NP-MRD: Showing NP-Card for Aspochalamin D (NP0005687)

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Record Information

Version

2.0

Created at

2020-12-09 02:52:12 UTC

Updated at

2021-07-15 16:52:42 UTC

NP-MRD ID

NP0005687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspochalamin D

Provided By

NPAtlas

Description

Aspochalamin D is found in Aspergillus niveus. Based on a literature review very few articles have been published on Aspochalamin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

108113  0  0  0  0            999 V2000
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   -4.1631    1.1289    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.0576    2.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5393   -4.2347    3.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012118043D          

108113  0  0  0  0            999 V2000
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   -6.1850    2.7350    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    2.9209   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  6  0  0  0
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 53108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(\C([H])=C(/[H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])[C@]1([H])C([H])([H])C(=O)[C@@]23C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])[C@@]([H])(C(=C([H])[C@]3([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H55N5O4/c1-26(2)21-38-40-29(5)28(4)23-32-22-27(3)13-7-8-14-33(24-39(50)44(32,40)43(53)49-38)48-37-18-12-10-16-35(37)42(52)47-30(6)41(51)45-20-19-31-25-46-36-17-11-9-15-34(31)36/h9-12,15-20,22-23,25-26,29-30,32-33,38,40,46,48H,7-8,13-14,21,24H2,1-6H3,(H,45,51)(H,47,52)(H,49,53)/b20-19+,27-22-/t29-,30-,32+,33+,38+,40+,44-/m1/s1

> <INCHI_KEY>
PCJFHYLIYGCNOL-PTWPLCFUSA-N

> <FORMULA>
C44H55N5O4

> <MOLECULAR_WEIGHT>
717.955

> <EXACT_MASS>
717.425405271

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
81.59539733226958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2-{[(3S,4S,13S,15aS,15bR)-4,5,8-trimethyl-3-(2-methylpropyl)-1,15-dioxo-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)formamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]propanamide

