Np mrd loader

Showing NP-Card for Dolastatin 16 (NP0003977)

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Record Information
Version2.0
Created at2020-12-09 01:30:27 UTC
Updated at2021-07-15 16:47:54 UTC
NP-MRD IDNP0003977
Secondary Accession NumbersNone
Natural Product Identification
Common NameDolastatin 16
Provided ByNPAtlasNPAtlas Logo
Description Dolastatin 16 is found in Lyngbya majuscula. Dolastatin 16 was first documented in 2002 (PMID: 11809058). Based on a literature review very few articles have been published on (6S,12R,15R,18S,24S,31S)-5,30-dihydroxy-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-12,15,28-tris(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 (PMID: 29019684) (PMID: 29863061) (PMID: 28074955) (PMID: 25689568).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003977 (Dolastatin 16)


  Mrv1652307012117493D          

133137  0  0  0  0            999 V2000
    2.9160    5.5856   -2.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    5.3693   -1.3899 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9084    5.7295   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    4.0311   -0.9649 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0855    2.9665   -1.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.2558   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    2.1858   -0.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.6092    0.8525 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7571    2.4558    2.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2442    2.3893    2.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5587    1.0015    1.6438 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2823    0.4505    1.2339 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.8915    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -1.5587    2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -1.6089   -0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4678   -1.8894   -0.9321 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4706   -2.9428    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0989   -3.1111   -2.7506 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for NP0003977 (Dolastatin 16)

     RDKit          3D

133137  0  0  0  0  0  0  0  0999 V2000
    2.9160    5.5856   -2.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    5.3693   -1.3899 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5587    1.0015    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003977 (Dolastatin 16)


  Mrv1652307012117493D          

133137  0  0  0  0            999 V2000
    2.9160    5.5856   -2.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    5.3693   -1.3899 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9084    5.7295   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    4.0311   -0.9649 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8981    2.2558   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    2.1858   -0.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.6092    0.8525 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7571    2.4558    2.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2442    2.3893    2.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5587    1.0015    1.6438 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8381   -1.5587    2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1703   -3.5564   -0.3979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5802   -4.1077   -1.7164 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0989   -3.1111   -2.7506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2145   -1.8967   -1.9145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8174   -2.5618   -0.7366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -2.2411   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -0.9602    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -2.9104    0.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6268   -4.2409   -0.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8869   -5.4475    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -4.2196   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4918   -1.5970    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317   -0.8856    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7360   -1.2474    1.2308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7523   -0.6194    2.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0238   -0.2719    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0745   -1.5549    3.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -0.5389    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879    0.7187   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    1.0781   -1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    1.8441    0.1462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8725    3.0275    0.3641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0820    3.5780   -1.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0011    2.9513   -1.9001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0979    2.3053   -0.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    2.1010   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    1.7053   -2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    2.3344    0.1701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0185    3.7323    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    1.9538   -0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    2.3116   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    1.4159   -1.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    3.7235   -1.3293 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3726    4.1184   -2.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    6.5014   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    5.8478   -2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    4.7686   -3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    6.1862   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    6.7126   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    5.6845    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    4.9769   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    4.1002    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    2.7372   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    1.3975    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    3.4323    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    1.8626    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511    2.5838    3.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    3.1339    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    0.4529    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    1.0297    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -0.8590   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -0.9198   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -2.2959   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472   -2.2868   -3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -3.6570   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823   -2.7603   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -3.7698   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -0.9655   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2978   -0.4826    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0798   -1.6252    3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981   -3.1814    3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633   -3.6529    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -3.5858    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4782    5.2091   -2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003977

> <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])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H70N6O10/c1-26(2)36-30(8)46(60)62-31(9)42(56)53-24-16-21-35(53)47(61)63-39(28(5)6)45(59)50(10)38(27(3)4)44(58)52-23-15-20-34(52)41(55)49-37(29(7)25-32-17-12-11-13-18-32)43(57)51-22-14-19-33(51)40(54)48-36/h11-13,17-18,26-31,33-39H,14-16,19-25H2,1-10H3,(H,48,54)(H,49,55)/t29-,30-,31+,33+,34+,35+,36+,37-,38-,39-/m1/s1

