NP-MRD: Showing NP-Card for Malbrancheamide B (NP0007835)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 05:24:41 UTC

Updated at

2021-07-15 16:58:41 UTC

NP-MRD ID

NP0007835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malbrancheamide B

Provided By

NPAtlas

Description

Malbrancheamide B is found in Malbranchea aurantiaca. Malbrancheamide B was first documented in 2008 (PMID: 18569711). Based on a literature review very few articles have been published on (1S,13S,15S)-7-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]Docosa-3(11),4(9),5,7,21-pentaen-22-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106043D          

 50 55  0  0  0  0            999 V2000
   -1.0611   -3.0103    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -1.5850    0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2765   -1.4410    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.6814    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.1985    1.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.5977    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    1.3372    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    2.0974   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    2.9955    0.1493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    2.1240   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    1.3914   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.6313   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.1704   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.5571   -1.7253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6099   -0.4814   -1.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8519    0.9779   -0.6479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0700    1.1725    0.0503 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.0045    2.0607   -0.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2888    1.7330    0.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0736    0.3090    0.7682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7986   -0.1017    0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9302   -0.9930    0.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7347   -1.4007    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9834   -0.6652   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.9571   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.8067   -1.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -3.3282    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -3.6610    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -3.0957   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -1.9877    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.3882    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -1.9097    2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.3864    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    1.3306    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    2.7059   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    1.3690   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -1.5628   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.2096   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    1.3199   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.5711   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    3.1116   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.9753   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    2.3828    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    1.8026   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -0.3292    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.2649    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.3869    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -1.8806    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -2.4040   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -1.1015   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23  2  1  0  0  0  0
 13  4  2  0  0  0  0
 23 15  1  0  0  0  0
 12  6  1  0  0  0  0
 15 26  1  6  0  0  0
 21 17  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  5 33  1  0  0  0  0
  7 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  6  0  0  0
 26 50  1  0  0  0  0
M  END

     RDKit          3D

 50 55  0  0  0  0  0  0  0  0999 V2000
   -1.0611   -3.0103    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -1.5850    0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2765   -1.4410    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.6814    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.1985    1.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.5977    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    1.3372    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    2.0974   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    2.9955    0.1493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    2.1240   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    1.3914   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.6313   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.1704   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.5571   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -0.4814   -1.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8519    0.9779   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    1.1725    0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    2.0607   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    1.7330    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    0.3090    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.1017    0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9302   -0.9930    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -1.4007    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9834   -0.6652   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.9571   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.8067   -1.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -3.3282    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -3.6610    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -3.0957   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -1.9877    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.3882    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -1.9097    2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.3864    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    1.3306    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    2.7059   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    1.3690   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -1.5628   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.2096   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    1.3199   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.5711   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    3.1116   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.9753   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    2.3828    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    1.8026   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -0.3292    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.2649    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.3869    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -1.8806    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -2.4040   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -1.1015   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  6
 24 25  2  0
 24 26  1  0
 23  2  1  0
 13  4  2  0
 23 15  1  0
 12  6  1  0
 15 26  1  6
 21 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  6
 26 50  1  0
M  END


  Mrv1652306242106043D          

 50 55  0  0  0  0            999 V2000
   -1.0611   -3.0103    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -1.5850    0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2765   -1.4410    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.6814    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.1985    1.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.5977    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    1.3372    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    2.0974   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    2.9955    0.1493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    2.1240   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    1.3914   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.6313   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.1704   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.5571   -1.7253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6099   -0.4814   -1.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8519    0.9779   -0.6479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0700    1.1725    0.0503 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.0045    2.0607   -0.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2888    1.7330    0.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0736    0.3090    0.7682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7986   -0.1017    0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9302   -0.9930    0.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7347   -1.4007    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9834   -0.6652   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.9571   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.8067   -1.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -3.3282    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -3.6610    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -3.0957   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -1.9877    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.3882    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -1.9097    2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.3864    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    1.3306    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    2.7059   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    1.3690   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -1.5628   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.2096   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    1.3199   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.5711   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    3.1116   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.9753   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    2.3828    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    1.8026   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -0.3292    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.2649    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.3869    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -1.8806    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -2.4040   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -1.1015   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23  2  1  0  0  0  0
 13  4  2  0  0  0  0
 23 15  1  0  0  0  0
 12  6  1  0  0  0  0
 15 26  1  6  0  0  0
 21 17  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  5 33  1  0  0  0  0
  7 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  6  0  0  0
 26 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C(Cl)=C([H])C([H])=C2C2=C1C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]34N(C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@]1(N([H])C4=O)C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1

