NP-MRD: Showing NP-Card for 14-hydroxyterezine D (NP0007798)

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Record Information

Version

2.0

Created at

2020-12-09 04:34:48 UTC

Updated at

2021-07-15 16:58:35 UTC

NP-MRD ID

NP0007798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-hydroxyterezine D

Provided By

NPAtlas

Description

14-Hydroxyterezine D belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 14-hydroxyterezine D is found in Aspergillus. 14-hydroxyterezine D was first documented in 2008 (PMID: 18505285). Based on a literature review very few articles have been published on 14-hydroxyterezine D (PMID: 30092665).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106043D          

 48 50  0  0  0  0            999 V2000
    6.1390   -0.5587    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    0.4856   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    1.1005   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.8691    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    0.2583    1.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2990   -0.4073    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -1.7915    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -2.4211   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -1.6874   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -0.3066   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.6845   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    0.4811   -1.6254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0309   -0.0686   -0.6435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2705    0.8089    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    1.9303    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    0.3053    1.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -0.7982    1.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2898   -0.6776    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -0.6653   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572   -0.8063   -0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -0.3765   -1.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138   -0.3813   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    1.8733   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    1.6497   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.3102   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663   -0.2391    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   -0.7891    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -1.4502    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    1.7589   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    1.6335   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    0.2570   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    1.6334   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    1.1132    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -0.4576    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6464   -1.0447   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8 36  1  0  0  0  0
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 12 38  1  0  0  0  0
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 13 40  1  1  0  0  0
 16 41  1  0  0  0  0
 17 42  1  6  0  0  0
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 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    6.1390   -0.5587    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    0.4856   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    1.1005   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.8691    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    0.2583    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3681   -0.6653   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572   -0.8063   -0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5138   -0.3813   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2143    0.3102   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7844    1.6335   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242106043D          

 48 50  0  0  0  0            999 V2000
    6.1390   -0.5587    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    0.4856   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    1.1005   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.8691    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1531   -2.4211   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2705    0.8089    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    1.9303    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  6  1  0  0  0  0
 25 10  2  0  0  0  0
 21 13  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  1  0  0  0
 16 41  1  0  0  0  0
 17 42  1  6  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])C1=C([H])N([H])C2=C1C([H])=C([H])C([H])=C2C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O3/c1-11(2)7-8-13-5-4-6-15-14(10-20-17(13)15)9-16-18(23)21-12(3)19(24)22(16)25/h4-7,10,12,16,20,25H,8-9H2,1-3H3,(H,21,23)/t12-,16-/m0/s1

> <INCHI_KEY>
UDQXPGDOXIBTDM-LRDDRELGSA-N

> <FORMULA>
C19H23N3O3

> <MOLECULAR_WEIGHT>
341.411

> <EXACT_MASS>
341.173941613

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.629766539571904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-1-hydroxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}piperazine-2,5-dione