> <INCHI_KEY>
JXOFEBNJOOEXJY-NLKHYCKVSA-N

> <FORMULA>
C47H70N6O10

> <MOLECULAR_WEIGHT>
879.109

> <EXACT_MASS>
878.515342478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.54417307325335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,12R,15R,18S,24S,27R,28S,31S)-13,24,27-trimethyl-3-[(2R)-1-phenylpropan-2-yl]-12,15,28-tris(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>
3.63

> <JCHEM_LOGP>
3.964005348

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.004758990858825

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.401352073668964

> <JCHEM_PKA_STRONGEST_BASIC>
-2.360037771039092

> <JCHEM_POLAR_SURFACE_AREA>
192.03999999999996

> <JCHEM_REFRACTIVITY>
232.32080000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,12R,15R,18S,24S,27R,28S,31S)-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2R)-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

$$$$
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3D-SDF for NP0003977 (Dolastatin 16)

     RDKit          3D

133137  0  0  0  0  0  0  0  0999 V2000
    2.9160    5.5856   -2.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    5.3693   -1.3899 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0855    2.9665   -1.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.2558   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    2.1858   -0.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.6092    0.8525 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7571    2.4558    2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    2.3893    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587    1.0015    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.4505    1.2339 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.8915    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -1.5587    2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003977 (Dolastatin 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       2.916   5.586  -2.827  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.634   5.369  -1.390  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.908   5.729  -0.607  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.158   4.031  -0.965  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.086   2.966  -1.298  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.898   2.256  -0.388  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.138   2.186  -0.713  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.481   1.609   0.853  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.757   2.456   2.108  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.244   2.389   2.172  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.559   1.002   1.644  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.282   0.451   1.234  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.831  -0.892   1.209  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.838  -1.559   2.312  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.334  -1.609  -0.007  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.468  -1.889  -0.932  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.860  -2.577  -2.219  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.630  -2.676  -0.529  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.530  -2.352   0.526  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.582  -1.456   0.342  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.499  -1.177   1.324  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.385  -1.802   2.541  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.353  -2.710   2.787  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.471  -2.943   1.762  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.586  -2.795   0.381  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.251  -3.110   0.505  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.756  -3.007   1.722  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.170  -3.556  -0.398  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.580  -4.108  -1.716  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.099  -3.111  -2.751  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.215  -1.897  -1.915  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.817  -2.562  -0.737  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.028  -2.241  -0.140  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.054  -0.960   0.197  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.260  -2.910   0.213  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.627  -4.241  -0.237  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.887  -5.447   0.039  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.883  -4.220  -1.764  0.00  0.00           C+0
HETATM   39  N   UNK     0      -3.594  -2.632   1.621  0.00  0.00           N+0
HETATM   40  C   UNK     0      -2.956  -3.460   2.634  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.492  -1.597   1.967  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.232  -0.886   3.003  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.736  -1.247   1.231  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.752  -0.619   2.187  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.024  -0.272   1.453  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.074  -1.555   3.314  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.524  -0.539   0.067  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.788   0.719  -0.346  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.716   1.078  -1.150  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.949   1.844   0.146  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.872   3.027   0.364  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.082   3.578  -1.034  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.001   2.951  -1.900  0.00  0.00           C+0
HETATM   54  N   UNK     0      -4.098   2.305  -0.969  0.00  0.00           N+0
HETATM   55  C   UNK     0      -2.708   2.101  -1.022  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.132   1.705  -2.096  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.825   2.334   0.170  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.018   3.732   0.687  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.515   1.954  -0.057  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.378   2.312  -1.019  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.942   1.416  -1.693  0.00  0.00           O+0
HETATM   62  C   UNK     0       0.736   3.724  -1.329  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.373   4.118  -2.718  0.00  0.00           C+0
HETATM   64  H   UNK     0       2.406   6.501  -3.254  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.016   5.848  -2.997  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.732   4.769  -3.515  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.911   6.186  -1.080  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.313   6.713  -0.920  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.657   5.684   0.473  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.706   4.977  -0.782  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.103   4.100   0.191  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.126   2.737  -2.339  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.388   1.397   0.827  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.308   3.432   2.103  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.285   1.863   2.939  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.651   2.584   3.167  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.654   3.134   1.442  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.014   0.453   2.501  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.331   1.030   0.865  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.704  -0.859  -0.553  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.855  -0.920  -1.373  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.804  -2.296  -2.243  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.447  -2.287  -3.095  