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name Structure Reference Source Properties Activities Metabolism

(3S,9S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-9-isopropyl-24-methyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triacontane-2,8,11,14,20,23,26-heptone

AlkaPlorer ID: AK093608

Synonym: None

IUPAC Name: (3S,9S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1R)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone

Structure

SMILES: CC(C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O

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InChI: InChI=1S/C36H51N7O8/c1-20(2)28-35(50)43-18-10-15-27(43)34(49)41-16-8-13-25(41)32(47)37-21(3)30(45)40-29(22(4)44)36(51)42-17-9-14-26(42)33(48)38-24(31(46)39-28)19-23-11-6-5-7-12-23/h5-7,11-12,20-22,24-29,44H,8-10,13-19H2,1-4H3,(H,37,47)(H,38,48)(H,39,46)(H,40,45)/t21-,22+,24-,25-,26-,27-,28-,29-/m0/s1

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InChIKey: ZLFKJRJBRWMMMG-HHRCTJKHSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Prosuberites laughlini Prosuberites Suberitidae Suberitida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 709.8449999999998

TPSA？: 211.52

MolLogP？: 2.5728000000000044

Number of H-Donors: 5

Number of H-Acceptors: 8

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Hepatitis B virus Hepatitis B virus Activity nan None 10.1021/np9004135
Homo sapiens IGROV-1 Activity 91.3 % 10.1021/np9004135
Homo sapiens LOX IMVI Activity 88.6 % 10.1021/np9004135
Homo sapiens NCI-H522 Activity 83.9 % 10.1021/np9004135
Homo sapiens UO-31 Activity 76.3 % 10.1021/np9004135
Human alphaherpesvirus 1 Human alphaherpesvirus 1 Activity nan None 10.1021/np9004135
Human alphaherpesvirus 2 Human alphaherpesvirus 2 Activity nan None 10.1021/np9004135
Influenza A virus Influenza A virus Activity nan None 10.1021/np9004135
Influenza B virus Influenza B virus Activity nan None 10.1021/np9004135
Mycobacterium tuberculosis Mycobacterium tuberculosis Activity nan None 10.1021/np9004135
Plasmodium falciparum Plasmodium falciparum Activity nan None 10.1021/np9004135
Respiratory syncytial virus Respiratory syncytial virus Activity nan None 10.1021/np9004135
Rift Valley fever virus Rift Valley fever virus Activity nan None 10.1021/np9004135
West Nile virus West Nile virus Activity nan None 10.1021/np9004135
None NON-PROTEIN TARGET Activity nan None 10.1021/np9004135

Metabolism Information