Np mrd loader

Showing NP-Card for Stachybocin B (NP0023038)

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Record Information
Version2.0
Created at2021-01-06 08:10:17 UTC
Updated at2021-07-15 17:40:40 UTC
NP-MRD IDNP0023038
Secondary Accession NumbersNone
Natural Product Identification
Common NameStachybocin B
Provided ByNPAtlasNPAtlas Logo
DescriptionStachybocin B is also known as STB b. Stachybocin B is found in Stachybotrys and Stachybotrys sp. M6222. Based on a literature review very few articles have been published on Stachybocin B.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023038 (Stachybocin B)


  Mrv1652307042108133D          

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M  END
Download

3D MOL for NP0023038 (Stachybocin B)

     RDKit          3D

135144  0  0  0  0  0  0  0  0999 V2000
   -6.7195    1.8782   -3.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4171    1.9173    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5125   -0.2333   -0.3766 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0023038 (Stachybocin B)


  Mrv1652307042108133D          

135144  0  0  0  0            999 V2000
   -6.7195    1.8782   -3.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0374    1.5868   -2.7818 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -11.4171    1.9173    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N1C(=O)C2=C([H])C(O[H])=C3C(O[C@]4(C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]43C([H])([H])[H])=C2C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@@]2(O3)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-35(55)19-28-32(41(30)64-51)24-53(44(28)60)18-10-9-11-34(46(62)63)54-25-33-29(45(54)61)20-36(56)31-22-52(65-42(31)33)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38-,39+,40-,43-,49+,50+,51-,52-/m1/s1

> <INCHI_KEY>
ZRTGPZGAMCJZNA-CRDDFVEESA-N

> <FORMULA>
C52H70N2O11

> <MOLECULAR_WEIGHT>
899.135

> <EXACT_MASS>
898.497961082

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
100.31077263181601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-[(2R,2'R,4'aR,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]-2-[(2R,2'R,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoic acid

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
6.46697988666667

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.644031142120376

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0274046321119443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.16188436235813

> <JCHEM_POLAR_SURFACE_AREA>
197.52999999999997

> <JCHEM_REFRACTIVITY>
243.27500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-[(2R,2'R,4'aR,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]-2-[(2R,2'R,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023038 (Stachybocin B)

     RDKit          3D

135144  0  0  0  0  0  0  0  0999 V2000
   -6.7195    1.8782   -3.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0374    1.5868   -2.7818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3411    2.7512   -1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3075    2.5089   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1556    1.1868   -0.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2085    1.0049    0.9315 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4171    1.9173    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6272    1.4819    2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6400   -0.4180    1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9982   -0.6164    2.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5436   -1.3852    0.8343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4314   -1.1852    1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0427   -1.2844   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0843    0.1008   -1.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2194    0.1862   -2.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8002    0.3637   -1.9187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3681   -0.8378   -2.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930   -1.2623   -1.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670   -2.3566   -2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6037   -3.3009   -3.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -2.5297   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -1.5545   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -0.4537   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812   -0.3223   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    0.7078   -1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    0.4380    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -0.2282    1.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    0.2137    2.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3981    1.5489    2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    1.5667    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    0.5905    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    0.6883   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -0.2333   -0.3766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    0.1094    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -1.1025   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -2.0950   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -3.3287   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045   -3.5711   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104   -4.7962   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784   -2.5827    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -1.3683    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -0.5029    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2029   -1.0592    0.8665 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9780   -2.4964    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -0.9776    2.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5859   -1.3662    3.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544    0.4067    2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1159    0.9619    1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    0.0790    0.4762 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2466    0.8220   -0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2383    1.6001    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1182   -0.2102   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5709    1.6992   -1.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2276    2.9576   -1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308    1.9389   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    0.9643   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280   -0.3062   -0.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1682   -1.1536   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -1.5686   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -2.1899   -1.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    0.3663    3.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    0.7650    4.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    0.0700    3.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.4114    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -2.2346    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    1.6576   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6699    2.9821   -3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6157    1.2893   -4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7789    1.4186   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3950    3.2123   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7801    3.5627   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3609    2.7169   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1052    3.2938   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1367    1.2117    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0910    1.7389    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0700    2.9642    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9163    1.7008   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2179    1.1142    3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6132    1.0370    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4973    2.5733    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5333   -0.6904    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9555   -1.6137    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8869   -2.4073    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8875   -2.0291    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7044   -1.9771   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0504   -1.7670   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1411   -0.3207   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4663    1.1944   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8851   -0.3794   -3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0621   -1.6816   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0999   -0.6365   -3.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -4.1016   -3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -3.3615   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    0.6512    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    1.4296    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -0.5439    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    2.3202    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    1.8164    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920    2.6049    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    1.3656   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -0.4263    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.9149    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.5087   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    1.7117   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    0.3078    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    0.9875   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -4.0869   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -5.5625   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115   -2.9534   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091   -3.1372    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5247   -1.7243    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306   -0.9039    4.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729   -0.9215    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744   -2.4437    3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2345    1.0408    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5911    0.3302    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1126    1.0474    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8142    1.9814    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8340   -0.8440    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7837    2.4646    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9882    2.0106   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8012    0.9261    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7360   -0.4014   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2380   -1.1220   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1444    0.2142   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63135  1  0
M  END
Download