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
7.426512198333331

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.390029444140001

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.73775436109478

> <JCHEM_PKA_STRONGEST_BASIC>
2.886128315169533

> <JCHEM_POLAR_SURFACE_AREA>
132.19

> <JCHEM_REFRACTIVITY>
213.61530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2-{[(3S,4S,13S,15aS,15bR)-4,5,8-trimethyl-3-(2-methylpropyl)-1,15-dioxo-2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)formamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -3.8237    2.4713    2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    1.1289    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.0576    2.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -1.2166    1.6531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7643   -2.4169    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -2.9389    2.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -4.2347    3.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -2.3180    2.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -3.3969    2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -3.7803    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -3.7677    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -2.8982   -1.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0616   -1.7450   -1.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196   -0.9472   -2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -1.4358   -3.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.7641   -4.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    0.4571   -4.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.9653   -3.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445    0.2819   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    0.8438   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    0.2151    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    2.1129   -0.8713 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    2.5799    0.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3139    4.0231    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484    2.1759    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4025   -0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    1.5677    1.4447 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.2379    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    1.7397    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504    1.3742    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6827    0.4413    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    0.4070    0.6034 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5561    1.2365    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8685    1.5553    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688    2.4752    2.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1132    3.1020    3.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873    2.7946    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    1.8612    2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -2.4276   -1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -2.1083   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -3.0916   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642   -0.9813    0.2352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5918    0.1203   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    0.6271    0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.5494   -1.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938    0.5211   -1.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6261   -0.0232   -2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666   -0.0291   -3.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6689    1.3436   -3.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -1.0521   -2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544   -0.1316   -0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1416    0.8904    0.7443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5577    2.2280    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    2.7695    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    3.1843    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    2.3446    3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.1487    3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -1.1085    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337   -3.0547    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -5.0586    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -4.0883    4.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -4.4535    4.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -1.9022    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -1.5350    3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -2.9558    2.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -4.2977    2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -3.2264    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -4.8382    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -4.8703   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -3.6364    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -3.5349   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468   -1.5673   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -2.4071   -3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -1.1623   -5.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    0.9942   -5.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.9293   -3.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    2.7256   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    1.9697    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    4.5781    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    4.3835    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    4.3215    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.3304    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    0.5848    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046    2.3884    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0340   -0.1428    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5565   -0.2203   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6487    1.0435    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2137    2.7258    3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2957    3.8300    4.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9755    3.2696    3.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -1.4624   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -3.0755   -2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    0.8689   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440    1.6261   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    0.5546   -3.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -1.1235   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255   -0.3671   -4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415    1.3548   -2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    2.1068   -3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453    1.5410   -4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6620   -1.4540   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4189   -0.5853   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3208   -1.9590   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5768   -0.8505   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247    0.5354    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    2.0893   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    2.7350    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    2.9209   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  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
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  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  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 12 39  1  0
 39 40  1  0
 40 41  2  0
 42 40  1  6
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 46 51  1  0
 51 52  1  0
 52 53  1  0
 52  2  1  0
 42  4  1  0
 19 14  1  0
 38 30  1  0
 51 42  1  0
 38 33  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  4 58  1  6
  5 59  1  0
  7 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  6
 13 72  1  0
 15 73  1  0
 16 74  1  0
 17 75  1  0
 18 76  1  0
 22 77  1  0
 23 78  1  1
 24 79  1  0
 24 80  1  0
 24 81  1  0
 27 82  1  0
 28 83  1  0
 29 84  1  0
 31 85  1  0
 32 86  1  0
 34 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 45 93  1  0
 46 94  1  6
 47 95  1  0
 47 96  1  0
 48 97  1  6
 49 98  1  0
 49 99  1  0
 49100  1  0
 50101  1  0
 50102  1  0
 50103  1  0
 51104  1  6
 52105  1  1
 53106  1  0
 53107  1  0
 53108  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.824   2.471   2.401  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.163   1.129   1.803  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.513   0.058   2.322  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.922  -1.217   1.653  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.764  -2.417   2.392  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.627  -2.939   2.767  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.539  -4.235   3.560  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.369  -2.318   2.416  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.273  -3.397   2.391  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.103  -3.780   0.954  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.025  -3.768   0.003  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.957  -2.898  -1.195  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.062  -1.745  -1.101  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.220  -0.947  -2.239  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.132  -1.436  -3.482  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.103  -0.764  -4.671  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.723   0.457  -4.587  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.081   0.965  -3.378  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.845   0.282  -2.171  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.341   0.844  -0.935  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.259   0.215   0.136  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.949   2.113  -0.871  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.490   2.580   0.438  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.314   4.023   0.650  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.948   2.176   0.393  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.579   2.402  -0.699  0.00  0.00           O+0
HETATM   27  N   UNK     0       4.644   1.568   1.445  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.029   1.238   1.185  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.981   1.740   1.945  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.350   1.374   1.623  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.683   0.441   0.627  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.030   0.407   0.603  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.556   1.236   1.494  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.868   1.555   1.819  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.169   2.475   2.781  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.113   3.102   3.445  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.787   2.795   3.132  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.526   1.861   2.155  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.338  -2.428  -1.653  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.294  -2.108  -0.605  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.065  -3.092  -0.415  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.564  -0.981   0.235  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.592   0.120  -0.002  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.711   0.627   0.741  0.00  0.00           O+0
HETATM   45  N   UNK     0      -2.841   0.549  -1.322  0.00  0.00           N+0
HETATM   46  C   UNK     0      -4.294   0.521  -1.565  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.626  -0.023  -2.890  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.067  -0.029  -3.327  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.669   1.344  -3.378  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.884  -1.052  -2.647  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.754  -0.132  -0.333  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.142   0.890   0.744  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.558   2.228   0.130  0.00  0.00           C+0
HETATM   54  H   UNK     0      -2.806   2.769   2.179  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.617   3.184   2.127  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.904   2.345   3.504  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.799   0.149   3.103  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.081  -1.109   1.679  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.634  -3.055   2.737  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.340  -5.059   2.881  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.880  -4.088   4.409  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.559  -4.454   4.002  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.294  -1.902   1.412  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.100  -1.535   3.157  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.630  -2.956   2.835  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.526  -4.298   2.930  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.017  -3.226   0.642  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.522  -4.838   1.089  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.160  -4.870  -0.321  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.985  -3.636   0.580  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.480  -3.535  -2.003  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.347  -1.567  -0.182  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.610  -2.407  -3.617  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.180  -1.162  -5.649  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.918   0.994  -5.533  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.555   1.929  -3.372  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.029   2.726  -1.677  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.030   1.970   1.206  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.172   4.578   0.179  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.415   4.383   0.076  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.146   4.322   1.707  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.256   1.330   2.356  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.217   0.585   0.357  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.705   2.388   2.749  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.034  -0.143   0.006  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.556  -0.220  -0.066  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.649   1.044   1.264  0.00  0.00           H+0
HETATM   88  H   UNK     0      13.214   2.726   3.023  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.296   3.830   4.205  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.976   3.270   3.634  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.160  -1.462  -2.189  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.726  -3.075  -2.464  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.179   0.869  -2.086  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.544   1.626  -1.610  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.099   0.555  -3.724  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.343  -1.123  -3.027  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.026  -0.367  -4.436  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.542   1.355  -2.694  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.910   2.107  -3.074  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.045   1.541  -4.396  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.662  -1.454  -3.389  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.419  -0.585  -1.798  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.321  -1.959  -2.373  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.577  -0.851  -0.486  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.125   0.535   1.208  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.260   2.089  -0.693  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.185   2.735   0.937  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.732   2.921  -0.024  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   52                                                  
CONECT    3    2    4   57                                                  
CONECT    4    3    5   42   58                                             
CONECT    5    4    6   59                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   60   61   62                                             
CONECT    8    6    9   63   64                                             
CONECT    9    8   10   65   66                                             
CONECT   10    9   11   67   68                                             
CONECT   11   10   12   69   70                                             
CONECT   12   11   13   39   71                                             
CONECT   13   12   14   72                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   73                                                  
CONECT   16   15   17   74                                                  
CONECT   17   16   18   75                                                  
CONECT   18   17   19   76                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   77                                                  
CONECT   23   22   24   25   78                                             
CONECT   24   23   79   80   81                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   82                                                  
CONECT   28   27   29   83                                                  
CONECT   29   28   30   84                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   85                                                  
CONECT   32   31   33   86                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   87                                                  
CONECT   35   34   36   88                                                  
CONECT   36   35   37   89                                                  
CONECT   37   36   38   90                                                  
CONECT   38   37   30   33                                                  
CONECT   39   12   40   91   92                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43    4   51                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   93                                                  
CONECT   46   45   47   51   94                                             
CONECT   47   46   48   95   96                                             
CONECT   48   47   49   50   97                                             
CONECT   49   48   98   99  100                                             
CONECT   50   48  101  102  103                                             
CONECT   51   46   52   42  104                                             
CONECT   52   51   53    2  105                                             
CONECT   53   52  106  107  108                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   49                                                            
CONECT   99   49                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   50                                                            
CONECT  103   50                                                            
CONECT  104   51                                                            
CONECT  105   52                                                            
CONECT  106   53                                                            
CONECT  107   53                                                            
CONECT  108   53                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  226    0
END

RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -3.8237    2.4713    2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    1.1289    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.0576    2.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -1.2166    1.6531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7643   -2.4169    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -2.9389    2.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -4.2347    3.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -2.3180    2.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -3.3969    2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -3.7803    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -3.7677    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -2.8982   -1.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0616   -1.7450   -1.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196   -0.9472   -2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -1.4358   -3.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.7641   -4.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    0.4571   -4.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.9653   -3.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445    0.2819   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    0.8438   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[(2-{[(3S,4S,6as,15ar,15BR)-1-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6ah,9H,10H,11H,12H,13H,14H,15H,15BH-cycloundeca[e]isoindol-13-yl]amino}phenyl)(hydroxy)methylidene]amino}-N-[(e)-2-(1H-indol-3-yl)ethenyl]propanimidate	Generator

Chemical Formula

C₄₄H₅₅N₅O₄

Average Mass

717.9550 Da

Monoisotopic Mass

717.42541 Da

IUPAC Name

(2R)-2-[(2-{[(3S,4S,13S,15aS,15bR)-4,5,8-trimethyl-3-(2-methylpropyl)-1,15-dioxo-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)formamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]propanamide

Traditional Name

(2R)-2-[(2-{[(3S,4S,13S,15aS,15bR)-4,5,8-trimethyl-3-(2-methylpropyl)-1,15-dioxo-2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)formamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]propanamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@]23[C@H]1[C@H](C)C(C)=C[C@@H]2\C=C(C)/CCCCC(CC3=O)NC1=CC=CC=C1C(=O)N[C@H](C)C(=O)N\C=C\C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C44H55N5O4/c1-26(2)21-38-40-29(5)28(4)23-32-22-27(3)13-7-8-14-33(24-39(50)44(32,40)43(53)49-38)48-37-18-12-10-16-35(37)42(52)47-30(6)41(51)45-20-19-31-25-46-36-17-11-9-15-34(31)36/h9-12,15-20,22-23,25-26,29-30,32-33,38,40,46,48H,7-8,13-14,21,24H2,1-6H3,(H,45,51)(H,47,52)(H,49,53)/b20-19+,27-22-/t29-,30-,32+,33?,38+,40+,44-/m1/s1

InChI Key

PCJFHYLIYGCNOL-PTWPLCFUSA-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 niveus	NPAtlas	15712664

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.41	ALOGPS
logP	7.43	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.74	ChemAxon
pKa (Strongest Basic)	2.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.19 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	213.62 m³·mol⁻¹	ChemAxon
Polarizability	81.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019294

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00026616

Chemspider ID

78441522

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101363438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aspochalamin D (NP0005687)

MOL for NP0005687 (Aspochalamin D)

3D MOL for NP0005687 (Aspochalamin D)

3D SDF for NP0005687 (Aspochalamin D)

3D-SDF for NP0005687 (Aspochalamin D)

PDB for NP0005687 (Aspochalamin D)

3D PDB for NP0005687 (Aspochalamin D)

SMILES for NP0005687 (Aspochalamin D)

INCHI for NP0005687 (Aspochalamin D)

Structure for NP0005687 (Aspochalamin D)

3D Structure for NP0005687 (Aspochalamin D)