NP-MRD: Showing NP-Card for 3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid (NP0293858)

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Record Information

Version

2.0

Created at

2022-09-10 02:06:20 UTC

Updated at

2024-09-12 20:42:54 UTC

NP-MRD ID

NP0293858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid

Description

3-{[(10E,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid is found in Streptomyces olivaceus. Based on a literature review very few articles have been published on 3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid.

Structure

MOL SDF PDB SMILES InChI

NP0293858
  Mrv2104 05272323153D          

164165  0  0  0  0            999 V2000
    2.8329   -4.4868   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -4.3796   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -3.2512   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -1.9693   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -1.7512   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   -0.3781   -2.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2833    0.4747   -3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    0.3448   -0.6501 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5703   -1.4136    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009   -0.5606   -0.1850 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3077    0.6146   -0.7459 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6418    0.1730   -1.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.5818    5.0059    1.9286 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.4518   -1.2980    0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   -2.0184   -1.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4478   -3.5162   -0.7247 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.0172   -8.0253    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8832   -3.4790   -0.6332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6031   -4.1677   -0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6674   -4.3688    1.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -5.4962   -0.8414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3671   -6.4545   -0.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0557   -5.9170    0.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.2198   -0.2941   -1.9631 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2630    0.5928    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1773   -1.6089    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

NP0293858
  Mrv2104 05272323153D          

164165  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0293858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(/[H])\C(\[H])=C([H])/C(=O)O[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])[C@@]([H])(\C([H])=C(/[H])\C(\[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C54H90N2O18/c1-32-16-12-13-20-49(67)73-51(35(4)17-11-9-7-8-10-14-23-56-53(55)70)36(5)19-15-18-33(2)43(60)26-39(58)24-38(57)25-40(72-50(68)30-48(65)66)27-41-28-46(63)52(69)54(71,74-41)31-47(64)34(3)21-22-42(59)37(6)45(62)29-44(32)61/h7-8,12-13,15-16,18-20,32,34-47,51-52,57-64,69,71H,9-11,14,17,21-31H2,1-6H3,(H,65,66)(H3,55,56,70)/b8-7+,16-12+,19-15+,20-13-,33-18+/t32-,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45+,46+,47-,51-,52+,54+/s2

> <INCHI_KEY>
LLKMUSZUPKLZDW-RDUAXOFQNA-N

> <FORMULA>
C54H90N2O18

> <MOLECULAR_WEIGHT>
1055.31

> <EXACT_MASS>
1054.618864066

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
116.25067865343468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,3S,5S,7R,9S,10E,12E,14R,15R,18Z,20E,22R,23R,25S,26S,27R,30R,31R,33S,34S,35S)-15-[(2S,6E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_LOGP>
1.9623246810000023

