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Pitipeptolide A

AlkaPlorer ID: AK025796

Synonym: None

IUPAC Name: (3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

Structure

SMILES: C#CCCC[C@@H]1OC(=O)CN=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N=C(O)C1(C)C

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InChI: InChI=1S/C44H65N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h1,15,17-18,20-21,27-29,31-33,35-37H,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1

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InChIKey: MGUMDFGKOQUYTD-XXMTWPQQSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Lyngbya majuscula Lyngbya Oscillatoriaceae Oscillatoriales Cyanophyceae Cyanobacteriota None Bacteria

Properties Information

Molecule Weight: 808.0300000000001

TPSA？: 190.99

MolLogP？: 6.068900000000007

Number of H-Donors: 3

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Carica papaya Papain Activity nan None 10.1021/np000456u
Homo sapiens LoVo IC50 2.25 ug.mL-1 10.1021/np000456u
Homo sapiens Plasminogen Activity nan None 10.1021/np000456u
Homo sapiens Thrombin Activity nan None 10.1021/np000456u
Mycobacterium tuberculosis Mycobacterium tuberculosis IZ 9.0 mm 10.1021/np000456u
Mycobacterium tuberculosis Mycobacterium tuberculosis IZ 10.0 mm 10.1021/np000456u
Mycobacterium tuberculosis Mycobacterium tuberculosis IZ 15.0 mm 10.1021/np000456u
Mycobacterium tuberculosis Mycobacterium tuberculosis IZ 25.0 mm 10.1021/np000456u
None Unchecked Activity nan None 10.1021/np000456u
None Unchecked FC 2.76 None 10.1021/np000456u

Metabolism Information