(Q104920639)

English

(2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid

chemical compound

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instance of

type of chemical entity

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subclass of

5-(diaminomethylideneamino)-2-[[8-[[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

728.399643992 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₈H₅₆N₄O₁₀

0 references

canonical SMILES

CC12CCC3C(CCC4(O)CC(OC(=O)CCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O)CCC34C=O)C1(O)CCC2c1ccc(=O)oc1

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isomeric SMILES

C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1

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found in taxon

Common toad

1 reference

stated in

Studies on cytotoxic constituents from the skin of the toadBufo bufo gargarizans

Asiatic toad

1 reference

stated in

Studies on cytotoxic constituents from the skin of the toadBufo bufo gargarizans

Bufotes viridis

1 reference

stated in

Occurrence of bufadienolides in the skin of Bufo viridis Laur

Bufotes zugmayeri

1 reference

stated in

Occurrence of bufadienolides in the skin of Bufo viridis Laur

Identifiers

InChI

InChI=1S/C38H56N4O10/c1-35-16-13-27-28(38(35,50)19-15-26(35)24-10-11-31(45)51-22-24)14-18-37(49)21-25(12-17-36(27,37)23-43)52-32(46)9-5-3-2-4-8-30(44)42-29(33(47)48)7-6-20-41-34(39)40/h10-11,22-23,25-29,49-50H,2-9,12-21H2,1H3,(H,42,44)(H,47,48)(H4,39,40,41)/t25-,26+,27-,28+,29-,35+,36-,37-,38-/m0/s1

0 references

InChIKey

AXMBOTQJXJGDRS-QGBSCAKCSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AXMBOTQJXJGDRS-QGBSCAKCSA-N

(Q104920639)

(2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid

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Identifiers

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