PDB for NP0023038 (Stachybocin 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      -6.720   1.878  -3.493  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.037   1.587  -2.782  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.341   2.751  -1.902  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.307   2.509  -0.799  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.156   1.187  -0.099  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.209   1.005   0.932  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.417   1.917   0.684  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.627   1.482   2.270  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.640  -0.418   1.142  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.998  -0.616   2.484  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.544  -1.385   0.834  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.431  -1.185   1.662  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.043  -1.284  -0.590  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.084   0.101  -1.142  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.219   0.186  -2.136  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.800   0.364  -1.919  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.368  -0.838  -2.681  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.093  -1.262  -1.996  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.267  -2.357  -2.156  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.604  -3.301  -3.123  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.134  -2.530  -1.390  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.846  -1.555  -0.439  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.647  -0.454  -0.256  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.781  -0.322  -1.053  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.738   0.708  -1.044  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.106   0.438   0.818  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.923  -0.228   1.307  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.033   0.214   2.389  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.398   1.549   2.082  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.561   1.567   0.846  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.594   0.591   0.905  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.388   0.688  -0.381  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.513  -0.233  -0.377  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.809   0.109   0.130  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.641  -1.103  -0.024  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.894  -2.095  -0.603  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.491  -3.329  -0.844  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.805  -3.571  -0.517  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.410  -4.796  -0.753  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.578  -2.583   0.069  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.986  -1.368   0.305  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.902  -0.503   0.893  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.203  -1.059   0.867  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.978  -2.496   0.541  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.739  -0.978   2.274  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.586  -1.366   3.208  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.154   0.407   2.665  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.116   0.962   1.672  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.347   0.079   0.476  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.247   0.822  -0.467  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.238   1.600   0.413  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.118  -0.210  -1.197  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.571   1.699  -1.442  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.228   2.958  -1.402  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.131   1.939  -1.279  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.330   0.964  -0.529  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.028  -0.306  -0.138  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.168  -1.154  -1.363  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.560  -1.569  -0.831  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.595  -2.190  -1.347  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.784   0.366   3.655  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.195   0.765   4.683  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.122   0.070   3.698  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.769  -1.411   0.538  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.815  -2.235   0.686  0.00  0.00           O+0
HETATM   66  H   UNK     0      -5.924   1.658  -2.759  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.670   2.982  -3.686  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.616   1.289  -4.418  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.779   1.419  -3.582  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.395   3.212  -1.512  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.780   3.563  -2.555  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.361   2.717  -1.113  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.105   3.294  -0.010  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.137   1.212   0.386  0.00  0.00           H+0
HETATM   75  H   UNK     0     -12.091   1.739   1.572  0.00  0.00           H+0
HETATM   76  H   UNK     0     -11.070   2.964   0.787  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.916   1.701  -0.260  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.218   1.114   3.121  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.613   1.037   2.363  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.497   2.573   2.274  0.00  0.00           H+0
HETATM   81  H   UNK     0     -11.533  -0.690   0.549  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.956  -1.614   2.621  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.887  -2.407   1.013  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.888  -2.029   1.579  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.704  -1.977  -1.190  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.050  -1.767  -0.604  0.00  0.00           H+0
HETATM   87  H   UNK     0     -11.141  -0.321  -1.786  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.466   1.194  -2.462  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.885  -0.379  -3.048  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.062  -1.682  -2.669  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.100  -0.637  -3.741  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.000  -4.102  -3.240  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.472  -3.361  -1.485  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.849   0.651   1.585  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.797   1.430   0.368  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.222  -0.544   2.488  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.204   2.320   1.928  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.762   1.816   2.935  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.192   2.605   0.716  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.174   1.366  -0.079  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.266  -0.426   1.121  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.236   0.915   1.754  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.786   0.509  -1.269  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.794   1.712  -0.446  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.690   0.308   1.218  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.247   0.988  -0.396  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.874  -4.087  -1.301  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.899  -5.563  -1.179  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.711  -2.953  -0.130  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.009  -3.137   1.474  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.525  -1.724   2.409  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.731  -0.904   4.211  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.673  -0.922   2.764  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.474  -2.444   3.315  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.235   1.041   2.808  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.591   0.330   3.694  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.113   1.047   2.195  0.00  0.00           H+0
