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Cyanopeptolin 1020

AlkaPlorer ID: AK067268

Synonym: None

IUPAC Name: (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid

Structure

SMILES: CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC2=CC=CC=C2)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C

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InChI: InChI=1S/C50H72N10O13/c1-6-7-9-16-38(62)54-34(22-24-40(64)65)44(67)58-42-29(4)73-49(72)41(28(2)3)57-45(68)36(26-31-17-19-32(61)20-18-31)59(5)48(71)37(27-30-13-10-8-11-14-30)60-39(63)23-21-35(47(60)70)56-43(66)33(55-46(42)69)15-12-25-53-50(51)52/h8,10-11,13-14,17-20,28-29,33-37,39,41-42,61,63H,6-7,9,12,15-16,21-27H2,1-5H3,(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)(H4,51,52,53)/t29-,33+,34+,35+,36+,37+,39-,41+,42+/m1/s1

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InChIKey: NYXUAFLMUQAJPS-AYGLBTBXSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None Cyanobacterium Geminocystaceae Chroococcales Cyanophyceae Cyanobacteriota None Bacteria

Properties Information

Molecule Weight: 1021.183

TPSA？: 354.58

MolLogP？: -0.1622000000000016

Number of H-Donors: 10

Number of H-Acceptors: 13

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Coagulation factor XI IC50 3.9 nM 10.1021/np900818c
Homo sapiens Plasminogen IC50 490.0 nM 10.1021/np900818c
Homo sapiens Thrombin IC50 2500.0 nM 10.1021/np900818c
Homo sapiens Thrombin Inhibition nan % 10.1021/np900818c
Homo sapiens Tissue-type plasminogen activator IC50 2500.0 nM 10.1021/np900818c
Homo sapiens Tissue-type plasminogen activator Inhibition nan % 10.1021/np900818c
Homo sapiens Urokinase-type plasminogen activator IC50 605000.0 nM 10.1021/np900818c
Homo sapiens Urokinase-type plasminogen activator Inhibition nan % 10.1021/np900818c
Thamnocephalus platyurus Thamnocephalus platyurus LC50 8800.0 nM 10.1021/np900818c
None Unchecked IC50 0.67 nM 10.1021/np900818c
None Unchecked IC50 4.5 nM 10.1021/np900818c
None Unchecked IC50 1800.0 nM 10.1021/np900818c

Metabolism Information