NP-MRD: Showing NP-Card for 13-N-demethylmethylpendolmycin (NP0010384)

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Record Information

Version

2.0

Created at

2021-01-05 19:55:26 UTC

Updated at

2021-07-15 17:05:57 UTC

NP-MRD ID

NP0010384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-N-demethylmethylpendolmycin

Provided By

NPAtlas

Description

13-N-Demethyl-methylpendolmycin belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. 13-N-demethylmethylpendolmycin is found in Marinactinospora thermotolerans. 13-N-demethylmethylpendolmycin was first documented in 2011 (PMID: 21977916). Based on a literature review very few articles have been published on 13-N-Demethyl-methylpendolmycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107373D          

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  Mrv1652306242107373D          

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    5.3541    1.5931   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    1.3681   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -1.0909   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -2.0709   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -1.8085   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -2.5585   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -3.0990   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    3.4087    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    2.3513    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.5009    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2033    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6332    1.5396   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -2.3167   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -2.2164   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -2.6902    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -3.6353    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -3.6373    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    0.0393    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -0.5194    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825   -2.1276    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025   -2.3039    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3831   -0.8511    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -2.1611    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
  9 10  1  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
 11 15  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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 14  6  1  0  0  0  0
 27  9  1  0  0  0  0
 14 10  2  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 22 48  1  6  0  0  0
 23 49  1  6  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C2=C([H])C([H])=C(C3=C2C(=C([H])N3[H])C1([H])[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)/t13-,15-,19-/m0/s1

> <INCHI_KEY>
RNSOUHHDODDYEH-RFUYNDQBSA-N

> <FORMULA>
C22H31N3O2

> <MOLECULAR_WEIGHT>
369.509

> <EXACT_MASS>
369.24162725

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.003582952108715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.435521339

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.294914378743137

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.200960900326688

> <JCHEM_PKA_STRONGEST_BASIC>
1.4580352908465253

> <JCHEM_POLAR_SURFACE_AREA>
77.15

> <JCHEM_REFRACTIVITY>
110.8154

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
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    4.3276   -0.0808   -0.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1854   -2.0431   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -1.0737   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    0.2076    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    1.3265    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.3600    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    1.8452    0.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.5314   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    1.4477    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.9240   -0.3770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9471    3.3724   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1168    1.0727   -1.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -0.2632   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -0.5125   -2.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.4036   -0.7711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5742   -1.8228   -0.0707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2847   -3.0199    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169   -0.8073    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617   -1.5484    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -1.5257    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    0.7310   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521    1.3261    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.6705    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    0.3064   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541    1.5931   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    1.3681   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -1.0909   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -2.0709   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -1.8085   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -2.5585   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -3.0990   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    3.4087    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    2.3513    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.5009    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2033    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    1.9776   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    3.4164   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    3.7288   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    5.0422    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    1.5396   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -2.3167   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -2.2164   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -2.6902    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -3.6353    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -3.6373    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    0.0393    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -0.5194    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825   -2.1276    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025   -2.3039    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3831   -0.8511    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -2.1611    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 14  6  1  0
 27  9  1  0
 14 10  2  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  1
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 22 48  1  6
 23 49  1  6
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  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       6.165   0.881   0.681  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.896   0.522   0.671  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.328  -0.081  -0.561  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.551   0.865  -1.714  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.150  -1.338  -0.847  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.908  -0.452  -0.391  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.509  -1.761  -0.544  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.185  -2.043  -0.378  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.189  -1.074  -0.060  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.643   0.208   0.086  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.039   1.327   0.435  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.903   2.360   0.481  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.092   1.845   0.170  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.998   0.531  -0.078  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.478   1.448   0.779  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.288   1.924  -0.377  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.947   3.372  -0.709  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.104   4.180   0.401  0.00  0.00           O+0
HETATM   19  N   UNK     0      -2.117   1.073  -1.538  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.526  -0.263  -1.639  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.227  -0.513  -2.713  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.312  -1.404  -0.771  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.574  -1.823  -0.071  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.285  -3.020   0.823  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.317  -0.807   0.703  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.562  -1.548   1.267  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.152  -1.526   0.031  0.00  0.00           N+0
HETATM   28  H   UNK     0       6.766   0.731  -0.203  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.652   1.326   1.539  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.288   0.671   1.558  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.918   0.306  -2.619  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.354   1.593  -1.462  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.618   1.368  -2.039  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.215  -1.091  -0.940  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.043  -2.071  -0.022  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.837  -1.809  -1.804  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.216  -2.559  -0.790  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.877  -3.099  -0.460  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.737   3.409   0.724  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.023   2.351   0.110  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.819   0.501   1.234  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.624   2.203   1.614  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.351   1.978  -0.019  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.884   3.416  -1.017  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.531   3.729  -1.584  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.621   5.042   0.231  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.633   1.540  -2.364  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.249  -2.317  -1.571  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.305  -2.216  -0.856  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.011  -2.690   1.827  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.213  -3.635   0.897  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.537  -3.637   0.317  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.722   0.039   0.155  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.786  -0.519   1.659  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.282  -2.128   2.167  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.902  -2.304   0.509  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.383  -0.851   1.441  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.279  -2.161   0.913  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   31   32   33                                             
CONECT    5    3   34   35   36                                             
CONECT    6    3    7   14                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13    6   10                                                  
CONECT   15   11   16   41   42                                             
CONECT   16   15   17   19   43                                             
CONECT   17   16   18   44   45                                             
CONECT   18   17   46                                                       
CONECT   19   16   20   47                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27   48                                             
CONECT   23   22   24   25   49                                             
CONECT   24   23   50   51   52                                             
CONECT   25   23   26   53   54                                             
CONECT   26   25   55   56   57                                             
CONECT   27   22    9   58                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