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.927  -3.657  -1.979  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.282  -2.760  -1.483  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.266  -3.770  -0.473  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.667  -0.966  -0.619  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.298  -0.483   1.157  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.080  -1.625   3.360  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.298  -3.181   3.759  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.663  -3.653   1.958  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.286  -3.586   0.653  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.339  -4.438   0.129  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.017  -5.048  -1.915  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.657  -4.345  -1.790  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.854  -3.425  -3.224  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.858  -2.834  -3.492  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.716  -1.455  -1.519  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.831  -1.163  -2.406  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.081  -2.292  -0.327  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.691  -4.408   0.153  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.569  -6.332   0.047  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.305  -5.500   0.972  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.168  -5.675  -0.804  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.358  -5.223  -1.960  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.631  -3.459  -1.998  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.926  -4.153  -2.277  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.893  -3.562   2.346  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.499  -4.403   2.739  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.956  -2.962   3.624  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.265  -2.204   0.907  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.345   0.304   2.645  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.864  -0.815   1.966  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.002  -0.739   0.435  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.168   0.807   1.442  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.535  -1.326   4.256  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.966  -2.592   2.994  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.163  -1.397   3.571  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.341   1.597   1.014  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.873   2.673   0.711  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.508   3.762   1.081  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.084   3.353  -1.448  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.996   4.681  -0.987  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.567   3.781  -2.475  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.401   2.244  -2.654  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.233   1.647   0.970  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.212   4.000   1.369  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.957   3.720   1.320  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.231   4.470  -0.116  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.080   4.372  -0.659  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.758   3.967  -2.787  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.765   3.485  -3.522  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.478   5.209  -2.874  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3    4   67                                             
CONECT    3    2   68   69   70                                             
CONECT    4    2    5   62   71                                             
CONECT    5    4    6   72                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   73                                             
CONECT    9    8   10   74   75                                             
CONECT   10    9   11   76   77                                             
CONECT   11   10   12   78   79                                             
CONECT   12   11   13    8                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25   80                                             
CONECT   16   15   17   18   81                                             
CONECT   17   16   82   83   84                                             
CONECT   18   16   19   85   86                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   87                                                  
CONECT   21   20   22   88                                                  
CONECT   22   21   23   89                                                  
CONECT   23   22   24   90                                                  
CONECT   24   23   19   91                                                  
CONECT   25   15   26   92                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   93                                             
CONECT   29   28   30   94   95                                             
CONECT   30   29   31   96   97                                             
CONECT   31   30   32   98   99                                             
CONECT   32   31   33   28                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39  100                                             
CONECT   36   35   37   38  101                                             
CONECT   37   36  102  103  104                                             
CONECT   38   36  105  106  107                                             
CONECT   39   35   40   41                                                  
CONECT   40   39  108  109  110                                             
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47  111                                             
CONECT   44   43   45   46  112                                             
CONECT   45   44  113  114  115                                             
CONECT   46   44  116  117  118                                             
CONECT   47   43   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   54  119                                             
CONECT   51   50   52  120  121                                             
CONECT   52   51   53  122  123                                             
CONECT   53   52   54  124  125                                             
CONECT   54   53   55   50                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59  126                                             
CONECT   58   57  127  128  129                                             
CONECT   59   57   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63    4  130                                             
CONECT   63   62  131  132  133                                             
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   18                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   25                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   40                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   45                                                            
CONECT  114   45                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   46                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   58                                                            
CONECT  130   62                                                            
CONECT  131   63                                                            
CONECT  132   63                                                            
CONECT  133   63                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  274    0
END
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3D PDB for NP0003977 (Dolastatin 16)

