NP-MRD: Showing NP-Card for UCF-116-C (NP0003447)

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Record Information

Version

1.0

Created at

2020-12-09 00:41:53 UTC

Updated at

2021-07-15 16:46:25 UTC

NP-MRD ID

NP0003447

Secondary Accession Numbers

None

Natural Product Identification

Common Name

UCF-116-C

Provided By

NPAtlas

Description

UCF-116-C is found in Streptomyces sp. It was first documented in 2000 (PMID: 10994815).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

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M  END

     RDKit          3D

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    2.6352   -0.9256    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    1.0585   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017    3.2191    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    1.6024    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    4.3433    4.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980    3.0035    4.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    2.6282    4.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763    3.8446    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5588    0.7118   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029   -1.3059   -4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3847   -1.2954    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -4.1984   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -4.0664    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -1.8978   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2989   -3.4081   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -5.0984   -3.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -3.8498   -3.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1089   -3.6809   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.8687   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4466   -1.7407   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -0.0710   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
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 29 30  1  0
 30 31  1  0
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 32 33  1  0
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 41 43  1  0
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 43 13  1  0
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  8 53  1  6
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 43 87  1  6
 44 88  1  0
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 44 90  1  0
M  END


  Mrv1652307012117093D          

 90 91  0  0  0  0            999 V2000
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 43 13  1  0  0  0  0
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 44 89  1  0  0  0  0
 44 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(O[H])C(N([H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/C([H])([H])C2([H])[H])C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N2O8/c1-7-21(2)33(41)35-24(5)34(42)44-29-17-12-10-8-9-11-16-27(43-6)20-30(38)36-28-19-26(37)18-25(32(28)40)15-13-14-22(3)31(39)23(29)4/h7-12,14,16,18-19,23-24,27,29,31,37,39-40H,13,15,17,20H2,1-6H3,(H,35,41)(H,36,38)/b9-8-,12-10-,16-11-,21-7+,22-14-/t23-,24+,27-,29-,31-/m0/s1

> <INCHI_KEY>
XCJPPAFCCOSJBT-GUAVOALTSA-N

> <FORMULA>
C34H46N2O8

> <MOLECULAR_WEIGHT>
610.748

> <EXACT_MASS>
610.325416449

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8657316214437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6Z,8Z,10Z,13S,14R,15R,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl (2R)-2-[(2E)-2-methylbut-2-enamido]propanoate

