Np mrd loader

Showing NP-Card for P371A1 (NP0003337)

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Record Information
Version2.0
Created at2020-12-09 00:37:45 UTC
Updated at2021-07-15 16:46:09 UTC
NP-MRD IDNP0003337
Secondary Accession NumbersNone
Natural Product Identification
Common NameP371A1
Provided ByNPAtlasNPAtlas Logo
Description P371A1 is found in Streptomyces. P371A1 was first documented in 2000 (PMID: 10869202). Based on a literature review very few articles have been published on (1S,4aS,5S,6S,12bS)-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9-[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,5S,6R)-5-[(C-hydroxycarbonimidoyl)amino]-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-7,12-dioxo-1,4,4a,5,6,7,12,12b-octahydrotetraphen-5-yl acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003337 (P371A1)


  Mrv1652307012117083D          

136143  0  0  0  0            999 V2000
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 68133  1  0  0  0  0
 68134  1  0  0  0  0
 69135  1  1  0  0  0
 70136  1  0  0  0  0
M  END
Download

3D MOL for NP0003337 (P371A1)

     RDKit          3D

136143  0  0  0  0  0  0  0  0999 V2000
   -7.4862   -3.4640   -2.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5178    1.6584    0.5961 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.8927    1.0447    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3358    1.4406    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4713    0.3872    0.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4039    0.0520    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7713    0.3030    0.8649 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9783   -0.5025    2.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1482   -0.7833   -0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
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 70136  1  0
M  END
Download

3D SDF for NP0003337 (P371A1)


  Mrv1652307012117083D          

136143  0  0  0  0            999 V2000
   -7.4862   -3.4640   -2.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002   -3.6354   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5178    1.6584    0.5961 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.1772    4.9935    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5801    4.0884   -0.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)N([H])[H])C([H])([H])C4([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])C1([H])[H])[C@]1(O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[C@]1(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H66N2O20/c1-18-13-30(69-32-15-28(62-8)37(52)21(4)65-32)48(61)36-35(42(57)44(67-23(6)51)47(48,60)16-18)41(56)34-25(40(36)55)10-9-24(39(34)54)27-14-29(38(53)20(3)63-27)68-33-17-46(7,59)43(22(5)66-33)70-31-12-11-26(19(2)64-31)50-45(49)58/h9-10,13,19-22,26-33,37-38,42-44,52-54,57,59-61H,11-12,14-17H2,1-8H3,(H3,49,50,58)/t19-,20-,21+,22-,26+,27-,28-,29-,30+,31+,32+,33+,37-,38-,42+,43-,44+,46+,47+,48-/m1/s1

> <INCHI_KEY>
XZVHWZBYXIKFDW-YACLHCDYSA-N

> <FORMULA>
C48H66N2O20

> <MOLECULAR_WEIGHT>
991.05

> <EXACT_MASS>
990.420892533

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
103.6034220523754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,5S,6S,12bS)-9-[(2R,4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,4a,5,6,7,12,12b-octahydrotetraphen-5-yl acetate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.17551218633333515

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.687321065363689

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7826537110409415

> <JCHEM_PKA_STRONGEST_BASIC>
-3.322018233040245

> <JCHEM_POLAR_SURFACE_AREA>
331.01000000000005

> <JCHEM_REFRACTIVITY>
238.93160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,5S,6S,12bS)-9-[(2R,4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrotetraphen-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003337 (P371A1)

