NP-MRD: Showing NP-Card for Milbemycin J (NP0021972)

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Record Information

Version

2.0

Created at

2021-01-06 07:12:37 UTC

Updated at

2021-07-15 17:37:48 UTC

NP-MRD ID

NP0021972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Milbemycin J

Provided By

NPAtlas

Description

Milbemycin J is found in Streptomyces and Streptomyces hygroscopicus subsp. aureolacrimosus Rf-107.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108033D          

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M  END

     RDKit          3D

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    5.5292    0.8330    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    3.0648    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    2.5748   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    2.9132    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    2.4291   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    1.1638   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 24 27  1  0
 27 28  1  1
 10 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 30 38  1  0
 25  2  1  0
 37 30  1  0
 27  4  1  0
 38  8  1  0
 27 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  6
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  6
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  1
 28 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  6
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  1
 36 76  1  0
 36 77  1  0
 36 78  1  0
 38 79  1  0
 38 80  1  0
M  END


  Mrv1652307042108033D          

 80 84  0  0  0  0            999 V2000
   -4.3370    4.9688   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    3.7009   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922    3.1280   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    1.8776   -0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3887    2.3132    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    3.4342    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    1.6930    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    1.5138    1.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4031    0.3218    2.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6292   -0.9509    1.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3820   -1.7917    1.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5090   -3.2193    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -3.8678    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -5.2638    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -3.2786   -0.8361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5451   -2.6924   -1.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5373   -2.9679   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -1.3057   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.5215   -2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -0.4072   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    0.0598   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -0.1687   -0.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5802    1.1590   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624    1.5912    0.6495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4393    3.0574    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784    3.7488    1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.9281    0.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6702    0.2157    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.8065    0.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    0.4596    0.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3121    0.5306   -1.3540 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5796   -0.2438   -1.4914 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4952    0.0999   -0.3672 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1052   -1.1649    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    0.9856    0.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0875    2.4452    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    0.7113    1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    1.4289    0.0336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2969    4.7582   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    5.7338   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    5.3434   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    3.6140   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.4953   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    2.3756    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    0.1653    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.5470    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -1.5338    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -1.2593    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.6355    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -3.7530    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -5.7874   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -5.8825    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -5.2717    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -4.1343   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -2.6070   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -3.2718   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.4669    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -4.0741   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -2.7219   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.8381   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    0.0392   -3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -0.6793   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720   -0.5243   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.7898    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    1.2645    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    0.7154    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    1.5632   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.0285   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -1.3388   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -0.0082   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    0.6705   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -1.5869    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567   -1.9219   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361   -0.9282    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.8330    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    3.0648    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    2.5748   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    2.9132    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    2.4291   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    1.1638   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 10 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 25  2  1  0  0  0  0
 37 30  1  0  0  0  0
 27  4  1  0  0  0  0
 38  8  1  0  0  0  0
 27 21  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  6  0  0  0
  8 44  1  1  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  6  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 24 65  1  1  0  0  0
 28 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  6  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  1  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12\C3=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/C([H])([H])[C@@]4([H])O[C@]5(O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]1([H])C([H])=C(C(=O)[C@@]2([H])OC3([H])[H])C([H])([H])[H])C4([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-26,28,34H,10-13,15-17H2,1-5H3/b7-6-,19-9-,23-8-/t18-,20-,22+,24+,25-,26-,28+,30-,31+/m0/s1

> <INCHI_KEY>
CZHVEYHEDZMISR-UDKRPFRHSA-N

> <FORMULA>
C31H42O7

> <MOLECULAR_WEIGHT>
526.67

> <EXACT_MASS>
526.293053692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.45159464138655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4'S,5S,6R,8'R,10'Z,13'R,14'Z,16'Z,20'S,24'S)-24'-hydroxy-5,6,11',13',22'-pentamethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraene-2',21'-dione

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.774226722999999

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.322615487000892

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.493972139450577

> <JCHEM_PKA_STRONGEST_BASIC>
-3.84255528513939

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
146.3807

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4'S,5S,6R,8'R,10'Z,13'R,14'Z,16'Z,20'S,24'S)-24'-hydroxy-5,6,11',13',22'-pentamethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraene-2',21'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -4.3370    4.9688   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    3.7009   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922    3.1280   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    1.8776   -0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3887    2.3132    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    3.4342    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    1.6930    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    1.5138    1.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4031    0.3218    2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.9509    1.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3820   -1.7917    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -3.2193    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -3.8678    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -5.2638    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -3.2786   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -2.6924   -1.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5373   -2.9679   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -1.3057   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.5215   -2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -0.4072   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    0.0598   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -0.1687   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    1.1590   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624    1.5912    0.6495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4393    3.0574    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784    3.7488    1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.9281    0.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6702    0.2157    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.8065    0.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    0.4596    0.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3121    0.5306   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -0.2438   -1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952    0.0999   -0.3672 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1052   -1.1649    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    0.9856    0.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0875    2.4452    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    0.7113    1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    1.4289    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969    4.7582   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    5.7338   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    5.3434   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    3.6140   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.4953   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    2.3756    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    0.1653    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.5470    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -1.5338    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -1.2593    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.6355    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -3.7530    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -5.7874   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -5.8825    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -5.2717    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -4.1343   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -2.6070   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -3.2718   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.4669    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -4.0741   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -2.7219   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.8381   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    0.0392   -3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -0.6793   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720   -0.5243   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.7898    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    1.2645    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    0.7154    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    1.5632   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.0285   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -1.3388   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -0.0082   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    0.6705   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -1.5869    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567   -1.9219   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361   -0.9282    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.8330    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    3.0648    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    2.5748   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    2.9132    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    2.4291   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    1.1638   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 24 27  1  0
 27 28  1  1
 10 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 30 38  1  0
 25  2  1  0
 37 30  1  0
 27  4  1  0
 38  8  1  0
 27 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  6
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  6
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  1
 28 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  6
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  1
 36 76  1  0
 36 77  1  0
 36 78  1  0
 38 79  1  0
 38 80  1  0
M  END