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.947528298151576

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.599391595870916

> <JCHEM_PKA_STRONGEST_BASIC>
-2.877437464918721

> <JCHEM_POLAR_SURFACE_AREA>
356.55

> <JCHEM_REFRACTIVITY>
279.89450000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3S,5S,7R,9S,10E,12E,14R,15R,18Z,20E,22R,23R,25S,26S,27R,30R,31R,33S,34S,35S)-15-[(2S,6E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0293858                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       2.833  -4.487  -0.109  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.693  -4.380  -1.087  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.385  -3.251  -1.757  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.051  -1.969  -1.697  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.348  -1.751  -1.968  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.992  -0.378  -2.028  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.283   0.475  -3.097  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.073   0.345  -0.650  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.109  -0.197   0.375  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.570  -1.414   1.132  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.501  -0.561  -0.185  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.308   0.615  -0.746  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.642   0.173  -1.369  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.504  -0.621  -0.424  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.816  -1.913  -0.625  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.597  -2.832   0.279  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.270  -2.234   1.516  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.510  -1.408   1.170  0.00  0.00           C+0
HETATM   19  N   UNK     0      13.144  -0.856   2.351  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.903  -1.641   3.170  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.347  -0.958   4.256  0.00  0.00           N+0
HETATM   22  O   UNK     0      14.186  -2.815   2.989  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.392   1.744  -0.872  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.420   2.643  -0.567  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.338   2.409  -0.058  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.897   3.974  -0.992  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.116   4.983  -1.406  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.677   4.963  -1.563  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.976   6.042  -1.944  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.527   6.121  -2.166  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.182   4.791  -2.556  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.276   6.807  -0.987  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.733   8.113  -0.770  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.275   6.021   0.331  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.858   6.753   1.553  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.731   5.873   2.680  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.333   7.226   1.497  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.470   8.580   0.783  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.343   6.176   0.955  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.602   6.813   0.714  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.582   5.006   1.929  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.660   4.021   1.439  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.191   3.078   2.549  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.997   3.880   3.589  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.067   1.952   1.938  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.817   1.282   2.966  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.267   0.852   1.226  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.137  -0.042   0.304  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.415  -0.312   0.882  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.452  -1.298   0.199  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.611  -2.018  -1.023  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.448  -3.516  -0.725  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.191  -3.900   0.069  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.201  -5.337   0.219  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.622  -5.831   1.414  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.140  -5.166   2.306  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.310  -7.285   1.573  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.017  -8.025   0.309  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.929  -8.468  -0.032  0.00  0.00           O+0
HETATM   60  O   UNK     0      -6.104  -8.211  -0.465  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.883  -3.479  -0.633  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.603  -4.168  -0.115  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.667  -4.369   1.290  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.342  -5.496  -0.841  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.367  -6.455  -0.147  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.329  -7.665  -0.906  0.00  0.00           O+0
HETATM   67  C   UNK     0       0.056  -5.917   0.057  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.830  -5.620  -1.239  0.00  0.00           C+0
HETATM   69  O   UNK     0       1.697  -6.707  -1.558  0.00  0.00           O+0
HETATM   70  C   UNK     0      -7.964  -1.778  -1.704  0.00  0.00           C+0
HETATM   71  C   UNK     0      -8.220  -0.294  -1.963  0.00  0.00           C+0
HETATM   72  O   UNK     0      -7.944   0.024  -3.340  0.00  0.00           O+0
HETATM   73  C   UNK     0      -7.364   0.623  -1.075  0.00  0.00           C+0
HETATM   74  O   UNK     0      -6.122   0.913  -1.745  0.00  0.00           O+0
HETATM   75  H   UNK     0       3.792  -4.542  -0.635  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.752  -5.379   0.519  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.830  -3.635   0.575  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.501  -3.243  -2.397  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.391  -1.127  -1.495  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.994  -2.592  -2.215  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.006  -0.513  -2.416  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.287   0.791  -2.771  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.864   1.374  -3.328  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.174  -0.081  -4.037  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.086   0.274  -0.177  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.263   0.593   1.125  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.613  -2.309   0.510  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.541  -1.259   1.466  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.177  -1.609   2.023  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.076  -1.009   0.635  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.409  -1.346  -0.944  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.496   1.340   0.054  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.739   1.135  -1.523  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.434  -0.405  -2.278  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.199   1.062  -1.687  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.833  -0.099   0.469  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.441  -2.401  -1.525  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.899  -3.610   0.617  0.00  0.00           H+0
HETATM   99  H   UNK     0      11.353  -3.344  -0.328  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.558  -1.634   2.097  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.567  -3.063   2.173  0.00  0.00           H+0
HETATM  102  H   UNK     0      12.258  -0.559   0.527  0.00  0.00           H+0
HETATM  103  H   UNK     0      13.242  -2.029   0.641  0.00  0.00           H+0
