NP-MRD: Showing NP-Card for petrosamine B (NP0028180)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 20:08:12 UTC

Updated at

2021-06-29 23:54:47 UTC

NP-MRD ID

NP0028180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

petrosamine B

Provided By

JEOL Database JEOL Logo

Description

petrosamine B is found in Oceanapia sp. petrosamine B was first documented in 2005 (Carroll, A. R., et al.). Based on a literature review very few articles have been published on 16-bromo-5,10,10-trimethyl-8,12-dioxo-5,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]Henicosa-1,3,6,9(21),13,15,17,19-octaene-10,20-diium.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122083D          

 45 49  0  0  0  0            999 V2000
   -4.3770    0.9618    5.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.9003    4.3809 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.4782    1.8456    4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    1.7905    3.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    0.7559    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.2140    2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.1120    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -1.2519    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -2.1623    1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -1.3831    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.3633    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.3091   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.7252   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.8341   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    1.8992   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    2.0164   -3.1308 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    2.8690   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.7614    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    1.7089    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    1.6739    1.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    0.6964    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.3971   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.2292   -2.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -2.7041   -1.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6718   -2.5695   -0.5379 N   0  3  1  0  0  4  0  0  0  0  0  0
   -1.9500   -3.9000    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -2.3245   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.4415    6.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    2.0094    5.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    0.4779    5.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.6342    5.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    2.5701    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.8488    3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -1.7138    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.0909   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    3.7079   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    3.5278    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -3.4491   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -3.0675   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -4.0132    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -3.9386    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -4.7098   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -3.1532   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -2.2896   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.3766   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  2  0  0  0  0
  5  6  1  0  0  0  0
  3  2  2  0  0  0  0
 21 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 19 20  2  0  0  0  0
 19 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
 11 10  1  0  0  0  0
  3  4  1  0  0  0  0
  2  7  1  0  0  0  0
 19 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7  6  2  0  0  0  0
 15 16  1  0  0  0  0
  5  4  2  0  0  0  0
 22 23  2  0  0  0  0
 10 25  1  0  0  0  0
  8  9  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 24 22  1  0  0  0  0
 25 27  1  0  0  0  0
 22 12  1  0  0  0  0
  2  1  1  0  0  0  0
  3 31  1  0  0  0  0
  7 33  1  0  0  0  0
  4 32  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 14 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
  9 34  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  CHG  2   2   1  25   1
M  END

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -4.3770    0.9618    5.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.9003    4.3809 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4782    1.8456    4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    1.7905    3.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    0.7559    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.2140    2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.1120    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -1.2519    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -2.1623    1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -1.3831    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.3633    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.3091   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.7252   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.8341   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    1.8992   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    2.0164   -3.1308 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    2.8690   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.7614    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    1.7089    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    1.6739    1.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    0.6964    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.3971   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.2292   -2.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -2.7041   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -2.5695   -0.5379 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9500   -3.9000    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -2.3245   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.4415    6.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    2.0094    5.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    0.4779    5.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.6342    5.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    2.5701    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.8488    3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -1.7138    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.0909   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    3.7079   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    3.5278    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -3.4491   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -3.0675   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -4.0132    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -3.9386    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -4.7098   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -3.1532   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -2.2896   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.3766   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  2  0
  5  6  1  0
  3  2  2  0
 21 20  1  0
 11 12  1  0
 12 13  2  0
 19 20  2  0
 19 13  1  0
  5 21  1  0
  6  8  1  0
  8 10  2  0
 11 10  1  0
  3  4  1  0
  2  7  1  0
 19 18  1  0
 13 14  1  0
 14 15  2  0
 15 17  1  0
 17 18  2  0
  7  6  2  0
 15 16  1  0
  5  4  2  0
 22 23  2  0
 10 25  1  0
  8  9  1  0
 25 24  1  0
 25 26  1  0
 24 22  1  0
 25 27  1  0
 22 12  1  0
  2  1  1  0
  3 31  1  0
  7 33  1  0
  4 32  1  0
 24 38  1  0
 24 39  1  0
 14 35  1  0
 17 36  1  0
 18 37  1  0
  9 34  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  CHG  2   2   1  25   1
M  END