HETATM  118  H   UNK     0       9.814   1.981   1.421  0.00  0.00           H+0
HETATM  119  H   UNK     0      10.834  -0.844   0.839  0.00  0.00           H+0
HETATM  120  H   UNK     0      11.784   2.465   0.892  0.00  0.00           H+0
HETATM  121  H   UNK     0      12.988   2.011  -0.326  0.00  0.00           H+0
HETATM  122  H   UNK     0      12.801   0.926   1.060  0.00  0.00           H+0
HETATM  123  H   UNK     0      11.736  -0.401  -2.224  0.00  0.00           H+0
HETATM  124  H   UNK     0      12.238  -1.122  -0.602  0.00  0.00           H+0
HETATM  125  H   UNK     0      13.144   0.214  -1.348  0.00  0.00           H+0
HETATM  126  H   UNK     0      10.801   1.341  -2.491  0.00  0.00           H+0
HETATM  127  H   UNK     0      12.047   2.947  -1.931  0.00  0.00           H+0
HETATM  128  H   UNK     0       8.673   2.037  -2.312  0.00  0.00           H+0
HETATM  129  H   UNK     0       8.940   2.962  -0.834  0.00  0.00           H+0
HETATM  130  H   UNK     0       7.396   0.647  -1.083  0.00  0.00           H+0
HETATM  131  H   UNK     0       7.923   1.399   0.432  0.00  0.00           H+0
HETATM  132  H   UNK     0       9.346  -0.550  -2.301  0.00  0.00           H+0
HETATM  133  H   UNK     0       9.976  -1.891  -1.322  0.00  0.00           H+0
HETATM  134  H   UNK     0       8.156  -1.619  -1.561  0.00  0.00           H+0
HETATM  135  H   UNK     0      -4.527  -0.708   4.204  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3   16   69                                             
CONECT    3    2    4   70   71                                             
CONECT    4    3    5   72   73                                             
CONECT    5    4    6   14   74                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   75   76   77                                             
CONECT    8    6   78   79   80                                             
CONECT    9    6   10   11   81                                             
CONECT   10    9   82                                                       
CONECT   11    9   12   13   83                                             
CONECT   12   11   84                                                       
CONECT   13   11   14   85   86                                             
CONECT   14   13   15   16    5                                             
CONECT   15   14   87   88   89                                             
CONECT   16   14   17    2   25                                             
CONECT   17   16   18   90   91                                             
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   92                                                       
CONECT   21   19   22   93                                                  
CONECT   22   21   23   64                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25   18                                                  
CONECT   25   24   16                                                       
CONECT   26   23   27   94   95                                             
CONECT   27   26   28   64                                                  
CONECT   28   27   29   61   96                                             
CONECT   29   28   30   97   98                                             
CONECT   30   29   31   99  100                                             
CONECT   31   30   32  101  102                                             
CONECT   32   31   33  103  104                                             
CONECT   33   32   34   59                                                  
CONECT   34   33   35  105  106                                             
CONECT   35   34   36   41                                                  
CONECT   36   35   37   59                                                  
CONECT   37   36   38  107                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38  108                                                       
CONECT   40   38   41   44                                                  
CONECT   41   40   42   35                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45   57                                             
CONECT   44   43   40  109  110                                             
CONECT   45   43   46   47  111                                             
CONECT   46   45  112  113  114                                             
CONECT   47   45   48  115  116                                             
CONECT   48   47   49  117  118                                             
CONECT   49   48   50   57  119                                             
CONECT   50   49   51   52   53                                             
CONECT   51   50  120  121  122                                             
CONECT   52   50  123  124  125                                             
CONECT   53   50   54   55  126                                             
CONECT   54   53  127                                                       
CONECT   55   53   56  128  129                                             
CONECT   56   55   57  130  131                                             
CONECT   57   56   58   43   49                                             
CONECT   58   57  132  133  134                                             
CONECT   59   36   60   33                                                  
CONECT   60   59                                                            
CONECT   61   28   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61  135                                                       
CONECT   64   27   65   22                                                  
CONECT   65   64                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    8                                                            
CONECT   81    9                                                            
CONECT   82   10                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   13                                                            
CONECT   87   15                                                            
CONECT   88   15                                                            
CONECT   89   15                                                            
CONECT   90   17                                                            
CONECT   91   17                                                            
CONECT   92   20                                                            
CONECT   93   21                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   32                                                            
CONECT  105   34                                                            
CONECT  106   34                                                            
CONECT  107   37                                                            
CONECT  108   39                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   52                                                            
CONECT  126   53                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   55                                                            
CONECT  130   56                                                            
CONECT  131   56                                                            
CONECT  132   58                                                            
CONECT  133   58                                                            
CONECT  134   58                                                            
CONECT  135   63                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  288    0
END
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3D PDB for NP0023038 (Stachybocin B)

