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Tutuilamide A

AlkaPlorer ID: AK000949

Synonym: None

IUPAC Name: (2S,3S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-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]-2-[[(2S)-2-[[(E)-4-chloro-3-methylbut-3-enoyl]amino]propanoyl]amino]-3-methylpentanamide

Structure

SMILES: C/C=C1\N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)C/C(C)=C/Cl)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2C(=O)[C@H](CC[C@H]2O)N=C1O

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InChI: InChI=1S/C51H69ClN8O12/c1-10-29(6)42(57-44(64)30(7)53-39(62)23-28(5)26-52)47(67)58-43-31(8)72-51(71)41(27(3)4)56-46(66)37(24-33-17-19-34(61)20-18-33)59(9)50(70)38(25-32-15-13-12-14-16-32)60-40(63)22-21-36(49(60)69)55-45(65)35(11-2)54-48(43)68/h11-20,26-27,29-31,36-38,40-43,61,63H,10,21-25H2,1-9H3,(H,53,62)(H,54,68)(H,55,65)(H,56,66)(H,57,64)(H,58,67)/b28-26+,35-11-/t29-,30-,31+,36-,37-,38-,40+,41-,42-,43-/m0/s1

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InChIKey: CWLDDHHTMAJFMM-LKVOOIPRSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None Schizothrix Schizotrichaceae Pseudanabaenales Cyanophyceae Cyanobacteriota None Bacteria

Properties Information

Molecule Weight: 1021.61

TPSA？: 302.92

MolLogP？: 6.99960000000001

Number of H-Donors: 8

Number of H-Acceptors: 12

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Kallikrein 7 FC 5680.0 None 10.1016/j.bmc.2020.115756
Homo sapiens Kallikrein 7 IC50 5.0 nM 10.1016/j.bmc.2020.115756
Homo sapiens Leukocyte elastase FC 2.1 None 10.1016/j.bmc.2020.115756
Homo sapiens Leukocyte elastase FC 2.9 None 10.1016/j.bmc.2020.115756
Homo sapiens Leukocyte elastase FC 5.0 None 10.1016/j.bmc.2020.115756
Homo sapiens Leukocyte elastase IC50 0.73 nM 10.1016/j.bmc.2020.115756
Homo sapiens Leukocyte elastase IC50 44.0 nM 10.1016/j.bmc.2020.115756
None Unchecked FC 15.0 None 10.1016/j.bmc.2020.115756
None Unchecked FC 4000.0 None 10.1016/j.bmc.2020.115756
None Unchecked IC50 1.2 nM 10.1016/j.bmc.2020.115756
None Unchecked IC50 12.3 nM 10.1016/j.bmc.2020.115756
None Unchecked IC50 31.3 nM 10.1016/j.bmc.2020.115756
None Unchecked IC50 97.4 nM 10.1016/j.bmc.2020.115756
None Unchecked Ratio IC50 100.0 None 10.1016/j.bmc.2020.115756

Metabolism Information