  Mrv1652306192122083D          

 45 49  0  0  0  0            999 V2000
   -4.3770    0.9618    5.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.9003    4.3809 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.4782    1.8456    4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    1.7905    3.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    0.7559    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.2140    2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.1120    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -1.2519    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -2.1623    1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -1.3831    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.3633    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.3091   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.7252   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.8341   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    1.8992   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    2.0164   -3.1308 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    2.8690   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.7614    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    1.7089    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    1.6739    1.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    0.6964    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.3971   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.2292   -2.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -2.7041   -1.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6718   -2.5695   -0.5379 N   0  3  1  0  0  4  0  0  0  0  0  0
   -1.9500   -3.9000    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -2.3245   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.4415    6.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    2.0094    5.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    0.4779    5.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.6342    5.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    2.5701    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.8488    3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -1.7138    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.0909   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    3.7079   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    3.5278    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -3.4491   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -3.0675   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -4.0132    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -3.9386    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -4.7098   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -3.1532   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -2.2896   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.3766   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  2  0  0  0  0
  5  6  1  0  0  0  0
  3  2  2  0  0  0  0
 21 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 19 20  2  0  0  0  0
 19 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
 11 10  1  0  0  0  0
  3  4  1  0  0  0  0
  2  7  1  0  0  0  0
 19 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7  6  2  0  0  0  0
 15 16  1  0  0  0  0
  5  4  2  0  0  0  0
 22 23  2  0  0  0  0
 10 25  1  0  0  0  0
  8  9  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 24 22  1  0  0  0  0
 25 27  1  0  0  0  0
 22 12  1  0  0  0  0
  2  1  1  0  0  0  0
  3 31  1  0  0  0  0
  7 33  1  0  0  0  0
  4 32  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 14 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
  9 34  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  CHG  2   2   1  25   1
M  END
> <DATABASE_ID>
NP0028180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(N=C4C([H])=C([H])C(Br)=C([H])C4=C3C(=O)C([H])([H])[N+]2(C([H])([H])[H])C([H])([H])[H])C2=C([H])C([H])=[N+](C([H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H17BrN3O2/c1-24-7-6-12-14(9-24)21(27)20-18-17(16(26)10-25(20,2)3)13-8-11(22)4-5-15(13)23-19(12)18/h4-9H,10H2,1-3H3/q+1/p+1

> <INCHI_KEY>
COOQOWCGRODWBP-UHFFFAOYSA-O

> <FORMULA>
C21H18BrN3O2

> <MOLECULAR_WEIGHT>
424.297

> <EXACT_MASS>
423.057143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
42.030657998290835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-bromo-8-hydroxy-5,10,10-trimethyl-12-oxo-5,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(21),2,4,6,8,13,15,17,19-nonaene-5,10-diium

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-4.881468408276824

> <ALOGPS_LOGS>
-6.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.7879212334847105

