Np mrd loader

Showing NP-Card for Homodolastatin 16 (NP0004628)

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Record Information
Version2.0
Created at2020-12-09 02:04:02 UTC
Updated at2021-07-15 16:49:42 UTC
NP-MRD IDNP0004628
Secondary Accession NumbersNone
Natural Product Identification
Common NameHomodolastatin 16
Provided ByNPAtlasNPAtlas Logo
Description Homodolastatin 16 is found in Lyngbya majuscula. Homodolastatin 16 was first documented in 2003 (PMID: 12762816). Based on a literature review very few articles have been published on (6S,12R,15R,18S,31S)-12-[(2R)-butan-2-yl]-5,30-dihydroxy-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-15,28-bis(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]Tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004628 (Homodolastatin 16)


  Mrv1652307012117543D          

136140  0  0  0  0            999 V2000
   -4.5604   -5.6881   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -6.1114   -0.9872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1484   -5.1787   -1.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4051   -5.1585   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -3.7482   -1.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2103   -2.9992   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -2.4044   -2.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -2.8175   -1.6755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -3.0621   -2.5382 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2794   -3.7335   -1.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8811   -3.2078   -0.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8086   -2.2462   -0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1401   -0.8338   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -0.1084   -0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -0.1496   -0.8404 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    0.0584    0.0142 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6438   -0.6267   -0.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0510   -0.1890   -1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -0.7719    0.3562 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5050   -1.5527    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -0.9734    2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -1.7009    3.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -3.0686    3.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -3.6799    2.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   -2.9208    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    1.3885    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.5624    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    2.5276    0.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    3.0743    0.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5152    3.0928   -0.3496 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5503    3.4121   -1.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2514    3.6023   -0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0701    3.6893   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    2.8606   -2.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1368    4.9715   -0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2778    4.3066    0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8551    2.5466    0.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2360    1.3052   -0.6721 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2438   -0.6697    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3708    0.4688   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64134  1  0  0  0  0
 64135  1  0  0  0  0
 64136  1  0  0  0  0
M  END
Download

3D MOL for NP0004628 (Homodolastatin 16)

     RDKit          3D

136140  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0004628 (Homodolastatin 16)


  Mrv1652307012117543D          

136140  0  0  0  0            999 V2000
   -4.5604   -5.6881   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@@]3([H])N(C(=O)[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H72N6O10/c1-11-29(6)39-45(59)53-24-16-21-35(53)42(56)50-38(30(7)26-33-18-13-12-14-19-33)44(58)52-23-15-20-34(52)41(55)49-37(27(2)3)31(8)47(61)63-32(9)43(57)54-25-17-22-36(54)48(62)64-40(28(4)5)46(60)51(39)10/h12-14,18-19,27-32,34-40H,11,15-17,20-26H2,1-10H3,(H,49,55)(H,50,56)/t29-,30+,31-,32-,34+,35+,36+,37-,38+,39-,40-/m1/s1

> <INCHI_KEY>
FHDYETHRKSGXJQ-BHNJPRHWSA-N

> <FORMULA>
C48H72N6O10

> <MOLECULAR_WEIGHT>
893.136

> <EXACT_MASS>
892.530992542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.15421271630672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,12R,15R,18S,24R,27R,28R,31S)-12-[(2R)-butan-2-yl]-13,24,27-trimethyl-3-[(2S)-1-phenylpropan-2-yl]-15,28-bis(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0^{6,10}.0^{18,22}]tetratriacontan-2,5,11,14,17,23,26,30-octone

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.408574013

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.004808711062445

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.422714084579468

> <JCHEM_PKA_STRONGEST_BASIC>
-2.326496717017863

> <JCHEM_POLAR_SURFACE_AREA>
192.04

> <JCHEM_REFRACTIVITY>
236.92180000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12R,15R,18S,24R,27R,28R,31S)-12-[(2R)-butan-2-yl]-15,28-diisopropyl-13,24,27-trimethyl-3-[(2S)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0^{6,10}.0^{18,22}]tetratriacontan-2,5,11,14,17,23,26,30-octone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004628 (Homodolastatin 16)

     RDKit          3D

136140  0  0  0  0  0  0  0  0999 V2000
   -4.5604   -5.6881   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004628 (Homodolastatin 16)

