Np mrd loader

Showing NP-Card for Ulleungamide B (NP0014535)

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Record Information
Version2.0
Created at2021-01-05 23:40:24 UTC
Updated at2021-07-15 17:17:33 UTC
NP-MRD IDNP0014535
Secondary Accession NumbersNone
Natural Product Identification
Common NameUlleungamide B
Provided ByNPAtlasNPAtlas Logo
Description Ulleungamide B is found in Streptomyces sp. KCB13F003. Based on a literature review very few articles have been published on Ulleungamide B.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0014535 (Ulleungamide B)


  Mrv1652307042107073D          

139144  0  0  0  0            999 V2000
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 69136  1  0  0  0  0
 69137  1  0  0  0  0
 69138  1  0  0  0  0
 72139  1  0  0  0  0
M  END
Download

3D MOL for NP0014535 (Ulleungamide B)

     RDKit          3D

139144  0  0  0  0  0  0  0  0999 V2000
   -6.4444    1.8133   -4.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3936    1.7125    0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6907    3.2422    4.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4227    2.2208   -0.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0014535 (Ulleungamide B)


  Mrv1652307042107073D          

139144  0  0  0  0            999 V2000
   -6.4444    1.8133   -4.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239    2.0387   -2.7548 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3936    1.7125    0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0014535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N2C(=C([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])C([H])([H])[H])C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H67N7O14/c1-28(2)34(50(69)70)25-41(61)55(5)37(23-32-16-10-7-11-17-32)45(64)54-43-30(4)72-51(71)39-26-40(60)44(63)29(3)58(39)49(68)36-18-12-13-20-57(36)48(67)35(22-31-14-8-6-9-15-31)53-46(65)38-24-33(59)19-21-56(38)42(62)27-52-47(43)66/h6-11,14-17,26,28-30,33-38,40,43-44,59-60,63H,12-13,18-25,27H2,1-5H3,(H,52,66)(H,53,65)(H,54,64)(H,69,70)/t29-,30+,33+,34-,35+,36-,37+,38-,40+,43-,44-/m0/s1

> <INCHI_KEY>
YFKVTEVQXHWJGL-KZLZXRLPSA-N

> <FORMULA>
C51H67N7O14

> <MOLECULAR_WEIGHT>
1002.132

> <EXACT_MASS>
1001.474599865

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
103.68402909623643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(1R)-1-{[(3S,10R,13S,15R,23S,24R,29R,30S,31S)-10-benzyl-15,29,30-trihydroxy-24,31-dimethyl-2,9,12,19,22,26-hexaoxo-25-oxa-1,8,11,18,21-pentaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacont-27-en-23-yl]carbamoyl}-2-phenylethyl](methyl)carbamoyl}methyl)-3-methylbutanoic acid

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
-0.7825037600000034

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.588675691232371

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.289171509647535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.733888377269416

> <JCHEM_POLAR_SURFACE_AREA>
292.83

> <JCHEM_REFRACTIVITY>
257.4629

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(1R)-1-{[(3S,10R,13S,15R,23S,24R,29R,30S,31S)-10-benzyl-15,29,30-trihydroxy-24,31-dimethyl-2,9,12,19,22,26-hexaoxo-25-oxa-1,8,11,18,21-pentaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacont-27-en-23-yl]carbamoyl}-2-phenylethyl](methyl)carbamoyl}methyl)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0014535 (Ulleungamide B)