HETATM  104  H   UNK     0      12.658  -0.113   2.829  0.00  0.00           H+0
HETATM  105  H   UNK     0      14.661  -0.016   4.070  0.00  0.00           H+0
HETATM  106  H   UNK     0      15.008  -1.504   4.798  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.974   4.108  -0.962  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.612   5.913  -1.683  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.157   4.029  -1.365  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.504   6.975  -2.142  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.643   6.782  -3.038  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.140   4.050  -1.753  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.237   4.943  -2.810  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.693   4.359  -3.436  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.312   6.948  -1.311  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.184   8.004  -0.464  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.239   5.763   0.589  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.783   5.057   0.206  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.224   7.615   1.787  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.784   5.680   2.800  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.633   7.434   2.536  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.426   9.054   1.034  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.685   9.274   1.101  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.434   8.488  -0.304  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.010   5.786  -0.013  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.912   7.183   1.561  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.657   4.443   2.092  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.875   5.431   2.893  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.513   4.563   1.014  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.229   3.441   0.616  0.00  0.00           H+0
HETATM  131  H   UNK     0      -5.343   2.616   3.072  0.00  0.00           H+0
HETATM  132  H   UNK     0      -7.396   3.235   4.378  0.00  0.00           H+0
HETATM  133  H   UNK     0      -6.379   4.627   4.095  0.00  0.00           H+0
HETATM  134  H   UNK     0      -7.840   4.399   3.117  0.00  0.00           H+0
HETATM  135  H   UNK     0      -7.798   2.400   1.255  0.00  0.00           H+0
HETATM  136  H   UNK     0      -7.206   1.094   3.703  0.00  0.00           H+0
HETATM  137  H   UNK     0      -5.810   0.212   1.993  0.00  0.00           H+0
HETATM  138  H   UNK     0      -5.426   1.258   0.655  0.00  0.00           H+0
HETATM  139  H   UNK     0      -8.342  -0.127   1.840  0.00  0.00           H+0
HETATM  140  H   UNK     0      -5.809  -1.704  -1.701  0.00  0.00           H+0
HETATM  141  H   UNK     0      -7.315  -3.863  -0.144  0.00  0.00           H+0
HETATM  142  H   UNK     0      -6.477  -4.089  -1.662  0.00  0.00           H+0
HETATM  143  H   UNK     0      -5.210  -3.415   1.054  0.00  0.00           H+0
HETATM  144  H   UNK     0      -4.433  -7.371   2.225  0.00  0.00           H+0
HETATM  145  H   UNK     0      -6.150  -7.783   2.071  0.00  0.00           H+0
HETATM  146  H   UNK     0      -5.770  -8.711  -1.242  0.00  0.00           H+0
HETATM  147  H   UNK     0      -3.767  -2.396  -0.493  0.00  0.00           H+0
HETATM  148  H   UNK     0      -3.962  -3.640  -1.716  0.00  0.00           H+0
HETATM  149  H   UNK     0      -1.750  -3.507  -0.311  0.00  0.00           H+0
HETATM  150  H   UNK     0      -2.788  -3.498   1.712  0.00  0.00           H+0
HETATM  151  H   UNK     0      -3.281  -6.042  -0.982  0.00  0.00           H+0
HETATM  152  H   UNK     0      -2.019  -5.288  -1.869  0.00  0.00           H+0
HETATM  153  H   UNK     0      -1.762  -6.721   0.842  0.00  0.00           H+0
HETATM  154  H   UNK     0      -2.158  -8.147  -0.693  0.00  0.00           H+0
HETATM  155  H   UNK     0       0.613  -6.667   0.634  0.00  0.00           H+0
HETATM  156  H   UNK     0      -0.013  -5.018   0.682  0.00  0.00           H+0
HETATM  157  H   UNK     0       0.145  -5.504  -2.085  0.00  0.00           H+0
HETATM  158  H   UNK     0       2.081  -6.509  -2.428  0.00  0.00           H+0
HETATM  159  H   UNK     0      -8.030  -2.356  -2.633  0.00  0.00           H+0
HETATM  160  H   UNK     0      -8.755  -2.145  -1.038  0.00  0.00           H+0
HETATM  161  H   UNK     0      -9.284  -0.087  -1.793  0.00  0.00           H+0
HETATM  162  H   UNK     0      -8.590  -0.469  -3.878  0.00  0.00           H+0
HETATM  163  H   UNK     0      -7.886   1.581  -0.968  0.00  0.00           H+0
HETATM  164  H   UNK     0      -6.363   0.913  -2.697  0.00  0.00           H+0
CONECT    1    2   75   76   77                                             
CONECT    2    1    3   68                                                  
CONECT    3    2    4   78                                                  
CONECT    4    3    5   79                                                  
CONECT    5    4    6   80                                                  
CONECT    6    5    7    8   81                                             
CONECT    7    6   82   83   84                                             
CONECT    8    6    9   23   85                                             
CONECT    9    8   10   11   86                                             
CONECT   10    9   87   88   89                                             
CONECT   11    9   12   90   91                                             
CONECT   12   11   13   92   93                                             
CONECT   13   12   14   94   95                                             
CONECT   14   13   15   96                                                  
CONECT   15   14   16   97                                                  
CONECT   16   15   17   98   99                                             
CONECT   17   16   18  100  101                                             
CONECT   18   17   19  102  103                                             
CONECT   19   18   20  104                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20  105  106                                                  
CONECT   22   20                                                            
CONECT   23    8   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27  107                                                  
CONECT   27   26   28  108                                                  
CONECT   28   27   29  109                                                  
CONECT   29   28   30  110                                                  
CONECT   30   29   31   32  111                                             
CONECT   31   30  112  113  114                                             
CONECT   32   30   33   34  115                                             
CONECT   33   32  116                                                       
CONECT   34   32   35  117  118                                             
CONECT   35   34   36   37  119                                             
CONECT   36   35  120                                                       
CONECT   37   35   38   39  121                                             
CONECT   38   37  122  123  124                                             
CONECT   39   37   40   41  125                                             
CONECT   40   39  126                                                       
CONECT   41   39   42  127  128                                             
CONECT   42   41   43  129  130                                             
CONECT   43   42   44   45  131                                             
CONECT   44   43  132  133  134                                             
CONECT   45   43   46   47  135                                             
CONECT   46   45  136                                                       
CONECT   47   45   48  137  138                                             
CONECT   48   47   49   50   73                                             
CONECT   49   48  139                                                       
CONECT   50   48   51                                                       