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      -4.560  -5.688  -1.226  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.106  -6.111  -0.987  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.148  -5.179  -1.631  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.405  -5.159  -3.120  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.199  -3.748  -1.062  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.210  -2.999  -1.854  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.706  -2.404  -2.902  0.00  0.00           O+0
HETATM    8  N   UNK     0       0.169  -2.817  -1.676  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.344  -3.062  -2.538  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.279  -3.733  -1.557  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.881  -3.208  -0.208  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.809  -2.246  -0.472  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.140  -0.834  -0.690  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.063  -0.108  -0.751  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.332  -0.150  -0.840  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.460   0.058   0.014  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.644  -0.627  -0.600  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.051  -0.189  -1.956  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.816  -0.772   0.356  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.505  -1.553   1.562  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.074  -0.973   2.723  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.774  -1.701   3.853  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.906  -3.069   3.834  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.336  -3.680   2.685  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.637  -2.921   1.544  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.663   1.389   0.582  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.939   1.562   1.677  0.00  0.00           O+0
HETATM   28  N   UNK     0       4.412   2.528   0.291  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.667   3.074   0.914  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.515   3.093  -0.350  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.550   3.412  -1.475  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.251   3.602  -0.659  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.070   3.689  -1.466  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.101   2.861  -2.456  0.00  0.00           O+0
HETATM   35  N   UNK     0       1.909   4.483  -1.397  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.137   4.971  -0.323  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.940   5.509   0.840  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.786   6.700   0.368  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.172   6.011   2.004  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.049   4.231   0.141  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.178   5.222   0.470  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.658   3.250  -0.795  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.126   2.834  -1.685  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.919   2.897  -0.639  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.177   2.896  -1.106  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.455   3.788  -2.320  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.294   3.191  -0.174  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.278   4.307   0.411  0.00  0.00           O+0
HETATM   49  N   UNK     0      -5.385   2.373   0.142  0.00  0.00           N+0
HETATM   50  C   UNK     0      -6.855   2.547   0.130  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.236   1.305  -0.672  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.060   0.326  -0.497  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.316   0.987   0.611  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.978   0.512   0.906  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.285   1.336   1.618  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.464  -0.674   0.495  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.846  -1.984   0.791  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.802  -2.118   1.957  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.282  -1.605   3.252  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.034  -3.625   2.133  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.629  -2.727   1.145  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.052  -2.447   2.254  0.00  0.00           O+0
HETATM   63  N   UNK     0      -2.019  -3.758   0.346  0.00  0.00           N+0
HETATM   64  C   UNK     0      -1.253  -4.744   1.107  0.00  0.00           C+0
HETATM   65  H   UNK     0      -4.736  -4.763  -0.676  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.228  -6.494  -0.848  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.771  -5.608  -2.312  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.023  -6.248   0.096  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.022  -7.089  -1.541  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.077  -5.520  -1.528  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.146  -4.396  -3.421  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.782  -6.161  -3.422  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.441  -5.037  -3.697  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.224  -3.401  -1.361  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.159  -3.682  -3.401  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.752  -2.097  -2.905  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.099  -4.846  -1.657  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.326  -3.585  -1.828  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.423  -4.104   0.321  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.700  -2.920   0.457  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.105  -2.291   0.405  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.463   0.337  -1.798  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.244  -0.670   0.906  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.303  -1.709  -0.747  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.310  -1.058  -2.635  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.030   0.342  -1.853  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.371   0.469  -2.490  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.089   0.246   0.700  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.650  -1.258  -0.197  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.955   0.098   2.805  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.433  -1.250   4.774  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.675  -3.683   4.718  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.446  -4.758   2.652  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.969  -3.450   0.672  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.057   2.535   1.738  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.439   4.131   1.181  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.969   2.107  -0.564  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.314   3.862  -0.283  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.389   2.609  -2.187  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.813   4.381  -1.966  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.516   4.599  -0.166  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.555   4.760  -2.383  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.686   5.968  -0.724  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.581   4.683   1.210  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.009   6.478  -0.710  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.741   6.768   0.890  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.179   7.604   0.386  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.909   6.017   2.874  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.368   5.364   2.379  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.903   7.099   1.952  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.229   3.649   1.050  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.784   6.273   0.504  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.891   5.277  -0.406  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.775   4.927   1.328  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.364   1.851  -1.532  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.527   3.903  -2.921  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.251   3.368  -2.968  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.771   4.795  -2.007  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.219   2.365   1.175  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.194   3.474  -0.298  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.139   0.836  -0.246  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.400   1.533  -1.744  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.455   0.365  -1.422  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.454  -0.674  -0.284  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.982   0.958   1.513  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.392  -2.399  -0.078  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.788  -1.684   1.778  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.482  -0.874   3.215  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.909  -2.438   3.918  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.107  -1.134   3.864  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.999  -3.915   3.207  0.00  0.00           H+0
HETATM  132  H   UNK     0      -4.270  -4.221   1.613  0.00  0.00           H+0
HETATM  133  H   UNK     0      -6.019  -3.926   1.731  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.791  -5.521   0.517  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.898  -5.251   1.885  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.469  -4.247   1.721  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   68   69                                             
CONECT    3    2    4    5   70                                             
CONECT    4    3   71   72   73                                             
CONECT    5    3    6   63   74                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   75   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   79   80                                             
CONECT   12   11   13    8   81                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   82                                                  
CONECT   16   15   17   26   83                                             
CONECT   17   16   18   19   84                                             
CONECT   18   17   85   86   87                                             
CONECT   19   17   20   88   89                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22   90                                                  
CONECT   22   21   23   91                                                  
CONECT   23   22   24   92                                                  
CONECT   24   23   25   93                                                  
CONECT   25   24   20   94                                                  
CONECT   26   16   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30   95   96                                             
CONECT   30   29   31   97   98                                             
CONECT   31   30   32   99  100                                             
CONECT   32   31   33   28  101                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  102                                                  
CONECT   36   35   37   40  103                                             
CONECT   37   36   38   39  104                                             
CONECT   38   37  105  106  107                                             
CONECT   39   37  108  109  110                                             
CONECT   40   36   41   42  111                                             
CONECT   41   40  112  113  114                                             
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47  115                                             
CONECT   46   45  116  117  118                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51  119  120                                             
CONECT   51   50   52  121  122                                             
CONECT   52   51   53  123  124                                             
CONECT   53   52   54   49  125                                             
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   61  126                                             
CONECT   58   57   59   60  127                                             
CONECT   59   58  128  129  130                                             
CONECT   60   58  131  132  133                                             
CONECT   61   57   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64    5                                                  
CONECT   64   63  134  135  136                                             
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   18                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   19                                                            
CONECT   90   21                                                            
CONECT   91   22                                                            
CONECT   92   23                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   41                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   46                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   59                                                            
CONECT  130   59                                                            
CONECT  131   60                                                            
CONECT  132   60                                                            
CONECT  133   60                                                            
CONECT  134   64                                                            
CONECT  135   64                                                            
CONECT  136   64                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  280    0
END
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3D PDB for NP0004628 (Homodolastatin 16)