     RDKit          3D

136143  0  0  0  0  0  0  0  0999 V2000
   -7.4862   -3.4640   -2.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002   -3.6354   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098   -2.7238   -0.3438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1201   -1.7186    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0270   -0.5740    0.7403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4238    0.5341    1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178    1.6584    0.5961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3899    2.7276    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3595    3.8723    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1772    4.9935    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5801    4.0884   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779    3.3263   -0.7591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2475    4.2298   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    2.6581   -2.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9701    3.1530   -2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    3.6284   -4.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    4.1322   -4.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746    3.6187   -4.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680    1.1528   -2.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1685    0.8235   -3.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    0.7769   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1072    1.4373    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    1.2222    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    1.8276    2.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    0.2669    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    0.1400    2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -0.6830    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -1.3801    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -2.3243    0.5765 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5555   -1.4835    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -1.8462    1.2052 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6576   -0.8189    0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -1.1682    0.6822 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2317   -1.2594   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114   -0.4173   -1.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5699    0.3714   -2.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461   -1.2650   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187    0.4531   -0.5723 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1249   -0.2481   -0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3438    0.2749   -0.5532 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8927    1.0447    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3358    1.4406    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0788    0.1176    0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4713    0.3872    0.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4039    0.0520    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7713    0.3030    0.8649 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9783   -0.5025    2.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4751   -0.5575   -1.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1772   -1.8957   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1482   -0.7833   -0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074    0.8083    0.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0534    1.6442    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -0.3081    1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -1.9857    2.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3638   -2.3420    3.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -3.1492    2.5979 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7328   -3.2880    4.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.0432    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -1.2579   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -1.9677   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.4307   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383   -0.1756   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -0.7772   -2.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072    2.3464    0.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0022    3.1178    1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0849   -0.9812    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0680   -2.3399    1.8288 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3754   -2.6346    2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0170   -3.2423    0.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2991   -3.3638    0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593   -2.4411   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9194   -4.2243   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5708   -3.5346   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5694   -2.0617   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588   -2.2069    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738   -1.4189   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4972   -0.2692   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0600    1.3959   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7494    5.9990    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402    5.1808   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2465    3.7666   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    3.8126   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773    2.7697   -2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    3.6939   -4.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    5.2243   -4.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    3.7410   -5.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877    0.5829   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615    1.0332   -4.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1416   -2.9281   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -0.3970    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -1.5646   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1220   -2.2384    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.2150   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -2.3503   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    0.7241   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527    1.1543   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.3857   -3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583   -1.7697   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3342    1.3487   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2115    1.0651   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8329    0.3554    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481    1.9140    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753    2.0433   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7344    1.9225    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -0.5028    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908    0.8331   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4070   -0.5472    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2024    1.2307    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003337 (P371A1)

