NP-MRD: Showing NP-Card for Neolymphostinol B (NP0010243)

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Record Information

Version

2.0

Created at

2021-01-05 19:49:48 UTC

Updated at

2021-07-15 17:05:33 UTC

NP-MRD ID

NP0010243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neolymphostinol B

Provided By

NPAtlas

Description

Neolymphostinol B belongs to the class of organic compounds known as pyrrolo[4,3,2-de]quinolines. These are organic heterocyclic compounds with a structure based on the Pyrrolo[4,3,2-de]quinoline skeleton. Neolymphostinol B is found in Salinispora arenicola and Salinispora arenicola CNS-205. Based on a literature review very few articles have been published on Neolymphostinol B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107363D          

 39 41  0  0  0  0            999 V2000
   -5.6086   -2.0270   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -2.0401   -0.3642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5578   -0.6779   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    0.2226   -1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.4177   -0.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    0.7788   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.9435   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    3.1251   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    4.1933   -1.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.1464   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    4.0427   -1.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    3.4775   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.1697   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.0742    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1257    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -1.2771    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -2.3569    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -1.2076    1.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5851   -2.5327    1.7532 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9207   -2.9065    2.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -0.2195    0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    0.8173   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.9928   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -2.9538   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386   -2.0176    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -1.1202   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.1911    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.8323   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -1.2496   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    1.9786   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    5.0528   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.9043   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    1.1869    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -0.3750    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -0.9762    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -3.2755    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -2.5217    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017   -2.6628    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -1.1419    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22  6  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  5 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.6086   -2.0270   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -2.0401   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.6779   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    0.2226   -1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.4177   -0.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    0.7788   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.9435   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    3.1251   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    4.1933   -1.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.1464   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    4.0427   -1.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    3.4775   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.1697   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.0742    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1257    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -1.2771    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -2.3569    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -1.2076    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -2.5327    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207   -2.9065    2.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -0.2195    0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    0.8173   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.9928   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -2.9538   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386   -2.0176    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -1.1202   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.1911    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.8323   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -1.2496   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    1.9786   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    5.0528   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.9043   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    1.1869    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -0.3750    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -0.9762    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -3.2755    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -2.5217    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017   -2.6628    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -1.1419    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  2  0
 22  6  1  0
 23 10  1  0
 23 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 12 32  1  0
 14 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
M  END


  Mrv1652306242107363D          

 39 41  0  0  0  0            999 V2000
   -5.6086   -2.0270   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -2.0401   -0.3642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5578   -0.6779   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    0.2226   -1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.4177   -0.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    0.7788   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.9435   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    3.1251   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    4.1933   -1.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.1464   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    4.0427   -1.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    3.4775   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.1697   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.0742    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1257    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -1.2771    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -2.3569    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -1.2076    1.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5851   -2.5327    1.7532 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9207   -2.9065    2.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -0.2195    0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    0.8173   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.9928   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -2.9538   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386   -2.0176    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -1.1202   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.1911    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.8323   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -1.2496   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    1.9786   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    5.0528   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.9043   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    1.1869    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -0.3750    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -0.9762    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -3.2755    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -2.5217    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017   -2.6628    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -1.1419    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22  6  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  5 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C(=O)C1=C([H])C2=C([H])N=C3C2=C(N1[H])C(N([H])C(=O)C([H])([H])C([H])([H])[H])=C([H])C3=N[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O3/c1-2-13(23)19-11-6-9(17)15-14-8(7-18-15)5-10(20-16(11)14)12(22)3-4-21/h5-7,17,20-21H,2-4H2,1H3,(H,19,23)/b17-9-

> <INCHI_KEY>
HPWURPWOHPLBEV-UHFFFAOYSA-N

> <FORMULA>
C16H16N4O3

> <MOLECULAR_WEIGHT>
312.329

> <EXACT_MASS>
312.122240391

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.05537871046288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6-(3-hydroxypropanoyl)-11-imino-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1,3,5,8(12),9-pentaen-9-yl]propanamide