     RDKit          3D

139144  0  0  0  0  0  0  0  0999 V2000
   -6.4444    1.8133   -4.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239    2.0387   -2.7548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3283    1.5324   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177    1.4067   -1.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3180    1.5834   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    0.9783    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    1.7125    0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959   -0.3384    1.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4908   -1.2086    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.8435    2.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4780   -0.0932    3.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590   -0.2568    3.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830    0.6172    3.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1239    0.3848    4.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3135   -0.7340    5.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2965   -1.6366    5.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0652   -1.3964    4.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -1.0425    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -0.8634    0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -1.4258    2.2573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -1.7078    1.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2923   -0.6045    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.9530    2.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    0.7706    2.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508    1.5390    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    2.9599    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    3.6936    0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    3.6252    1.5669 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    4.8721    2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    4.3329    3.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    3.8871    3.7697 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    3.2422    4.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    2.9996    2.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    3.2499    1.3421 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3082    2.1834    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    2.2208   -0.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    1.1537    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    1.2155    0.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2404    2.5588   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7207    2.5584   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5256    2.2927   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9093    2.3001   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    2.5713    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514    2.8450    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632    2.8359    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    0.1715   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -0.2894    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -0.4217   -1.7506 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   -0.5511   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281   -2.0029   -3.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -2.3500   -3.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -1.2612   -3.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -0.9544   -2.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4280   -2.2153   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5042   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -3.1585   -1.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -2.8152   -2.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -3.5950   -3.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -4.6924   -3.7146 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2393   -4.1905   -4.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -5.3611   -2.7399 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5119   -5.8625   -3.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205   -4.5641   -1.5328 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0592   -5.1492   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -1.7665   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -1.0625   -2.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -1.4181   -0.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -2.3432    0.5888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4570   -3.3267    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    2.0347   -2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    1.3404   -2.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    3.4021   -1.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235    1.1767   -4.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3433   -4.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323    2.7575   -4.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113    3.1510   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390    1.7306   -3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3201    0.4409   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7777    2.1139   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576    0.3050   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703    2.7132   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600    1.2635   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -1.8954   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714   -0.6430    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7834   -1.8920    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -1.9200    2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -0.4429    4.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    1.0176    3.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078    1.4976    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213    1.0777    4.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3014   -0.8933    5.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5053   -2.5052    5.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -2.1038    4.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -1.5154    3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -2.5529    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    1.3429    2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.0553    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    1.5643    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    5.5714    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    5.3514    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    3.5074    3.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    5.1069    4.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.8186    3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    3.4940    5.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    3.1842    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    1.8952    2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    4.1965    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.1542    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    1.1042    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258    2.7130   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    3.4163    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561    2.0779   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    2.0855   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    2.5744    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2633    3.0589    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380    3.0594    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564   -0.3010   -2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3191   -2.6355   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -3.3059   -3.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.4064   -4.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -1.6604   -3.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.3502   -4.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39111  1  0
 41112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
 45116  1  0
 49117  1  0
 49118  1  0
 50119  1  0
 50120  1  0
 51121  1  0
 51122  1  0
 52123  1  0
 52124  1  0
 53125  1  6
 58126  1  0
 59127  1  6
 60128  1  0
 61129  1  1
 62130  1  0
 63131  1  1
 64132  1  0
 64133  1  0
 64134  1  0
 68135  1  1
 69136  1  0
 69137  1  0
 69138  1  0
 72139  1  0
M  END
Download