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      -7.486  -3.464  -2.451  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.300  -3.635  -1.067  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.010  -2.724  -0.344  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.120  -1.719   0.420  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.027  -0.574   0.740  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.424   0.534   1.337  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.518   1.658   0.596  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.390   2.728   1.229  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.360   3.872   0.538  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.177   4.994   1.069  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.580   4.088  -0.713  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.278   3.326  -0.759  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.247   4.230  -0.566  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.110   2.658  -2.075  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.970   3.153  -2.796  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.130   3.628  -4.088  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.990   4.132  -4.866  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.275   3.619  -4.579  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.868   1.153  -2.004  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.168   0.824  -3.196  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.932   0.777  -0.912  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.107   1.437   0.235  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.175   1.222   1.323  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.284   1.828   2.433  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.063   0.267   1.125  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.116   0.140   2.126  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.022  -0.683   1.909  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.835  -1.380   0.755  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.340  -2.324   0.577  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.556  -1.484   0.439  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.773  -1.846   1.205  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.658  -0.819   0.971  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.968  -1.168   0.682  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.232  -1.259  -0.787  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.211  -0.417  -1.459  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.570   0.371  -2.622  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.146  -1.265  -2.150  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.019   0.453  -0.572  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.125  -0.248  -0.095  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.344   0.275  -0.553  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.893   1.045   0.677  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.336   1.441   0.390  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.079   0.118   0.192  0.00  0.00           C+0
HETATM   44  N   UNK     0      13.471   0.387   0.021  0.00  0.00           N+0
HETATM   45  C   UNK     0      14.404   0.052   1.008  0.00  0.00           C+0
HETATM   46  N   UNK     0      15.771   0.303   0.865  0.00  0.00           N+0
HETATM   47  O   UNK     0      13.978  -0.502   2.077  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.475  -0.558  -1.016  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.177  -1.896  -1.242  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.148  -0.783  -0.842  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.207   0.808   0.664  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.053   1.644   0.178  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.772  -0.308   1.316  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.295  -1.986   2.644  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.364  -2.342   3.483  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.344  -3.149   2.598  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.733  -3.288   4.032  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.328  -3.043   1.761  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.794  -1.258  -0.256  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.570  -1.968  -1.371  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.876  -0.431  -0.038  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.838  -0.176  -1.105  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.726  -0.777  -2.188  0.00  0.00           O+0
HETATM   64  C   UNK     0      -6.207   2.346   0.410  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.002   3.118   1.559  0.00  0.00           O+0
HETATM   66  O   UNK     0      -9.085  -0.981   1.539  0.00  0.00           O+0
HETATM   67  C   UNK     0      -9.068  -2.340   1.829  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.375  -2.635   2.567  0.00  0.00           C+0
HETATM   69  C   UNK     0      -9.017  -3.242   0.623  0.00  0.00           C+0
HETATM   70  O   UNK     0     -10.299  -3.364   0.067  0.00  0.00           O+0
HETATM   71  H   UNK     0      -7.159  -2.441  -2.785  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.919  -4.224  -3.011  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.571  -3.535  -2.743  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.569  -2.062  -1.077  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.659  -2.207   1.294  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.374  -1.419  -0.323  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.497  -0.269  -0.249  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.060   1.396  -0.348  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.967   2.597   2.113  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.372   4.856   2.164  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.181   4.971   0.586  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.749   5.999   0.859  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.440   5.181  -0.825  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.246   3.767  -1.541  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.377   3.813  -0.329  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.977   2.770  -2.752  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.020   3.694  -4.502  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.923   5.224  -4.930  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.116   3.741  -5.920  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.788   0.583  -2.058  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.662   1.033  -4.007  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.252   0.675   3.041  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.316  -0.752   2.755  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.142  -2.928  -0.297  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.360  -0.397   0.665  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.865  -1.565  -0.660  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.155  -2.835   0.928  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.122  -2.238   1.081  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.273  -1.215  -1.385  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.545  -2.350  -0.986  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.568   0.724  -2.378  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.253   1.154  -2.901  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.424  -0.386  -3.437  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.658  -1.770  -1.482  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.334   1.349  -1.162  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.211   1.065  -1.296  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.833   0.355   1.526  0.00  0.00           H+0
HETATM  108  H   UNK     0       9.248   1.914   0.837  0.00  0.00           H+0
HETATM  109  H   UNK     0      11.375   2.043  -0.529  0.00  0.00           H+0
HETATM  110  H   UNK     0      11.734   1.923   1.285  0.00  0.00           H+0
HETATM  111  H   UNK     0      11.868  -0.503   1.103  0.00  0.00           H+0
HETATM  112  H   UNK     0      13.791   0.833  -0.879  0.00  0.00           H+0
HETATM  113  H   UNK     0      16.407  -0.547   0.835  0.00  0.00           H+0
HETATM  114  H   UNK     0      16.202   1.231   0.786  0.00  0.00           H+0