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.886651129333333

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.562152387680793

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.759781502169242

> <JCHEM_PKA_STRONGEST_BASIC>
6.488619335147295

> <JCHEM_POLAR_SURFACE_AREA>
118.93

> <JCHEM_REFRACTIVITY>
96.151

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-(3-hydroxypropanoyl)-11-imino-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1,3,5,8(12),9-pentaen-9-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.6086   -2.0270   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -2.0401   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.6779   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    0.2226   -1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.4177   -0.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    0.7788   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.9435   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    3.1251   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    4.1933   -1.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.1464   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    4.0427   -1.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    3.4775   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.1697   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.0742    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1257    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -1.2771    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -2.3569    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5851   -2.5327    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207   -2.9065    2.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5369    1.9928   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -2.9538   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386   -2.0176    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -1.1202   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.1911    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.8323   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -1.2496   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    1.9786   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    5.0528   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.9043   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    1.1869    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 35  1  0
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 19 37  1  0
 20 38  1  0
 21 39  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      -5.609  -2.027  -0.700  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.137  -2.040  -0.364  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.558  -0.678  -0.649  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.296   0.223  -1.090  0.00  0.00           O+0
HETATM    5  N   UNK     0      -2.179  -0.418  -0.417  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.485   0.779  -0.626  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.075   1.944  -1.114  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.346   3.125  -1.310  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.901   4.193  -1.760  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.001   3.146  -1.013  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.003   4.043  -1.060  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.163   3.478  -0.626  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.864   2.170  -0.294  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.554   1.074   0.195  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.922  -0.126   0.419  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.647  -1.277   0.933  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.028  -2.357   1.123  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.073  -1.208   1.234  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.585  -2.533   1.753  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.921  -2.906   2.924  0.00  0.00           O+0
HETATM   21  N   UNK     0       0.585  -0.220   0.146  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.119   0.817  -0.329  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.537   1.993  -0.540  0.00  0.00           C+0
HETATM   24  H   UNK     0      -5.822  -2.954  -1.283  0.00  0.00           H+0
HETATM   25  H   UNK     0      -6.239  -2.018   0.222  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.828  -1.120  -1.315  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.007  -2.191   0.724  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.603  -2.832  -0.901  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.647  -1.250  -0.044  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.107   1.979  -1.357  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.373   5.053  -1.903  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.137   3.904  -0.536  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.606   1.187   0.398  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.327  -0.375   1.950  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.704  -0.976   0.326  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.391  -3.276   0.927  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.662  -2.522   1.946  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.502  -2.663   3.688  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.120  -1.142   0.322  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   27   28                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   31                                                       
CONECT   10    8   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   34   35                                             
CONECT   19   18   20   36   37                                             
CONECT   20   19   38                                                       
CONECT   21   15   22   39                                                  
CONECT   22   21   23    6                                                  
CONECT   23   22   10   13                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    5                                                            
CONECT   30    7                                                            
CONECT   31    9                                                            
CONECT   32   12                                                            
CONECT   33   14                                                            
CONECT   34   18                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

RDKit          3D

39 41  0  0  0  0  0  0  0  0999 V2000
   -5.6086   -2.0270   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -2.0401   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.6779   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    0.2226   -1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.4177   -0.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    0.7788   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.9435   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    3.1251   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    4.1933   -1.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.1464   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    4.0427   -1.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    3.4775   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.1697   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.0742    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1257    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -1.2771    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -2.3569    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -1.2076    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -2.5327    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207   -2.9065    2.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -0.2195    0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    0.8173   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.9928   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -2.9538   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386   -2.0176    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -1.1202   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.1911    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.8323   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -1.2496   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    1.9786   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    5.0528   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.9043   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    1.1869    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -0.3750    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -0.9762    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -3.2755    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -2.5217    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017   -2.6628    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -1.1419    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 15 16  1  0
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 15 21  1  0
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  1 26  1  0
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  2 28  1  0
  5 29  1  0
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 18 34  1  0
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 19 37  1  0
 20 38  1  0
 21 39  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[6-(3-Hydroxypropanoyl)-11-imino-2,7-diazatricyclo[6.3.1.0,]dodeca-1,3,5,8(12),9-pentaen-9-yl]propanimidate	Generator

Chemical Formula

C₁₆H₁₆N₄O₃

Average Mass

312.3290 Da

Monoisotopic Mass

312.12224 Da

IUPAC Name

N-[6-(3-hydroxypropanoyl)-11-imino-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1,3,5,8(12),9-pentaen-9-yl]propanamide

Traditional Name

N-[6-(3-hydroxypropanoyl)-11-imino-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1,3,5,8(12),9-pentaen-9-yl]propanamide

CAS Registry Number

Not Available

SMILES

CCC(=O)NC1=CC(=N)C2=NC=C3C=C(NC1=C23)C(=O)CCO

InChI Identifier

InChI=1S/C16H16N4O3/c1-2-13(23)19-11-6-9(17)15-14-8(7-18-15)5-10(20-16(11)14)12(22)3-4-21/h5-7,17,20-21H,2-4H2,1H3,(H,19,23)

InChI Key

HPWURPWOHPLBEV-UHFFFAOYSA-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
Salinispora arenicola	LOTUS Database	35616633
Salinispora arenicola CNS-205	NPAtlas	21815669

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolo[4,3,2-de]quinolines. These are organic heterocyclic compounds with a structure based on the Pyrrolo[4,3,2-de]quinoline skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Pyrroloquinolines

Direct Parent

Pyrrolo[4,3,2-de]quinolines

Alternative Parents

Substituents

Pyrrolo[4,3,2-de]quinoline
Indole or derivatives
Indole
Aryl alkyl ketone
Aryl ketone
Benzenoid
Pyridine
Beta-hydroxy ketone
Heteroaromatic compound
Pyrrole
Ketone
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
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	0.28	ALOGPS
logP	-0.89	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	6.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.15 m³·mol⁻¹	ChemAxon
Polarizability	33.06 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA015444

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587399

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Neolymphostinol B (NP0010243)

MOL for NP0010243 (Neolymphostinol B)

3D MOL for NP0010243 (Neolymphostinol B)

3D SDF for NP0010243 (Neolymphostinol B)

3D-SDF for NP0010243 (Neolymphostinol B)

PDB for NP0010243 (Neolymphostinol B)

3D PDB for NP0010243 (Neolymphostinol B)

SMILES for NP0010243 (Neolymphostinol B)

INCHI for NP0010243 (Neolymphostinol B)

Structure for NP0010243 (Neolymphostinol B)

3D Structure for NP0010243 (Neolymphostinol B)