substance ID

DTXSID701008145

1 reference

matched by identifier from

BTOAVFVQMFWGNI-UHFFFAOYSA-N

DSSTOX compound identifier

DTXCID301434988

0 references

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