> <INCHI_KEY>
DXPVAKSJZFQGSS-DQLDELGASA-N

> <FORMULA>
C21H24ClN3O

> <MOLECULAR_WEIGHT>
369.89

> <EXACT_MASS>
369.1607901

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.645153359645754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13S,15S)-7-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{15,19}]docosa-3(11),4,6,8-tetraen-22-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.1895141983333337

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.213182000359161

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.28142301005086

> <JCHEM_PKA_STRONGEST_BASIC>
7.538543456359057

> <JCHEM_POLAR_SURFACE_AREA>
48.13

> <JCHEM_REFRACTIVITY>
102.44409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13S,15S)-7-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{15,19}]docosa-3(11),4,6,8-tetraen-22-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 55  0  0  0  0  0  0  0  0999 V2000
   -1.0611   -3.0103    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -1.5850    0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2765   -1.4410    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.6814    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.1985    1.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.5977    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    1.3372    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    2.0974   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    2.9955    0.1493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    2.1240   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    1.3914   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.6313   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.1704   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.5571   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -0.4814   -1.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8519    0.9779   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    1.1725    0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    2.0607   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    1.7330    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    0.3090    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.1017    0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9302   -0.9930    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -1.4007    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9834   -0.6652   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.9571   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.8067   -1.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -3.3282    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -3.6610    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -3.0957   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -1.9877    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.3882    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -1.9097    2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.3864    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    1.3306    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    2.7059   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    1.3690   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -1.5628   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.2096   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    1.3199   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.5711   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    3.1116   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.9753   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    2.3828    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    1.8026   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -0.3292    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.2649    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.3869    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -1.8806    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -2.4040   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -1.1015   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  6
 24 25  2  0
 24 26  1  0
 23  2  1  0
 13  4  2  0
 23 15  1  0
 12  6  1  0
 15 26  1  6
 21 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  6
 26 50  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.061  -3.010   0.747  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.514  -1.585   0.915  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.277  -1.441   2.424  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.618  -0.681   0.560  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.633  -0.199   1.268  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.401   0.598   0.517  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.549   1.337   0.738  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.152   2.097  -0.255  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -6.609   2.995   0.149  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -4.595   2.124  -1.514  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.450   1.391  -1.750  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.853   0.631  -0.745  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.736  -0.170  -0.716  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.713  -0.557  -1.725  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.610  -0.481  -1.062  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.852   0.978  -0.648  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.070   1.173   0.050  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.005   2.061  -0.530  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.289   1.733   0.243  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.074   0.309   0.768  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.799  -0.102   0.142  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.930  -0.993   0.988  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.735  -1.401   0.134  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.983  -0.665  -1.250  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.088  -0.957  -1.721  0.00  0.00           O+0
HETATM   26  N   UNK     0       1.734  -0.807  -1.922  0.00  0.00           N+0
HETATM   27  H   UNK     0      -1.642  -3.328   1.615  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.167  -3.661   0.646  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.629  -3.096  -0.209  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.634  -1.988   2.716  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.303  -0.388   2.717  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.189  -1.910   2.897  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.845  -0.386   2.278  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.001   1.331   1.716  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.058   2.706  -2.271  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.966   1.369  -2.708  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.910  -1.563  -2.144  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.753   0.210  -2.521  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.034   1.320  -0.062  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.851   1.571  -1.592  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.742   3.112  -0.239  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.154   1.975  -1.607  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.364   2.383   1.153  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.178   1.803  -0.385  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.894  -0.329   0.333  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.047   0.265   1.857  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.531  -0.387   1.828  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.471  -1.881   1.371  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.030  -2.404  -0.295  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.593  -1.101  -2.901  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4   23                                             
CONECT    3    2   30   31   32                                             
CONECT    4    2    5   13                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   35                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13    6                                                  
CONECT   13   12   14    4                                                  
CONECT   14   13   15   37   38                                             
CONECT   15   14   16   23   26                                             
CONECT   16   15   17   39   40                                             
CONECT   17   16   18   21                                                  
CONECT   18   17   19   41   42                                             
CONECT   19   18   20   43   44                                             
CONECT   20   19   21   45   46                                             
CONECT   21   20   22   24   17                                             
CONECT   22   21   23   47   48                                             
CONECT   23   22    2   15   49                                             
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   15   50                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   26                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