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SMILES for NP0023038 (Stachybocin B)
[H]OC(=O)[C@@]([H])(N1C(=O)C2=C([H])C(O[H])=C3C(O[C@]4(C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]43C([H])([H])[H])=C2C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@@]2(O3)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C1([H])[H]
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INCHI for NP0023038 (Stachybocin B)
InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-35(55)19-28-32(41(30)64-51)24-53(44(28)60)18-10-9-11-34(46(62)63)54-25-33-29(45(54)61)20-36(56)31-22-52(65-42(31)33)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38-,39+,40-,43-,49+,50+,51-,52-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
STB bMeSH
(2S)-2-[(2R,2'r,6's,7'r,8'AS)-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]-6-[(2R,2'r,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoateGenerator
Chemical FormulaC52H70N2O11
Average Mass899.1350 Da
Monoisotopic Mass898.49796 Da
IUPAC Name(2S)-6-[(2R,2'R,4'aR,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]-2-[(2R,2'R,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoic acid
Traditional Name(2S)-6-[(2R,2'R,4'aR,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]-2-[(2R,2'R,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoic acid
CAS Registry NumberNot Available
SMILES
C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]11CC2=C(O)C=C3C(=O)N(CCCC[C@H](N4CC5=C6O[C@]7(CC6=C(O)C=C5C4=O)[C@H](C)CCC4C(C)(C)[C@H](O)[C@H](O)C[C@]74C)C(O)=O)CC3=C2O1
InChI Identifier
InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-35(55)19-28-32(41(30)64-51)24-53(44(28)60)18-10-9-11-34(46(62)63)54-25-33-29(45(54)61)20-36(56)31-22-52(65-42(31)33)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38?,39?,40-,43-,49+,50+,51-,52-/m1/s1
InChI KeyZRTGPZGAMCJZNA-CRDDFVEESA-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
StachybotrysNPAtlas
Stachybotrys sp. M6222-
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
logP5.21ALOGPS
logP6.47ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.03ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area197.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity243.28 m³·mol⁻¹ChemAxon
Polarizability100.31 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA010350  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00016148  
Chemspider ID8685359  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10509958  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References