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SMILES for NP0003977 (Dolastatin 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])[H])C([H])([H])C([H])([H])C2([H])[H]
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INCHI for NP0003977 (Dolastatin 16)
InChI=1S/C47H70N6O10/c1-26(2)36-30(8)46(60)62-31(9)42(56)53-24-16-21-35(53)47(61)63-39(28(5)6)45(59)50(10)38(27(3)4)44(58)52-23-15-20-34(52)41(55)49-37(29(7)25-32-17-12-11-13-18-32)43(57)51-22-14-19-33(51)40(54)48-36/h11-13,17-18,26-31,33-39H,14-16,19-25H2,1-10H3,(H,48,54)(H,49,55)/t29-,30-,31+,33+,34+,35+,36+,37-,38-,39-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC47H70N6O10
Average Mass879.1090 Da
Monoisotopic Mass878.51534 Da
IUPAC Name(3R,6S,12R,15R,18S,24S,27R,28S,31S)-13,24,27-trimethyl-3-[(2R)-1-phenylpropan-2-yl]-12,15,28-tris(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(3R,6S,12R,15R,18S,24S,27R,28S,31S)-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2R)-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)C1NC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)C1C)C(C)C)C(C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C47H70N6O10/c1-26(2)36-30(8)46(60)62-31(9)42(56)53-24-16-21-35(53)47(61)63-39(28(5)6)45(59)50(10)38(27(3)4)44(58)52-23-15-20-34(52)41(55)49-37(29(7)25-32-17-12-11-13-18-32)43(57)51-22-14-19-33(51)40(54)48-36/h11-13,17-18,26-31,33-39H,14-16,19-25H2,1-10H3,(H,48,54)(H,49,55)/t29?,30?,31-,33-,34-,35-,36?,37?,38+,39+/m0/s1
InChI KeyJXOFEBNJOOEXJY-NLKHYCKVSA-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
logP3.63ALOGPS
logP3.96ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.4ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area192.04 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity232.32 m³·mol⁻¹ChemAxon
Polarizability94.54 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002992  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID154450  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound177386  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nogle LM, Gerwick WH: Isolation of four new cyclic depsipeptides, antanapeptins A-D, and dolastatin 16 from a Madagascan collection of Lyngbya majuscula. J Nat Prod. 2002 Jan;65(1):21-4. doi: 10.1021/np010348n. [PubMed:11809058  ] 
  2. Petitbois JG, Casalme LO, Lopez JAV, Alarif WM, Abdel-Lateff A, Al-Lihaibi SS, Yoshimura E, Nogata Y, Umezawa T, Matsuda F, Okino T: Serinolamides and Lyngbyabellins from an Okeania sp. Cyanobacterium Collected from the Red Sea. J Nat Prod. 2017 Oct 27;80(10):2708-2715. doi: 10.1021/acs.jnatprod.7b00449. Epub 2017 Oct 11. [PubMed:29019684  ] 
  3. Liang TT, Zhao Q, He S, Mu FZ, Deng W, Han BN: Modeling Analysis of Potential Target of Dolastatin 16 by Computational Virtual Screening. Chem Pharm Bull (Tokyo). 2018;66(6):602-607. doi: 10.1248/cpb.c17-00966. [PubMed:29863061  ] 
  4. Casalme LO, Yamauchi A, Sato A, Petitbois JG, Nogata Y, Yoshimura E, Okino T, Umezawa T, Matsuda F: Total synthesis and biological activity of dolastatin 16. Org Biomol Chem. 2017 Feb 1;15(5):1140-1150. doi: 10.1039/c6ob02657e. [PubMed:28074955  ] 
  5. Pettit GR, Smith TH, Arce PM, Flahive EJ, Anderson CR, Chapuis JC, Xu JP, Groy TL, Belcher PE, Macdonald CB: Antineoplastic agents. 599. Total synthesis of dolastatin 16. J Nat Prod. 2015 Mar 27;78(3):476-85. doi: 10.1021/np500925y. Epub 2015 Feb 17. [PubMed:25689568  ]