PDB for NP0014535 (Ulleungamide B)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.444   1.813  -4.172  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.924   2.039  -2.755  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.328   1.532  -2.522  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.918   1.407  -1.819  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.318   1.583  -0.369  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.354   0.978   0.565  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.394   1.712   0.942  0.00  0.00           O+0
HETATM    8  N   UNK     0      -5.396  -0.338   1.082  0.00  0.00           N+0
HETATM    9  C   UNK     0      -6.491  -1.209   0.620  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.436  -0.844   2.026  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.478  -0.093   3.306  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.859  -0.257   3.887  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.883   0.617   3.679  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.124   0.385   4.236  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.313  -0.734   5.002  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.297  -1.637   5.231  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.065  -1.396   4.672  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.075  -1.042   1.451  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.924  -0.863   0.227  0.00  0.00           O+0
HETATM   20  N   UNK     0      -1.995  -1.426   2.257  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.654  -1.708   1.932  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.292  -0.605   2.139  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.517  -0.953   2.301  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.014   0.771   2.179  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.751   1.539   1.239  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.373   2.960   1.123  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.234   3.694   0.513  0.00  0.00           O+0
HETATM   28  N   UNK     0       0.760   3.625   1.567  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.656   4.872   2.373  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.949   4.333   3.782  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.367   3.887   3.770  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.691   3.242   4.980  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.797   3.000   2.668  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.156   3.250   1.342  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.308   2.183   0.352  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.423   2.221  -0.587  0.00  0.00           O+0
HETATM   37  N   UNK     0       3.245   1.154   0.270  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.673   1.216   0.244  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.240   2.559  -0.164  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.721   2.558  -0.160  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.526   2.293  -1.243  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.909   2.300  -1.151  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.532   2.571   0.023  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.751   2.845   1.137  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.363   2.836   1.035  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.349   0.172  -0.516  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.428  -0.289   0.013  0.00  0.00           O+0
HETATM   48  N   UNK     0       5.013  -0.422  -1.751  0.00  0.00           N+0
HETATM   49  C   UNK     0       6.041  -0.551  -2.799  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.128  -2.003  -3.233  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.811  -2.350  -3.895  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.794  -1.261  -3.638  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.714  -0.954  -2.128  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.428  -2.215  -1.424  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.180  -2.504  -0.428  0.00  0.00           O+0
HETATM   56  N   UNK     0       2.413  -3.159  -1.715  0.00  0.00           N+0
HETATM   57  C   UNK     0       1.112  -2.815  -2.167  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.649  -3.595  -3.172  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.458  -4.692  -3.715  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.239  -4.191  -4.784  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.356  -5.361  -2.740  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.512  -5.862  -3.377  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.720  -4.564  -1.533  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.059  -5.149  -0.293  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.256  -1.767  -1.704  0.00  0.00           C+0
HETATM   66  O   UNK     0      -0.306  -1.063  -2.624  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.043  -1.418  -0.393  0.00  0.00           O+0
HETATM   68  C   UNK     0      -0.403  -2.343   0.589  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.457  -3.327   0.195  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.597   2.035  -2.029  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.600   1.340  -2.343  0.00  0.00           O+0
HETATM   72  O   UNK     0      -4.443   3.402  -1.880  0.00  0.00           O+0
HETATM   73  H   UNK     0      -5.524   1.177  -4.176  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.200   1.343  -4.814  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.132   2.757  -4.674  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.911   3.151  -2.585  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.939   1.731  -3.417  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.320   0.441  -2.274  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.778   2.114  -1.688  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.858   0.305  -2.003  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.370   2.713  -0.208  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.360   1.264  -0.168  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.127  -1.895  -0.194  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.371  -0.643   0.296  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.783  -1.892   1.461  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.753  -1.920   2.263  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.785  -0.443   4.072  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.360   1.018   3.160  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.708   1.498   3.072  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.921   1.078   4.069  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.301  -0.893   5.430  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.505  -2.505   5.844  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.274  -2.104   4.852  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.242  -1.515   3.300  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.324  -2.553   2.659  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.395   1.343   2.995  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.911   1.055   0.256  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.798   1.564   1.688  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.461   5.571   2.125  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.305   5.351   2.276  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.217   3.507   3.987  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.814   5.107   4.535  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.994   4.819   3.761  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.609   3.494   5.256  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.906   3.184   2.541  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.690   1.895   2.886  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.635   4.197   0.944  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.859   0.154   0.224  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.982   1.104   1.329  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.926   2.713  -1.218  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.816   3.416   0.391  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.056   2.078  -2.191  0.00  0.00           H+0
HETATM  113  H   UNK     0       9.494   2.086  -2.029  0.00  0.00           H+0
HETATM  114  H   UNK     0      10.615   2.574   0.093  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.263   3.059   2.062  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.838   3.059   1.957  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.056  -0.301  -2.443  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.847   0.075  -3.665  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.992  -2.090  -3.927  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.319  -2.636  -2.336  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.461  -3.306  -3.482  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.001  -2.406  -4.974  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.807  -1.660  -3.957  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.948  -0.350  -4.214  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.898  -0.204  -2.078  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.324  -3.432  -3.613  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.787  -5.478  -4.190  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.898  -4.499  -5.659  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.779  -6.271  -2.361  0.00  0.00           H+0
HETATM  130  H   UNK     0       3.192  -6.352  -4.183  0.00  0.00           H+0
HETATM  131  H   UNK     0       3.817  -4.726  -1.347  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.571  -6.140  -0.118  0.00  0.00           H+0
HETATM  133  H   UNK     0       2.323  -4.540   0.587  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.002  -5.356  -0.442  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.548  -2.962   0.740  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.072  -4.390   0.188  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.927  -3.155  -0.777  0.00  0.00           H+0
HETATM  138  H   UNK     0      -2.235  -3.346   1.012  0.00  0.00           H+0
HETATM  139  H   UNK     0      -4.077   4.003  -2.634  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3    4   76                                             
CONECT    3    2   77   78   79                                             
CONECT    4    2    5   70   80                                             
CONECT    5    4    6   81   82                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   83   84   85                                             
CONECT   10    8   11   18   86                                             
CONECT   11   10   12   87   88                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   89                                                  
CONECT   14   13   15   90                                                  
CONECT   15   14   16   91                                                  
CONECT   16   15   17   92                                                  
CONECT   17   16   12   93                                                  
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   94                                                  
CONECT   21   20   22   68   95                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   96                                                  
CONECT   25   24   26   97   98                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30   99  100                                             
CONECT   30   29   31  101  102                                             
CONECT   31   30   32   33  103                                             
CONECT   32   31  104                                                       
CONECT   33   31   34  105  106                                             
CONECT   34   33   35   28  107                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  108                                                  
CONECT   38   37   39   46  109                                             
CONECT   39   38   40  110  111                                             
CONECT   40   39   41   45                                                  
CONECT   41   40   42  112                                                  
CONECT   42   41   43  113                                                  
CONECT   43   42   44  114                                                  
CONECT   44   43   45  115                                                  
CONECT   45   44   40  116                                                  
CONECT   46   38   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50  117  118                                             
CONECT   50   49   51  119  120                                             
CONECT   51   50   52  121  122                                             
CONECT   52   51   53  123  124                                             
CONECT   53   52   54   48  125                                             
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   63                                                  
CONECT   57   56   58   65                                                  
CONECT   58   57   59  126                                                  
CONECT   59   58   60   61  127                                             
CONECT   60   59  128                                                       
CONECT   61   59   62   63  129                                             
CONECT   62   61  130                                                       
CONECT   63   61   64   56  131                                             
CONECT   64   63  132  133  134                                             
CONECT   65   57   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   21  135                                             
CONECT   69   68  136  137  138                                             
CONECT   70    4   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70  139                                                       
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    2                                                            
CONECT   77    3                                                            
CONECT   78    3                                                            
CONECT   79    3                                                            
CONECT   80    4                                                            
CONECT   81    5                                                            
CONECT   82    5                                                            
CONECT   83    9                                                            
CONECT   84    9                                                            
CONECT   85    9                                                            
CONECT   86   10                                                            
CONECT   87   11                                                            
CONECT   88   11                                                            
CONECT   89   13                                                            
CONECT   90   14                                                            
CONECT   91   15                                                            
CONECT   92   16                                                            
CONECT   93   17                                                            
CONECT   94   20                                                            
CONECT   95   21                                                            
CONECT   96   24                                                            
CONECT   97   25                                                            
CONECT   98   25                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   34                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   39                                                            
CONECT  111   39                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   58                                                            
CONECT  127   59                                                            
CONECT  128   60                                                            
CONECT  129   61                                                            
CONECT  130   62                                                            
CONECT  131   63                                                            
CONECT  132   64                                                            
CONECT  133   64                                                            
CONECT  134   64                                                            
CONECT  135   68                                                            
CONECT  136   69                                                            
CONECT  137   69                                                            
CONECT  138   69                                                            
CONECT  139   72                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  288    0
END
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3D PDB for NP0014535 (Ulleungamide B)