> <JCHEM_PKA_STRONGEST_BASIC>
-1.723760215979127

> <JCHEM_POLAR_SURFACE_AREA>
54.07

> <JCHEM_REFRACTIVITY>
119.57490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-bromo-8-hydroxy-5,10,10-trimethyl-12-oxo-5,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(21),2,4,6,8,13,15,17,19-nonaene-5,10-diium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -4.3770    0.9618    5.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.9003    4.3809 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4782    1.8456    4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    1.7905    3.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    0.7559    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.2140    2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.1120    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -1.2519    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -2.1623    1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -1.3831    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.3633    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.3091   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.7252   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.8341   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    1.8992   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    2.0164   -3.1308 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    2.8690   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.7614    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    1.7089    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    1.6739    1.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    0.6964    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.3971   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.2292   -2.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -2.7041   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -2.5695   -0.5379 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9500   -3.9000    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -2.3245   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.4415    6.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    2.0094    5.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    0.4779    5.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.6342    5.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    2.5701    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.8488    3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -1.7138    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.0909   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    3.7079   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    3.5278    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -3.4491   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -3.0675   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -4.0132    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -3.9386    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -4.7098   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -3.1532   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -2.2896   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.3766   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  2  0
  5  6  1  0
  3  2  2  0
 21 20  1  0
 11 12  1  0
 12 13  2  0
 19 20  2  0
 19 13  1  0
  5 21  1  0
  6  8  1  0
  8 10  2  0
 11 10  1  0
  3  4  1  0
  2  7  1  0
 19 18  1  0
 13 14  1  0
 14 15  2  0
 15 17  1  0
 17 18  2  0
  7  6  2  0
 15 16  1  0
  5  4  2  0
 22 23  2  0
 10 25  1  0
  8  9  1  0
 25 24  1  0
 25 26  1  0
 24 22  1  0
 25 27  1  0
 22 12  1  0
  2  1  1  0
  3 31  1  0
  7 33  1  0
  4 32  1  0
 24 38  1  0
 24 39  1  0
 14 35  1  0
 17 36  1  0
 18 37  1  0
  9 34  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  CHG  2   2   1  25   1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.377   0.962   5.516  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.432   0.900   4.381  0.00  0.00           N+1
HETATM    3  C   UNK     0      -2.478   1.846   4.270  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.562   1.791   3.228  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.601   0.756   2.273  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.612  -0.214   2.399  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.510  -0.112   3.487  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.656  -1.252   1.443  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.679  -2.162   1.514  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.671  -1.383   0.435  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.684  -0.363   0.302  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.288  -0.309  -0.731  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.251   0.725  -0.833  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.270   0.834  -1.819  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.169   1.899  -1.808  0.00  0.00           C+0
HETATM   16 Br   UNK     0       4.510   2.016  -3.131  0.00  0.00          Br+0
HETATM   17  C   UNK     0       3.079   2.869  -0.824  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.084   2.761   0.149  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.176   1.709   0.160  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.254   1.674   1.135  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.659   0.696   1.224  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.220  -1.397  -1.725  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.462  -1.229  -2.910  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.270  -2.704  -1.173  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.672  -2.570  -0.538  0.00  0.00           N+1
HETATM   26  C   UNK     0      -1.950  -3.900   0.167  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.708  -2.325  -1.633  0.00  0.00           C+0
HETATM   28  H   UNK     0      -3.911   0.442   6.357  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.570   2.009   5.761  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.314   0.478   5.229  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.449   2.634   5.018  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.799   2.570   3.170  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.289  -0.849   3.665  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.536  -1.714   1.363  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.373   0.091  -2.607  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.771   3.708  -0.800  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.022   3.528   0.920  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.335  -3.449  -1.974  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.425  -3.067  -0.405  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.021  -4.013   0.346  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.371  -3.939   1.094  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.637  -4.710  -0.502  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.654  -3.153  -2.345  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.702  -2.290  -1.178  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.487  -1.377  -2.132  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    7    1                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   32                                                  
CONECT    5    6   21    4                                                  
CONECT    6    5    8    7                                                  
CONECT    7    2    6   33                                                  
CONECT    8    6   10    9                                                  
CONECT    9    8   34                                                       
CONECT   10    8   11   25                                                  
CONECT   11   21   12   10                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   19   14                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   36                                                  
CONECT   18   19   17   37                                                  
CONECT   19   20   13   18                                                  
CONECT   20   21   19                                                       
CONECT   21   11   20    5                                                  
CONECT   22   23   24   12                                                  
CONECT   23   22                                                            
CONECT   24   25   22   38   39                                             
CONECT   25   10   24   26   27                                             
CONECT   26   25   40   41   42                                             
CONECT   27   25   43   44   45                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35   14                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   24                                                            
CONECT   39   24                                                            
CONECT   40   26                                                            
CONECT   41   26                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   27                                                            
CONECT   45   27                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