CONECT   51   50   52   70  140                                             
CONECT   52   51   53  141  142                                             
CONECT   53   52   54   61  143                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58  144  145                                             
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58  146                                                       
CONECT   61   53   62  147  148                                             
CONECT   62   61   63   64  149                                             
CONECT   63   62  150                                                       
CONECT   64   62   65  151  152                                             
CONECT   65   64   66   67  153                                             
CONECT   66   65  154                                                       
CONECT   67   65   68  155  156                                             
CONECT   68   67   69    2  157                                             
CONECT   69   68  158                                                       
CONECT   70   51   71  159  160                                             
CONECT   71   70   72   73  161                                             
CONECT   72   71  162                                                       
CONECT   73   71   74   48  163                                             
CONECT   74   73  164                                                       
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    3                                                            
CONECT   79    4                                                            
CONECT   80    5                                                            
CONECT   81    6                                                            
CONECT   82    7                                                            
CONECT   83    7                                                            
CONECT   84    7                                                            
CONECT   85    8                                                            
CONECT   86    9                                                            
CONECT   87   10                                                            
CONECT   88   10                                                            
CONECT   89   10                                                            
CONECT   90   11                                                            
CONECT   91   11                                                            
CONECT   92   12                                                            
CONECT   93   12                                                            
CONECT   94   13                                                            
CONECT   95   13                                                            
CONECT   96   14                                                            
CONECT   97   15                                                            
CONECT   98   16                                                            
CONECT   99   16                                                            
CONECT  100   17                                                            
CONECT  101   17                                                            
CONECT  102   18                                                            
CONECT  103   18                                                            
CONECT  104   19                                                            
CONECT  105   21                                                            
CONECT  106   21                                                            
CONECT  107   26                                                            
CONECT  108   27                                                            
CONECT  109   28                                                            
CONECT  110   29                                                            
CONECT  111   30                                                            
CONECT  112   31                                                            
CONECT  113   31                                                            
CONECT  114   31                                                            
CONECT  115   32                                                            
CONECT  116   33                                                            
CONECT  117   34                                                            
CONECT  118   34                                                            
CONECT  119   35                                                            
CONECT  120   36                                                            
CONECT  121   37                                                            
CONECT  122   38                                                            
CONECT  123   38                                                            
CONECT  124   38                                                            
CONECT  125   39                                                            
CONECT  126   40                                                            
CONECT  127   41                                                            
CONECT  128   41                                                            
CONECT  129   42                                                            
CONECT  130   42                                                            
CONECT  131   43                                                            
CONECT  132   44                                                            
CONECT  133   44                                                            
CONECT  134   44                                                            
CONECT  135   45                                                            
CONECT  136   46                                                            
CONECT  137   47                                                            
CONECT  138   47                                                            
CONECT  139   49                                                            
CONECT  140   51                                                            
CONECT  141   52                                                            
CONECT  142   52                                                            
CONECT  143   53                                                            
CONECT  144   57                                                            
CONECT  145   57                                                            
CONECT  146   60                                                            
CONECT  147   61                                                            
CONECT  148   61                                                            
CONECT  149   62                                                            
CONECT  150   63                                                            
CONECT  151   64                                                            
CONECT  152   64                                                            
CONECT  153   65                                                            
CONECT  154   66                                                            
CONECT  155   67                                                            
CONECT  156   67                                                            
CONECT  157   68                                                            
CONECT  158   69                                                            
CONECT  159   70                                                            
CONECT  160   70                                                            
CONECT  161   71                                                            
CONECT  162   72                                                            
CONECT  163   73                                                            
CONECT  164   74                                                            
MASTER        0    0    0    0    0    0    0    0  164    0  330    0
END