RDKit          3D

58 60  0  0  0  0  0  0  0  0999 V2000
    6.1650    0.8806    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958    0.5218    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276   -0.0808   -0.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5505    0.8645   -1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -1.3380   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082   -0.4515   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.7608   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -2.0431   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -1.0737   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    0.2076    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    1.3265    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.3600    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    1.8452    0.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.5314   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    1.4477    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.9240   -0.3770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9471    3.3724   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    4.1802    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    1.0727   -1.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -0.2632   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -0.5125   -2.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.4036   -0.7711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5742   -1.8228   -0.0707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2847   -3.0199    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169   -0.8073    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617   -1.5484    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -1.5257    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    0.7310   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521    1.3261    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.6705    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    0.3064   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541    1.5931   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    1.3681   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -1.0909   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -2.0709   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -1.8085   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -2.5585   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -3.0990   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    3.4087    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    2.3513    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.5009    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2033    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    1.9776   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    3.4164   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    3.7288   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    5.0422    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    1.5396   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -2.3167   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -2.2164   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -2.6902    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -3.6353    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -3.6373    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    0.0393    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -0.5194    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825   -2.1276    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025   -2.3039    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3831   -0.8511    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -2.1611    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 14  6  1  0
 27  9  1  0
 14 10  2  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  1
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 22 48  1  6
 23 49  1  6
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₃₁N₃O₂

Average Mass

369.5090 Da

Monoisotopic Mass

369.24163 Da

IUPAC Name

(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one

Traditional Name

(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC2=C3C(C[C@@H](CO)NC1=O)=CNC3=C(C=C2)C(C)(C)C=C

InChI Identifier

InChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)/t13-,15-,19-/m0/s1

InChI Key

RNSOUHHDODDYEH-RFUYNDQBSA-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
Marinactinospora thermotolerans	NPAtlas	21977916

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
3-alkylindole
Indole
Indole or derivatives
Secondary aliphatic/aromatic amine
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary amine
Azacycle
Organoheterocyclic compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Amine
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indoles (CHEBI:69596 )

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	3.99	ALOGPS
logP	3.44	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	1.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	77.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.82 m³·mol⁻¹	ChemAxon
Polarizability	43 Å³	ChemAxon
Number of Rings	3	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

NPA019628

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28480554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56601651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang H, Yao Y, He Z, Yang T, Ma J, Tian X, Li Y, Huang C, Chen X, Li W, Zhang S, Zhang C, Ju J: Antimalarial beta-carboline and indolactam alkaloids from Marinactinospora thermotolerans, a deep sea isolate. J Nat Prod. 2011 Oct 28;74(10):2122-7. doi: 10.1021/np200399t. Epub 2011 Oct 6. [PubMed:21977916 ]

Showing NP-Card for 13-N-demethylmethylpendolmycin (NP0010384)

MOL for NP0010384 (13-N-demethylmethylpendolmycin)

3D MOL for NP0010384 (13-N-demethylmethylpendolmycin)

3D SDF for NP0010384 (13-N-demethylmethylpendolmycin)

3D-SDF for NP0010384 (13-N-demethylmethylpendolmycin)

PDB for NP0010384 (13-N-demethylmethylpendolmycin)

3D PDB for NP0010384 (13-N-demethylmethylpendolmycin)

SMILES for NP0010384 (13-N-demethylmethylpendolmycin)

INCHI for NP0010384 (13-N-demethylmethylpendolmycin)

Structure for NP0010384 (13-N-demethylmethylpendolmycin)

3D Structure for NP0010384 (13-N-demethylmethylpendolmycin)