RDKit          3D

45 49  0  0  0  0  0  0  0  0999 V2000
   -4.3770    0.9618    5.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.9003    4.3809 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4782    1.8456    4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    1.7905    3.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    0.7559    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.2140    2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.1120    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -1.2519    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -2.1623    1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -1.3831    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.3633    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.3091   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.7252   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.8341   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    1.8992   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    2.0164   -3.1308 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    2.8690   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.7614    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    1.7089    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    1.6739    1.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    0.6964    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.3971   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.2292   -2.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -2.7041   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -2.5695   -0.5379 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9500   -3.9000    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -2.3245   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.4415    6.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    2.0094    5.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    0.4779    5.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.6342    5.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    2.5701    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.8488    3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -1.7138    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.0909   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    3.7079   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    3.5278    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -3.4491   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -3.0675   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -4.0132    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -3.9386    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -4.7098   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -3.1532   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -2.2896   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.3766   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  2  0
  5  6  1  0
  3  2  2  0
 21 20  1  0
 11 12  1  0
 12 13  2  0
 19 20  2  0
 19 13  1  0
  5 21  1  0
  6  8  1  0
  8 10  2  0
 11 10  1  0
  3  4  1  0
  2  7  1  0
 19 18  1  0
 13 14  1  0
 14 15  2  0
 15 17  1  0
 17 18  2  0
  7  6  2  0
 15 16  1  0
  5  4  2  0
 22 23  2  0
 10 25  1  0
  8  9  1  0
 25 24  1  0
 25 26  1  0
 24 22  1  0
 25 27  1  0
 22 12  1  0
  2  1  1  0
  3 31  1  0
  7 33  1  0
  4 32  1  0
 24 38  1  0
 24 39  1  0
 14 35  1  0
 17 36  1  0
 18 37  1  0
  9 34  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  CHG  2   2   1  25   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈BrN₃O₂

Average Mass

424.2970 Da

Monoisotopic Mass

423.05714 Da

IUPAC Name

16-bromo-8-hydroxy-5,10,10-trimethyl-12-oxo-5,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(21),2,4,6,8,13,15,17,19-nonaene-5,10-diium

Traditional Name

16-bromo-8-hydroxy-5,10,10-trimethyl-12-oxo-5,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(21),2,4,6,8,13,15,17,19-nonaene-5,10-diium

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C3=C(N=C4C([H])=C([H])C(Br)=C([H])C4=C3C(=O)C([H])([H])[N+]2(C([H])([H])[H])C([H])([H])[H])C2=C([H])C([H])=[N+](C([H])=C12)C([H])([H])[H]

InChI Identifier

InChI=1S/C21H17BrN3O2/c1-24-7-6-12-14(9-24)21(27)20-18-17(16(26)10-25(20,2)3)13-8-11(22)4-5-15(13)23-19(12)18/h4-9H,10H2,1-3H3/q+1/p+1

InChI Key

COOQOWCGRODWBP-UHFFFAOYSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 + 1% TFA(D₂O), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Oceanapia sp.	JEOL database	Carroll, A. R., et al, J. Nat. Prod. 68, 804 (2005)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as pyrido[2,3,4-kl]acridines. These are organic heterocyclic compounds with a structure based on the pyrido[2,3,4-kl]acridine skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Pyrido[2,3,4-kl]acridines

Alternative Parents

Substituents

Pyrido[2,3,4-kl]acridine
1,8-phenanthroline
Aminoquinoline
Hydroxyquinoline
Haloquinoline
Isoquinoline
Naphthyridine
Aryl alkyl ketone
Aryl ketone
Phenol
Benzenoid
Aryl bromide
Pyridinium
Pyridine
Aryl halide
Heteroaromatic compound
Ketone
Azacycle
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.11	ALOGPS
logP	-4.9	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	5.79	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	119.57 m³·mol⁻¹	ChemAxon
Polarizability	42.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10480709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Carroll, A. R., et al. (2005). Carroll, A. R., et al, J. Nat. Prod. 68, 804 (2005). J. Nat. Prod..

Showing NP-Card for petrosamine B (NP0028180)

MOL for NP0028180 (petrosamine B)

3D MOL for NP0028180 (petrosamine B)

3D SDF for NP0028180 (petrosamine B)

3D-SDF for NP0028180 (petrosamine B)

PDB for NP0028180 (petrosamine B)

3D PDB for NP0028180 (petrosamine B)

SMILES for NP0028180 (petrosamine B)

INCHI for NP0028180 (petrosamine B)

Structure for NP0028180 (petrosamine B)

3D Structure for NP0028180 (petrosamine B)