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SMILES for NP0004628 (Homodolastatin 16)
[H]N1C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@@]3([H])N(C(=O)[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]
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INCHI for NP0004628 (Homodolastatin 16)
InChI=1S/C48H72N6O10/c1-11-29(6)39-45(59)53-24-16-21-35(53)42(56)50-38(30(7)26-33-18-13-12-14-19-33)44(58)52-23-15-20-34(52)41(55)49-37(27(2)3)31(8)47(61)63-32(9)43(57)54-25-17-22-36(54)48(62)64-40(28(4)5)46(60)51(39)10/h12-14,18-19,27-32,34-40H,11,15-17,20-26H2,1-10H3,(H,49,55)(H,50,56)/t29-,30+,31-,32-,34+,35+,36+,37-,38+,39-,40-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC48H72N6O10
Average Mass893.1360 Da
Monoisotopic Mass892.53099 Da
IUPAC Name(3S,6S,12R,15R,18S,24R,27R,28R,31S)-12-[(2R)-butan-2-yl]-13,24,27-trimethyl-3-[(2S)-1-phenylpropan-2-yl]-15,28-bis(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0^{6,10}.0^{18,22}]tetratriacontan-2,5,11,14,17,23,26,30-octone
Traditional Name(3S,6S,12R,15R,18S,24R,27R,28R,31S)-12-[(2R)-butan-2-yl]-15,28-diisopropyl-13,24,27-trimethyl-3-[(2S)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0^{6,10}.0^{18,22}]tetratriacontan-2,5,11,14,17,23,26,30-octone
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)[C@H]1N(C)C(=O)[C@H](OC(=O)[C@@H]2CCCN2C(=O)C(C)OC(=O)C(C)C(NC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)[C@@H]2CCCN2C1=O)C(C)CC1=CC=CC=C1)C(C)C)C(C)C
InChI Identifier
InChI=1S/C48H72N6O10/c1-11-29(6)39-45(59)53-24-16-21-35(53)42(56)50-38(30(7)26-33-18-13-12-14-19-33)44(58)52-23-15-20-34(52)41(55)49-37(27(2)3)31(8)47(61)63-32(9)43(57)54-25-17-22-36(54)48(62)64-40(28(4)5)46(60)51(39)10/h12-14,18-19,27-32,34-40H,11,15-17,20-26H2,1-10H3,(H,49,55)(H,50,56)/t29-,30?,31?,32?,34+,35+,36+,37?,38?,39-,40-/m1/s1
InChI KeyFHDYETHRKSGXJQ-BHNJPRHWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lyngbya majusculaNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.95ALOGPS
logP4.41ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.42ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area192.04 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity236.92 m³·mol⁻¹ChemAxon
Polarizability96.15 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA014968  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10258245  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21629651  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Davies-Coleman MT, Dzeha TM, Gray CA, Hess S, Pannell LK, Hendricks DT, Arendse CE: Isolation of homodolastatin 16, a new cyclic depsipeptide from a Kenyan collection of Lyngbya majuscula. J Nat Prod. 2003 May;66(5):712-5. doi: 10.1021/np030014t. [PubMed:12762816  ]