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.4074356380000004

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.031568338879305

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.646902779961751

> <JCHEM_PKA_STRONGEST_BASIC>
-6.015000560475049

> <JCHEM_POLAR_SURFACE_AREA>
85.43

> <JCHEM_REFRACTIVITY>
96.30770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-1-hydroxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}piperazine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    6.1390   -0.5587    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    0.4856   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    1.1005   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.8691    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    0.2583    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -0.4073    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -1.7915    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -2.4211   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -1.6874   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -0.3066   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.6845   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    0.4811   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -0.0686   -0.6435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2705    0.8089    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    1.9303    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    0.3053    1.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -0.7982    1.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2898   -0.6776    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -0.6653   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572   -0.8063   -0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -0.3765   -1.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138   -0.3813   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    1.8733   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    1.6497   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.3102   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663   -0.2391    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   -0.7891    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -1.4502    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    1.7589   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    1.6335   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    0.2570   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    1.6334   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    1.1132    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -0.4576    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -2.3576    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -3.4934   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -2.1846   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    1.4780   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -0.1583   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -1.0447   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.7413    2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -1.7701    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -1.3054    2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.3976    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529   -1.0347    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -1.3073   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    2.9002   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    2.3727    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 11 23  2  0
 23 24  1  0
 24 25  1  0
 25  6  1  0
 25 10  2  0
 21 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  1
 16 41  1  0
 17 42  1  6
 18 43  1  0
 18 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  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       6.139  -0.559   0.744  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.551   0.486  -0.125  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.395   1.101  -1.182  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.309   0.869   0.028  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.473   0.258   1.079  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.299  -0.407   0.455  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.232  -1.792   0.319  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.153  -2.421  -0.256  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.089  -1.687  -0.722  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.128  -0.307  -0.601  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.757   0.685  -0.960  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.057   0.481  -1.625  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.031  -0.069  -0.644  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.271   0.809   0.516  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.724   1.930   0.586  0.00  0.00           O+0
HETATM   16  N   UNK     0      -4.149   0.305   1.533  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.054  -0.798   1.196  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.290  -0.678   2.026  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.368  -0.665  -0.270  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.557  -0.806  -0.701  0.00  0.00           O+0
HETATM   21  N   UNK     0      -4.330  -0.377  -1.210  0.00  0.00           N+0
HETATM   22  O   UNK     0      -4.514  -0.381  -2.544  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.183   1.873  -0.591  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.032   1.650  -0.013  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.214   0.310  -0.023  0.00  0.00           C+0
HETATM   26  H   UNK     0       6.066  -0.239   1.803  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.187  -0.789   0.488  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.477  -1.450   0.655  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.121   1.759  -0.686  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.784   1.634  -1.958  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.884   0.257  -1.745  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.883   1.633  -0.611  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.118   1.113   1.729  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.025  -0.458   1.707  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.081  -2.358   0.693  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.112  -3.493  -0.355  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.772  -2.185  -1.182  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.390   1.478  -2.018  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.941  -0.158  -2.529  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.646  -1.045  -0.217  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.111   0.741   2.469  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.518  -1.770   1.339  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.175  -1.305   2.928  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.470   0.398   2.294  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.153  -1.035   1.454  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.416  -1.307  -2.927  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.557   2.900  -0.705  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.682   2.373   0.359  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   29   30   31                                             
CONECT    4    2    5   32                                                  
CONECT    5    4    6   33   34                                             
CONECT    6    5    7   25                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   38   39                                             
CONECT   13   12   14   21   40                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   41                                                  
CONECT   17   16   18   19   42                                             
CONECT   18   17   43   44   45                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   13                                                  
CONECT   22   21   46                                                       
CONECT   23   11   24   47                                                  
CONECT   24   23   25   48                                                  
CONECT   25   24    6   10                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
    6.1390   -0.5587    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    0.4856   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    1.1005   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.8691    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    0.2583    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -0.4073    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -1.7915    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -2.4211   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -1.6874   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -0.3066   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.6845   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    0.4811   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -0.0686   -0.6435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2705    0.8089    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    1.9303    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    0.3053    1.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -0.7982    1.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2898   -0.6776    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -0.6653   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572   -0.8063   -0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -0.3765   -1.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138   -0.3813   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    1.8733   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    1.6497   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.3102   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663   -0.2391    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   -0.7891    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -1.4502    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    1.7589   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    1.6335   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    0.2570   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    1.6334   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    1.1132    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -0.4576    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -2.3576    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -3.4934   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -2.1846   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    1.4780   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -0.1583   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -1.0447   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.7413    2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -1.7701    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -1.3054    2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.3976    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529   -1.0347    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -1.3073   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    2.9002   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    2.3727    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 11 23  2  0
 23 24  1  0
 24 25  1  0
 25  6  1  0
 25 10  2  0
 21 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  1
 16 41  1  0
 17 42  1  6
 18 43  1  0
 18 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃N₃O₃

Average Mass

341.4110 Da

Monoisotopic Mass

341.17394 Da

IUPAC Name

(3S,6S)-1-hydroxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}piperazine-2,5-dione

Traditional Name

(3S,6S)-1-hydroxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}piperazine-2,5-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1NC(=O)[C@H](CC2=CNC3=C2C=CC=C3CC=C(C)C)N(O)C1=O

InChI Identifier

InChI=1S/C19H23N3O3/c1-11(2)7-8-13-5-4-6-15-14(10-20-17(13)15)9-16-18(23)21-12(3)19(24)22(16)25/h4-7,10,12,16,20,25H,8-9H2,1-3H3,(H,21,23)/t12-,16-/m0/s1

InChI Key

UDQXPGDOXIBTDM-LRDDRELGSA-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
Aspergillus	NPAtlas	18505285

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

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 acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Dioxopiperazine
2,5-dioxopiperazine
1,4-diazinane
Piperazine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxamide group
Hydroxamic acid
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
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	2.41	ALOGPS
logP	2.41	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.31 m³·mol⁻¹	ChemAxon
Polarizability	37.63 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

NPA003171

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23329508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24900165

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang M, Wang WL, Fang YC, Zhu TJ, Gu QQ, Zhu WM: Cytotoxic alkaloids and antibiotic nordammarane triterpenoids from the marine-derived fungus Aspergillus sydowi. J Nat Prod. 2008 Jun;71(6):985-9. doi: 10.1021/np700737g. Epub 2008 May 28. [PubMed:18505285 ]
Abdou R, Shabana S, Rateb ME: Terezine E, bioactive prenylated tryptophan analogue from an endophyte of Centaurea stoebe. Nat Prod Res. 2020 Feb;34(4):503-510. doi: 10.1080/14786419.2018.1489393. Epub 2018 Aug 9. [PubMed:30092665 ]

Showing NP-Card for 14-hydroxyterezine D (NP0007798)

MOL for NP0007798 (14-hydroxyterezine D)

3D MOL for NP0007798 (14-hydroxyterezine D)

3D SDF for NP0007798 (14-hydroxyterezine D)

3D-SDF for NP0007798 (14-hydroxyterezine D)

PDB for NP0007798 (14-hydroxyterezine D)

3D PDB for NP0007798 (14-hydroxyterezine D)

SMILES for NP0007798 (14-hydroxyterezine D)

INCHI for NP0007798 (14-hydroxyterezine D)

Structure for NP0007798 (14-hydroxyterezine D)

3D Structure for NP0007798 (14-hydroxyterezine D)