NP-MRD: Showing NP-Card for Hygrobafilomycin (NP0009299)

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Record Information

Version

2.0

Created at

2020-12-09 06:42:51 UTC

Updated at

2021-07-15 17:02:52 UTC

NP-MRD ID

NP0009299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hygrobafilomycin

Provided By

NPAtlas

Description

Hygrobafilomycin is found in Streptomyces varsoviensis. Hygrobafilomycin was first documented in 2010 (PMID: 20551984).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

114116  0  0  0  0            999 V2000
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M  END

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012120313D          

114116  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0009299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(=O)OC2=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H60O12/c1-22(2)38-28(8)33(51-34(43)16-15-31-20-35(44)52-41(31)48)21-42(49,54-38)30(10)37(46)29(9)39-32(50-11)14-12-13-23(3)17-25(5)36(45)26(6)18-24(4)19-27(7)40(47)53-39/h12-16,18-20,22,25-26,28-30,32-33,36-39,45-46,49H,17,21H2,1-11H3/b14-12-,16-15+,23-13-,24-18-,27-19-/t25-,26+,28-,29-,30-,32-,33+,36-,37+,38+,39+,42+/m0/s1

> <INCHI_KEY>
NCGWSFZKZKXDRF-VNTSWHCWSA-N

> <FORMULA>
C42H60O12

> <MOLECULAR_WEIGHT>
756.93

> <EXACT_MASS>
756.408477372

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
83.13995662218005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-3-(2,5-dioxo-2,5-dihydrofuran-3-yl)prop-2-enoate