HETATM  115  H   UNK     0      11.603   0.039  -1.940  0.00  0.00           H+0
HETATM  116  H   UNK     0      11.562  -2.630  -1.754  0.00  0.00           H+0
HETATM  117  H   UNK     0      12.496  -2.308  -0.237  0.00  0.00           H+0
HETATM  118  H   UNK     0      13.100  -1.691  -1.828  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.812   1.433   1.370  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.836   2.448   0.924  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.365   2.237  -0.749  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.135   1.106  -0.040  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.810  -1.099   3.039  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.829  -1.494   3.779  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.923  -4.123   2.521  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.412  -2.306   4.382  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.154  -3.930   3.886  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.446  -3.818   4.698  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.042  -2.071  -2.190  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.400   3.885   1.424  0.00  0.00           H+0
HETATM  131  H   UNK     0      -8.249  -2.588   2.545  0.00  0.00           H+0
HETATM  132  H   UNK     0     -10.844  -1.717   2.973  0.00  0.00           H+0
HETATM  133  H   UNK     0     -11.104  -3.179   1.949  0.00  0.00           H+0
HETATM  134  H   UNK     0     -10.178  -3.305   3.454  0.00  0.00           H+0
HETATM  135  H   UNK     0      -8.725  -4.251   1.002  0.00  0.00           H+0
HETATM  136  H   UNK     0     -10.755  -2.480   0.070  0.00  0.00           H+0
CONECT    1    2   71   72   73                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   69   74                                             
CONECT    4    3    5   75   76                                             
CONECT    5    4    6   66   77                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   64   78                                             
CONECT    8    7    9   79                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   80   81   82                                             
CONECT   11    9   12   83   84                                             
CONECT   12   11   13   14   64                                             
CONECT   13   12   85                                                       
CONECT   14   12   15   19   86                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   87   88   89                                             
CONECT   18   16                                                            
CONECT   19   14   20   21   90                                             
CONECT   20   19   91                                                       
CONECT   21   19   22   62                                                  
CONECT   22   21   23   64                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   61                                                  
CONECT   26   25   27   92                                                  
CONECT   27   26   28   93                                                  
CONECT   28   27   29   59                                                  
CONECT   29   28   30   58   94                                             
CONECT   30   29   31   95   96                                             
CONECT   31   30   32   54   97                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   53   98                                             
CONECT   34   33   35   99  100                                             
CONECT   35   34   36   37   38                                             
CONECT   36   35  101  102  103                                             
CONECT   37   35  104                                                       
CONECT   38   35   39   51  105                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   50  106                                             
CONECT   41   40   42  107  108                                             
CONECT   42   41   43  109  110                                             
CONECT   43   42   44   48  111                                             
CONECT   44   43   45  112                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  113  114                                                  
CONECT   47   45                                                            
CONECT   48   43   49   50  115                                             
CONECT   49   48  116  117  118                                             
CONECT   50   48   40                                                       
CONECT   51   38   52   53  119                                             
CONECT   52   51  120  121  122                                             
CONECT   53   51   33                                                       
CONECT   54   31   55   56  123                                             
CONECT   55   54  124                                                       
CONECT   56   54   57   58  125                                             
CONECT   57   56  126  127  128                                             
CONECT   58   56   29                                                       
CONECT   59   28   60   61                                                  
CONECT   60   59  129                                                       
CONECT   61   59   62   25                                                  
CONECT   62   61   63   21                                                  
CONECT   63   62                                                            
CONECT   64   22   65    7   12                                             
CONECT   65   64  130                                                       
CONECT   66    5   67                                                       
CONECT   67   66   68   69  131                                             
CONECT   68   67  132  133  134                                             
CONECT   69   67   70    3  135                                             
CONECT   70   69  136                                                       
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    3                                                            
CONECT   75    4                                                            
CONECT   76    4                                                            
CONECT   77    5                                                            
CONECT   78    7                                                            
CONECT   79    8                                                            
CONECT   80   10                                                            
CONECT   81   10                                                            
CONECT   82   10                                                            
CONECT   83   11                                                            
CONECT   84   11                                                            
CONECT   85   13                                                            
CONECT   86   14                                                            
CONECT   87   17                                                            
CONECT   88   17                                                            
CONECT   89   17                                                            
CONECT   90   19                                                            
CONECT   91   20                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   54                                                            
CONECT  124   55                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   57                                                            
CONECT  129   60                                                            
CONECT  130   65                                                            
CONECT  131   67                                                            
CONECT  132   68                                                            
CONECT  133   68                                                            
CONECT  134   68                                                            
CONECT  135   69                                                            
CONECT  136   70                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  286    0
END
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3D PDB for NP0003337 (P371A1)