View in JSmol

Synonyms

Value	Source
3-{[(10E,12E,18Z,20E)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6E)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoate	Generator

Chemical Formula

C₅₄H₉₀N₂O₁₈

Average Mass

1055.3100 Da

Monoisotopic Mass

1054.61886 Da

IUPAC Name

3-{[(1R,3S,5S,7R,9S,10E,12E,14R,15R,18Z,20E,22R,23R,25S,26S,27R,30R,31R,33S,34S,35S)-15-[(2S,6E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(/[H])\C(\[H])=C([H])/C(=O)O[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])[C@@]([H])(\C([H])=C(/[H])\C(\[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H]

InChI Identifier

InChI=1/C54H90N2O18/c1-32-16-12-13-20-49(67)73-51(35(4)17-11-9-7-8-10-14-23-56-53(55)70)36(5)19-15-18-33(2)43(60)26-39(58)24-38(57)25-40(72-50(68)30-48(65)66)27-41-28-46(63)52(69)54(71,74-41)31-47(64)34(3)21-22-42(59)37(6)45(62)29-44(32)61/h7-8,12-13,15-16,18-20,32,34-47,51-52,57-64,69,71H,9-11,14,17,21-31H2,1-6H3,(H,65,66)(H3,55,56,70)/b8-7+,16-12+,19-15+,20-13-,33-18+/t32-,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45+,46+,47-,51-,52+,54+/s2

InChI Key

LLKMUSZUPKLZDW-RDUAXOFQNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces olivaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Hemiketal
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carbonic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.96	ChemAxon
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	356.55 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	279.89 m³·mol⁻¹	ChemAxon
Polarizability	116.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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Showing NP-Card for 3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid (NP0293858)

MOL for NP0293858 (3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0293858 (3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0293858 (3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0293858 (3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)

PDB for NP0293858 (3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0293858 (3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0293858 (3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0293858 (3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)

Structure for NP0293858 (3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0293858 (3-{[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-15-[(6e)-10-(c-hydroxycarbonimidoylamino)dec-6-en-2-yl]-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)