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
7.302902051999999

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.561373798259314

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.68823574610888

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344319165879264

> <JCHEM_POLAR_SURFACE_AREA>
175.11999999999998

> <JCHEM_REFRACTIVITY>
206.3939000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl (2E)-3-(2,5-dioxofuran-3-yl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
   -2.8205    2.0796    3.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    2.1298    2.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    1.1700    1.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1066    2.1287    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    2.4087    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5107    1.9357    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891    1.0996    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5484    0.8195    1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6258    0.5344   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2544   -0.7139   -1.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7203   -0.3249   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2742   -1.9966   -0.4889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4493   -2.0125    0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -3.0307   -0.9729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8238   -3.8271    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801   -2.2346   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2122   -0.8258   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088   -1.5598    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -1.8512    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -1.8181    3.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277   -1.9559    1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -2.9620    1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3062    0.4691    0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0754    1.0344    1.5852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0065    0.8479    3.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.7634    0.7784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9531    1.3995   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    1.5433    1.3850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9701    3.0423    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    1.4445    0.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5403    2.2216    1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    0.0881    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.3127   -0.2724 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2462   -0.8495   -0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4966   -1.0872    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -0.1466    0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684   -2.3064   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9218   -3.3252   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218   -4.5303   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832   -5.5951   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289   -6.6118   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008   -7.7431   -2.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4511   -6.1197   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0280   -4.8656   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7079   -4.1067    0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    1.0763   -1.5734 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5542    1.0797   -2.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    2.3742   -1.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6080    3.4445   -2.2268 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8036    3.0998   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    4.0571   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    2.1187   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    2.8425    4.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    2.4151    3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    1.0723    3.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821    0.6535    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.5699   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    3.2476   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    2.3294    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4810    0.4794    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989    1.8365    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1471    0.2360    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908    1.4195   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    0.6548   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8761   -1.0194   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3458   -0.7031   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8171    0.7542   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9861   -0.8432   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2123   -2.5353   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3803   -1.9605    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5728   -3.6930   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -3.2764    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -4.2509    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4889   -4.7381    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -2.2087   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    0.1676   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -0.6848   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -1.4136   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -0.9927    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -2.4161    3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -2.3088    3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.8214    3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    0.8711   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    2.1789    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.1506    3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    0.3651    3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.7722    3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -0.2896    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    0.8929   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    1.2748    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    3.3242    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    3.5799    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    3.3549    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    1.7005    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -0.6038   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -0.3446    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.0525    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364   -2.3650    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572   -3.2593   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   -5.6975   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    0.4889   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007    1.1307   -3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    0.0808   -2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    1.8171   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    2.7864   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    4.2955   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299    3.0010   -4.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    3.9339   -3.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    2.2173   -3.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    3.5210   -3.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423    4.0955   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644    5.1330   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 35 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 50 54  1  0
 25  3  1  0
 54 32  1  0
 46 41  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  1
  4 59  1  0
  5 60  1  0
  6 61  1  0
  8 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  6
 11 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  6
 13 72  1  0
 14 73  1  6
 15 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  0
 18 78  1  0
 18 79  1  0
 18 80  1  0
 19 81  1  0
 21 82  1  0
 21 83  1  0
 21 84  1  0
 25 85  1  6
 26 86  1  1
 27 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  6
 29 91  1  0
 30 92  1  1
 31 93  1  0
 31 94  1  0
 31 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  1
 39100  1  0
 40101  1  0
 42102  1  0
 48103  1  6
 49104  1  0
 49105  1  0
 49106  1  0
 50107  1  1
 51108  1  1
 52109  1  0
 52110  1  0
 52111  1  0
 53112  1  0
 53113  1  0
 53114  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.821   2.080   3.473  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.045   2.130   2.350  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.506   1.170   1.378  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.107   2.129   0.352  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.382   2.409   0.207  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.511   1.936   0.903  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.489   1.100   0.500  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.548   0.820   1.561  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.626   0.534  -0.815  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.254  -0.714  -1.196  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.720  -0.325  -1.574  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.274  -1.997  -0.489  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.449  -2.013   0.857  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.192  -3.031  -0.973  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.824  -3.827   0.234  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.080  -2.235  -1.559  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.152  -1.516  -0.807  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.212  -0.826  -1.735  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.209  -1.560   0.604  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.385  -1.851   1.606  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.883  -1.818   3.010  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.928  -1.956   1.376  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.350  -2.962   1.763  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.251  -0.907   0.729  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.306   0.469   0.879  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.075   1.034   1.585  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.007   0.848   3.035  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.171   0.763   0.778  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.953   1.399  -0.472  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.324   1.543   1.385  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.970   3.042   1.354  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.588   1.444   0.604  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.540   2.222   1.314  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.176   0.088   0.444  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.514   0.313  -0.272  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.246  -0.850  -0.473  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.497  -1.087   0.097  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.929  -0.147   0.826  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.268  -2.306  -0.109  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.922  -3.325  -0.830  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.722  -4.530  -1.013  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.383  -5.595  -1.753  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.429  -6.612  -1.702  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.501  -7.743  -2.249  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.451  -6.120  -0.882  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.028  -4.866  -0.466  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.708  -4.107   0.303  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.275   1.076  -1.573  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.554   1.080  -2.328  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.692   2.374  -1.192  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.608   3.445  -2.227  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.804   3.100  -3.438  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.950   4.057  -2.572  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.432   2.119  -0.607  0.00  0.00           O+0
HETATM   55  H   UNK     0      -2.396   2.842   4.185  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.885   2.415   3.322  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.827   1.072   3.905  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.282   0.654   1.896  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.313   2.570  -0.281  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.478   3.248  -0.572  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.778   2.329   1.935  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.481   0.479   1.114  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.799   1.837   1.994  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.147   0.236   2.392  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.191   1.420  -1.389  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.636   0.655  -1.366  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.876  -1.019  -2.274  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.346  -0.703  -0.726  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.817   0.754  -1.643  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.986  -0.843  -2.517  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.212  -2.535  -0.881  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.380  -1.960   1.176  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.573  -3.693  -1.742  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.995  -3.276   1.173  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.793  -4.251   0.170  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.489  -4.738   0.285  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.942  -2.209  -2.625  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.855   0.168  -1.435  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.686  -0.685  -2.750  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.304  -1.414  -1.932  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.085  -0.993   1.122  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.827  -2.416   3.110  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.184  -2.309   3.715  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.143  -0.821   3.373  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.141   0.871  -0.165  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.188   2.179   1.447  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.717   0.151   3.496  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.006   0.365   3.331  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.000   1.772   3.640  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.425  -0.290   0.683  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.375   0.893  -1.198  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.551   1.275   2.426  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.301   3.324   2.188  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.938   3.580   1.542  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.632   3.355   0.353  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.808   1.700   2.119  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.598  -0.604  -0.189  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.378  -0.345   1.427  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.043   1.052   0.401  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.236  -2.365   0.400  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.957  -3.259  -1.331  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.465  -5.697  -2.312  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.478   0.489  -2.112  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.301   1.131  -3.425  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.077   0.081  -2.228  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.285   1.817  -2.012  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.310   2.786  -0.342  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.043   4.295  -1.718  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.430   3.001  -4.359  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.088   3.934  -3.695  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.192   2.217  -3.243  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.368   3.521  -3.457  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.642   4.096  -1.735  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.764   5.133  -2.866  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   25   58                                             
CONECT    4    3    5   59                                                  
CONECT    5    4    6   60                                                  
CONECT    6    5    7   61                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   62   63   64                                             
CONECT    9    7   10   65   66                                             
CONECT   10    9   11   12   67                                             
CONECT   11   10   68   69   70                                             
CONECT   12   10   13   14   71                                             
CONECT   13   12   72                                                       
CONECT   14   12   15   16   73                                             
CONECT   15   14   74   75   76                                             
CONECT   16   14   17   77                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   78   79   80                                             
CONECT   19   17   20   81                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   82   83   84                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26    3   85                                             
CONECT   26   25   27   28   86                                             
CONECT   27   26   87   88   89                                             
CONECT   28   26   29   30   90                                             
CONECT   29   28   91                                                       
CONECT   30   28   31   32   92                                             
CONECT   31   30   93   94   95                                             
CONECT   32   30   33   34   54                                             
CONECT   33   32   96                                                       
CONECT   34   32   35   97   98                                             
CONECT   35   34   36   48   99                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  100                                                  
CONECT   40   39   41  101                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43  102                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   41                                                  
CONECT   47   46                                                            
CONECT   48   35   49   50  103                                             
CONECT   49   48  104  105  106                                             
CONECT   50   48   51   54  107                                             
CONECT   51   50   52   53  108                                             
CONECT   52   51  109  110  111                                             
CONECT   53   51  112  113  114                                             
CONECT   54   50   32                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   21                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   42                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   52                                                            
CONECT  110   52                                                            
CONECT  111   52                                                            
CONECT  112   53                                                            
CONECT  113   53                                                            
CONECT  114   53                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  232    0
END

RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
   -2.8205    2.0796    3.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₂H₆₀O₁₂

Average Mass

756.9300 Da

Monoisotopic Mass

756.40848 Da

IUPAC Name

(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-3-(2,5-dioxo-2,5-dihydrofuran-3-yl)prop-2-enoate

Traditional Name

(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl (2E)-3-(2,5-dioxofuran-3-yl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(\C)/C=C(C)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\C=C\C2=CC(=O)OC2=O)[C@H](C)[C@H](O1)C(C)C

InChI Identifier

InChI=1S/C42H60O12/c1-22(2)38-28(8)33(51-34(43)16-15-31-20-35(44)52-41(31)48)21-42(49,54-38)30(10)37(46)29(9)39-32(50-11)14-12-13-23(3)17-25(5)36(45)26(6)18-24(4)19-27(7)40(47)53-39/h12-16,18-20,22,25-26,28-30,32-33,36-39,45-46,49H,17,21H2,1-11H3/b14-12-,16-15+,23-13-,24-18-,27-19-/t25-,26+,28-,29-,30-,32-,33+,36-,37+,38+,39+,42+/m0/s1

InChI Key

NCGWSFZKZKXDRF-VNTSWHCWSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces varsoviensis	NPAtlas	20551984

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.55	ALOGPS
logP	7.3	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	206.39 m³·mol⁻¹	ChemAxon
Polarizability	83.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Tchize Ndejouong Ble S, Sattler I, Maier A, Kelter G, Menzel KD, Fiebig HH, Hertweck C: Hygrobafilomycin, a cytotoxic and antifungal macrolide bearing a unique monoalkylmaleic anhydride moiety, from Streptomyces varsoviensis. J Antibiot (Tokyo). 2010 Jul;63(7):359-63. doi: 10.1038/ja.2010.52. Epub 2010 Jun 16. [PubMed:20551984 ]

Showing NP-Card for Hygrobafilomycin (NP0009299)

MOL for NP0009299 (Hygrobafilomycin)

3D MOL for NP0009299 (Hygrobafilomycin)

3D SDF for NP0009299 (Hygrobafilomycin)

3D-SDF for NP0009299 (Hygrobafilomycin)

PDB for NP0009299 (Hygrobafilomycin)

3D PDB for NP0009299 (Hygrobafilomycin)

SMILES for NP0009299 (Hygrobafilomycin)

INCHI for NP0009299 (Hygrobafilomycin)

Structure for NP0009299 (Hygrobafilomycin)

3D Structure for NP0009299 (Hygrobafilomycin)