RDKit          3D

50 55  0  0  0  0  0  0  0  0999 V2000
   -1.0611   -3.0103    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -1.5850    0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2765   -1.4410    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.6814    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.1985    1.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.5977    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    1.3372    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    2.0974   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    2.9955    0.1493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    2.1240   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    1.3914   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.6313   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.1704   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.5571   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -0.4814   -1.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8519    0.9779   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    1.1725    0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    2.0607   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    1.7330    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    0.3090    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.1017    0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9302   -0.9930    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -1.4007    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9834   -0.6652   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.9571   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.8067   -1.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -3.3282    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -3.6610    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -3.0957   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -1.9877    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.3882    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -1.9097    2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.3864    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    1.3306    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    2.7059   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    1.3690   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -1.5628   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.2096   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    1.3199   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.5711   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    3.1116   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.9753   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    2.3828    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    1.8026   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -0.3292    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.2649    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.3869    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -1.8806    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -2.4040   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -1.1015   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  6
 24 25  2  0
 24 26  1  0
 23  2  1  0
 13  4  2  0
 23 15  1  0
 12  6  1  0
 15 26  1  6
 21 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  6
 26 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄ClN₃O

Average Mass

369.8900 Da

Monoisotopic Mass

369.16079 Da

IUPAC Name

(1S,13S,15S)-7-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{15,19}]docosa-3(11),4,6,8-tetraen-22-one

Traditional Name

(1S,13S,15S)-7-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{15,19}]docosa-3(11),4,6,8-tetraen-22-one

CAS Registry Number

Not Available

SMILES

CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(CC2=C1NC1=C2C=CC(Cl)=C1)NC4=O

InChI Identifier

InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1

InChI Key

DXPVAKSJZFQGSS-DQLDELGASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Malbranchea aurantiaca	NPAtlas	18569711

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.51	ALOGPS
logP	3.19	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	7.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.13 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	102.44 m³·mol⁻¹	ChemAxon
Polarizability	40.65 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004108

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23332159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24858870

PDB ID

MB5

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Figueroa M, Gonzalez Mdel C, Mata R: Malbrancheamide B, a novel compound from the fungus Malbranchea aurantiaca. Nat Prod Res. 2008 May 20;22(8):709-14. doi: 10.1080/14786410802012361. [PubMed:18569711 ]

Showing NP-Card for Malbrancheamide B (NP0007835)

MOL for NP0007835 (Malbrancheamide B)

3D MOL for NP0007835 (Malbrancheamide B)

3D SDF for NP0007835 (Malbrancheamide B)

3D-SDF for NP0007835 (Malbrancheamide B)

PDB for NP0007835 (Malbrancheamide B)

3D PDB for NP0007835 (Malbrancheamide B)

SMILES for NP0007835 (Malbrancheamide B)

INCHI for NP0007835 (Malbrancheamide B)

Structure for NP0007835 (Malbrancheamide B)

3D Structure for NP0007835 (Malbrancheamide B)