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SMILES for NP0014535 (Ulleungamide B)
[H]OC(=O)[C@@]([H])(C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N2C(=C([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])C([H])([H])[H])C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0014535 (Ulleungamide B)
InChI=1S/C51H67N7O14/c1-28(2)34(50(69)70)25-41(61)55(5)37(23-32-16-10-7-11-17-32)45(64)54-43-30(4)72-51(71)39-26-40(60)44(63)29(3)58(39)49(68)36-18-12-13-20-57(36)48(67)35(22-31-14-8-6-9-15-31)53-46(65)38-24-33(59)19-21-56(38)42(62)27-52-47(43)66/h6-11,14-17,26,28-30,33-38,40,43-44,59-60,63H,12-13,18-25,27H2,1-5H3,(H,52,66)(H,53,65)(H,54,64)(H,69,70)/t29-,30+,33+,34-,35+,36-,37+,38-,40+,43-,44-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC51H67N7O14
Average Mass1002.1320 Da
Monoisotopic Mass1001.47460 Da
IUPAC Name(2S)-2-({[(1R)-1-{[(3S,10R,13S,15R,23S,24R,29R,30S,31S)-10-benzyl-15,29,30-trihydroxy-24,31-dimethyl-2,9,12,19,22,26-hexaoxo-25-oxa-1,8,11,18,21-pentaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacont-27-en-23-yl]carbamoyl}-2-phenylethyl](methyl)carbamoyl}methyl)-3-methylbutanoic acid
Traditional Name(2S)-2-({[(1R)-1-{[(3S,10R,13S,15R,23S,24R,29R,30S,31S)-10-benzyl-15,29,30-trihydroxy-24,31-dimethyl-2,9,12,19,22,26-hexaoxo-25-oxa-1,8,11,18,21-pentaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacont-27-en-23-yl]carbamoyl}-2-phenylethyl](methyl)carbamoyl}methyl)-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)[C@H](CC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)C2=C[C@@H](O)[C@@H](O)[C@H](C)N2C(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H]2C[C@H](O)CCN2C(=O)CNC1=O)C(O)=O
InChI Identifier
InChI=1S/C51H67N7O14/c1-28(2)34(50(69)70)25-41(61)55(5)37(23-32-16-10-7-11-17-32)45(64)54-43-30(4)72-51(71)39-26-40(60)44(63)29(3)58(39)49(68)36-18-12-13-20-57(36)48(67)35(22-31-14-8-6-9-15-31)53-46(65)38-24-33(59)19-21-56(38)42(62)27-52-47(43)66/h6-11,14-17,26,28-30,33-38,40,43-44,59-60,63H,12-13,18-25,27H2,1-5H3,(H,52,66)(H,53,65)(H,54,64)(H,69,70)/t29-,30+,33+,34-,35+,36-,37+,38-,40+,43-,44-/m0/s1
InChI KeyYFKVTEVQXHWJGL-KZLZXRLPSA-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
Streptomyces sp. KCB13F003NPAtlas
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
logP1.76ALOGPS
logP-0.78ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.29ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area292.83 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity257.46 m³·mol⁻¹ChemAxon
Polarizability103.68 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA020266  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78439866  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122234934  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References