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SMILES for NP0003337 (P371A1)
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)N([H])[H])C([H])([H])C4([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])C1([H])[H])[C@]1(O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[C@]1(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[H]
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INCHI for NP0003337 (P371A1)
InChI=1S/C48H66N2O20/c1-18-13-30(69-32-15-28(62-8)37(52)21(4)65-32)48(61)36-35(42(57)44(67-23(6)51)47(48,60)16-18)41(56)34-25(40(36)55)10-9-24(39(34)54)27-14-29(38(53)20(3)63-27)68-33-17-46(7,59)43(22(5)66-33)70-31-12-11-26(19(2)64-31)50-45(49)58/h9-10,13,19-22,26-33,37-38,42-44,52-54,57,59-61H,11-12,14-17H2,1-8H3,(H3,49,50,58)/t19-,20-,21+,22-,26+,27-,28-,29-,30+,31+,32+,33+,37-,38-,42+,43-,44+,46+,47+,48-/m1/s1
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Synonyms
ValueSource
(1S,4AS,5S,6S,12BS)-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9-[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,5S,6R)-5-[(C-hydroxycarbonimidoyl)amino]-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-7,12-dioxo-1,4,4a,5,6,7,12,12b-octahydrotetraphen-5-yl acetic acidGenerator
Chemical FormulaC48H66N2O20
Average Mass991.0500 Da
Monoisotopic Mass990.42089 Da
IUPAC Name(1S,4aS,5S,6S,12bS)-9-[(2R,4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,4a,5,6,7,12,12b-octahydrotetraphen-5-yl acetate
Traditional Name(1S,4aS,5S,6S,12bS)-9-[(2R,4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrotetraphen-5-yl acetate
CAS Registry NumberNot Available
SMILES
CO[C@@H]1C[C@H](O[C@H]2C=C(C)C[C@]3(O)[C@@H](OC(C)=O)[C@@H](O)C4=C(C(=O)C5=C(C(O)=C(C=C5)[C@H]5C[C@@H](O[C@H]6C[C@](C)(O)[C@H](O[C@H]7CC[C@H](NC(N)=O)[C@@H](C)O7)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)C4=O)[C@]23O)O[C@@H](C)[C@H]1O
InChI Identifier
InChI=1S/C48H66N2O20/c1-18-13-30(69-32-15-28(62-8)37(52)21(4)65-32)48(61)36-35(42(57)44(67-23(6)51)47(48,60)16-18)41(56)34-25(40(36)55)10-9-24(39(34)54)27-14-29(38(53)20(3)63-27)68-33-17-46(7,59)43(22(5)66-33)70-31-12-11-26(19(2)64-31)50-45(49)58/h9-10,13,19-22,26-33,37-38,42-44,52-54,57,59-61H,11-12,14-17H2,1-8H3,(H3,49,50,58)/t19-,20-,21+,22-,26+,27-,28-,29-,30+,31+,32+,33+,37-,38-,42+,43-,44+,46+,47+,48-/m1/s1
InChI KeyXZVHWZBYXIKFDW-YACLHCDYSA-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
StreptomycesNPAtlas
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
logP0.19ALOGPS
logP-0.18ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)7.78ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area331.01 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity238.93 m³·mol⁻¹ChemAxon
Polarizability103.6 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA001674  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8030307  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9854602  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Uesato S, Tokunaga T, Mizuno Y, Fujioka H, Kada S, Kuwajima H: Absolute stereochemistry of gastric antisecretory compound P371A1 and its congener P371A2 from streptomyces species P371. J Nat Prod. 2000 Jun;63(6):787-92. doi: 10.1021/np990533p. [PubMed:10869202  ]