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.729431923666665

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.195957654585397

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359363201765689

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4378557830321034

> <JCHEM_POLAR_SURFACE_AREA>
154.42000000000002

> <JCHEM_REFRACTIVITY>
176.10780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8Z,10Z,13S,14R,15R,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl (2R)-2-[(2E)-2-methylbut-2-enamido]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 91  0  0  0  0  0  0  0  0999 V2000
   -8.4885    4.5270   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5995    3.3306   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4106    2.6395   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1463    3.1444   -2.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5701    1.4756   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4753    0.8906   -2.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290    0.9492   -0.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905   -0.2196   -0.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3659   -1.1822    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    0.2139   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    1.3942   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -0.8053   -0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -0.5759   -0.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7148   -0.9764    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.1802    2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    0.5049    3.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    0.0071    2.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.0230    1.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    1.1705    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    2.3540    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    2.4803    2.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8456    3.5814    2.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    3.3393    4.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    2.7532    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    1.8946    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    2.0553    2.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    0.9219    0.1773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550   -0.2464   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077   -0.1191   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -0.9970   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954   -0.8453   -4.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -2.0315   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -2.2116   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.3095    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -1.5332    1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -3.4300   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -3.0121   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -3.6377   -1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -3.4775   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -4.0161   -3.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -2.8029   -0.8970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7691   -3.3329   -1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -1.3299   -1.1564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5230   -1.1744   -2.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0023    5.4113   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8077    4.7063    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3908    4.3123   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063    3.0257    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1415    2.6878   -2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5435    2.9131   -3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1944    4.2560   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899    1.4448    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -0.7020   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -1.1376    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300   -1.0061    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042   -2.2427    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    0.5072   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -1.7600    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -1.4170    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    0.7682    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    1.1513    3.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -0.3913    3.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -0.9256    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    1.0585   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017    3.2191    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    1.6024    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    4.3433    4.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980    3.0035    4.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    2.6282    4.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763    3.8446    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    2.6390   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    1.1128   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5588    0.7118   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029   -1.3059   -4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -2.7638   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -1.2954    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -4.1984   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -4.0664    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -1.8978   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -3.3202    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -4.2521   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -3.4081   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -5.0984   -3.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -3.8498   -3.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -3.0377    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -3.6809   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.8687   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -1.4739   -3.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -1.7407   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -0.0710   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
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  2 48  1  0
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 44 90  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.489   4.527  -0.027  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.599   3.331  -0.039  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.411   2.640  -1.144  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.146   3.144  -2.361  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.570   1.476  -1.267  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.475   0.891  -2.364  0.00  0.00           O+0
HETATM    7  N   UNK     0      -5.829   0.949  -0.179  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.990  -0.220  -0.240  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.366  -1.182   0.853  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.559   0.214  -0.170  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.180   1.394  -0.167  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.631  -0.805  -0.102  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.215  -0.576  -0.038  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.715  -0.976   1.345  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.811   0.180   2.289  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.145   0.505   3.143  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.515   0.007   2.983  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.137   0.023   1.820  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.167   1.171   0.938  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.606   2.354   1.315  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.947   2.480   2.021  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.846   3.581   2.845  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.965   3.339   4.188  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.995   2.753   0.983  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.202   1.895   1.125  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.887   2.055   2.176  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.633   0.922   0.177  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.955  -0.246  -0.350  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.008  -0.119  -1.769  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.426  -0.997  -2.631  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.495  -0.845  -4.012  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.774  -2.031  -2.040  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.691  -2.212  -0.634  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.292  -1.310   0.245  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.198  -1.533   1.646  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.834  -3.430  -0.409  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.358  -3.012  -0.535  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.668  -3.638  -1.671  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.364  -3.478  -1.897  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.180  -4.016  -3.187  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.461  -2.803  -0.897  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.769  -3.333  -1.015  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.585  -1.330  -1.156  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.523  -1.174  -2.367  0.00  0.00           C+0
HETATM   45  H   UNK     0      -8.002   5.411  -0.453  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.808   4.706   1.024  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.391   4.312  -0.667  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.106   3.026   0.858  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.142   2.688  -2.453  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.543   2.913  -3.281  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.194   4.256  -2.313  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.890   1.445   0.740  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.167  -0.702  -1.234  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.683  -1.138   1.716  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.430  -1.006   1.187  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.304  -2.243   0.485  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.993   0.507  -0.142  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.435  -1.760   1.716  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.270  -1.417   1.355  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.728   0.768   2.247  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.088   1.151   3.987  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.053  -0.391   3.841  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.635  -0.926   1.534  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.821   1.059  -0.112  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.002   3.219   1.103  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.123   1.602   2.650  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.859   4.343   4.695  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.998   3.003   4.401  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.196   2.628   4.559  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.276   3.845   1.018  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.518   2.639  -0.015  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.632   1.113  -0.220  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.559   0.712  -2.260  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.303  -1.306  -4.459  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.278  -2.764  -2.715  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.385  -1.295   2.477  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.049  -4.198  -1.242  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.911  -4.066   0.441  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.291  -1.898  -0.562  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.849  -3.320   0.395  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.236  -4.252  -2.356  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.299  -3.408  -3.999  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.057  -5.098  -3.324  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.274  -3.850  -3.249  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.143  -3.038   0.137  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.109  -3.681  -0.152  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.383  -0.869  -1.518  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.963  -1.474  -3.256  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.447  -1.741  -2.189  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.744  -0.071  -2.460  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   49   50   51                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   52                                                  
CONECT    8    7    9   10   53                                             
CONECT    9    8   54   55   56                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   43   57                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   60                                                  
CONECT   16   15   17   61                                                  
CONECT   17   16   18   62                                                  
CONECT   18   17   19   63                                                  
CONECT   19   18   20   64                                                  
CONECT   20   19   21   65                                                  
CONECT   21   20   22   24   66                                             
CONECT   22   21   23                                                       
CONECT   23   22   67   68   69                                             
CONECT   24   21   25   70   71                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   72                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   73                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   74                                                       
CONECT   32   30   33   75                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35   28                                                  
CONECT   35   34   76                                                       
CONECT   36   33   37   77   78                                             
CONECT   37   36   38   79   80                                             
CONECT   38   37   39   81                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   82   83   84                                             
CONECT   41   39   42   43   85                                             
CONECT   42   41   86                                                       
CONECT   43   41   44   13   87                                             
CONECT   44   43   88   89   90                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   44                                                            
CONECT   90   44                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  182    0
END

RDKit          3D

90 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆N₂O₈

Average Mass

610.7480 Da

Monoisotopic Mass

610.32542 Da

IUPAC Name

(5R,6Z,8Z,10Z,13S,14R,15R,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl (2R)-2-[(2E)-2-methylbut-2-enamido]propanoate

Traditional Name

(5R,6Z,8Z,10Z,13S,14R,15R,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl (2R)-2-[(2E)-2-methylbut-2-enamido]propanoate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC(=O)NC2=C(O)C(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C/C=C\C=C/1)OC(=O)[C@@H](C)NC(=O)C(\C)=C\C)=CC(O)=C2

InChI Identifier

InChI=1S/C34H46N2O8/c1-7-21(2)33(41)35-24(5)34(42)44-29-17-12-10-8-9-11-16-27(43-6)20-30(38)36-28-19-26(37)18-25(32(28)40)15-13-14-22(3)31(39)23(29)4/h7-12,14,16,18-19,23-24,27,29,31,37,39-40H,13,15,17,20H2,1-6H3,(H,35,41)(H,36,38)/b9-8-,12-10-,16-11-,21-7+,22-14-/t23-,24+,27-,29-,31-/m0/s1

InChI Key

XCJPPAFCCOSJBT-GUAVOALTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	10994815

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.66	ALOGPS
logP	4.73	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	176.11 m³·mol⁻¹	ChemAxon
Polarizability	66.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Hara M, Soga S, Itoh M, Shono K, Eishima J, Mizukami T: UCF116, new inhibitors of farnesyltransferase produced by Streptomyces. J Antibiot (Tokyo). 2000 Jul;53(7):720-3. doi: 10.7164/antibiotics.53.720. [PubMed:10994815 ]

Showing NP-Card for UCF-116-C (NP0003447)

MOL for NP0003447 (UCF-116-C)

3D MOL for NP0003447 (UCF-116-C)

3D SDF for NP0003447 (UCF-116-C)

3D-SDF for NP0003447 (UCF-116-C)

PDB for NP0003447 (UCF-116-C)

3D PDB for NP0003447 (UCF-116-C)

SMILES for NP0003447 (UCF-116-C)

INCHI for NP0003447 (UCF-116-C)

Structure for NP0003447 (UCF-116-C)

3D Structure for NP0003447 (UCF-116-C)