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      -4.337   4.969  -1.141  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.787   3.701  -0.541  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.692   3.128  -1.016  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.186   1.878  -0.390  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.389   2.313   0.830  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.815   3.434   1.302  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.380   1.693   1.404  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.974   1.514   1.392  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.403   0.322   2.224  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.629  -0.951   1.497  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.382  -1.792   1.583  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.509  -3.219   1.445  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.089  -3.868   0.471  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.599  -5.264   0.785  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.210  -3.279  -0.836  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.545  -2.692  -1.242  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.537  -2.968  -0.180  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.265  -1.306  -1.605  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.023  -0.522  -2.340  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.403  -0.407  -2.049  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.886   0.060  -0.924  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.267  -0.169  -0.313  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.580   1.159  -0.036  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.462   1.591   0.650  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.439   3.057   0.576  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.978   3.749   1.467  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.247   0.928   0.034  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.670   0.216   1.122  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.170  -0.807   0.242  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.721   0.460   0.038  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.312   0.531  -1.354  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.580  -0.244  -1.491  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.495   0.100  -0.367  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.105  -1.165   0.205  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.902   0.986   0.681  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.088   2.445   0.316  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.615   0.711   1.030  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.556   1.429   0.034  0.00  0.00           C+0
HETATM   39  H   UNK     0      -5.297   4.758  -1.666  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.507   5.734  -0.376  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.613   5.343  -1.883  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.213   3.614  -1.858  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.452   1.495  -1.087  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.539   2.376   1.901  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.549   0.165   2.952  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.265   0.547   2.904  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.405  -1.534   2.084  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.402  -1.259   1.078  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.070  -1.636   2.683  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.132  -3.753   2.198  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.920  -5.787  -0.138  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.272  -5.883   1.161  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.342  -5.272   1.593  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.023  -4.134  -1.576  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.643  -2.607  -1.130  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.966  -3.272  -2.140  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.421  -2.467   0.773  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.569  -4.074  -0.039  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.566  -2.722  -0.587  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.308  -0.838  -1.257  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.547   0.039  -3.206  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.150  -0.679  -2.804  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.972  -0.524  -1.079  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.196  -0.790   0.580  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.620   1.264   1.711  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.808   0.715   1.966  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.370   1.563  -1.697  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.553   0.029  -2.024  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.333  -1.339  -1.531  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.014  -0.008  -2.485  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.364   0.671  -0.813  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.545  -1.587   1.037  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.157  -1.922  -0.608  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.136  -0.928   0.587  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.529   0.833   1.611  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.204   3.065   0.574  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.338   2.575  -0.770  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.945   2.913   0.858  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.030   2.429  -0.219  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.844   1.164  -0.776  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   25                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   27   43                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   38   44                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   11   29   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11   13   50                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   51   52   53                                             
CONECT   15   13   16   54   55                                             
CONECT   16   15   17   18   56                                             
CONECT   17   16   57   58   59                                             
CONECT   18   16   19   60                                                  
CONECT   19   18   20   61                                                  
CONECT   20   19   21   62                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   63   64                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   27   65                                             
CONECT   25   24   26    2                                                  
CONECT   26   25                                                            
CONECT   27   24   28    4   21                                             
CONECT   28   27   66                                                       
CONECT   29   10   30                                                       
CONECT   30   29   31   38   37                                             
CONECT   31   30   32   67   68                                             
CONECT   32   31   33   69   70                                             
CONECT   33   32   34   35   71                                             
CONECT   34   33   72   73   74                                             
CONECT   35   33   36   37   75                                             
CONECT   36   35   76   77   78                                             
CONECT   37   35   30                                                       
CONECT   38   30    8   79   80                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   24                                                            
CONECT   66   28                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
   -4.3370    4.9688   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    3.7009   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922    3.1280   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    1.8776   -0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3887    2.3132    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    3.4342    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    1.6930    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    1.5138    1.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4031    0.3218    2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.9509    1.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3820   -1.7917    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -3.2193    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -3.8678    0.4713 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

C₃₁H₄₂O₇

Average Mass

526.6700 Da

Monoisotopic Mass

526.29305 Da

IUPAC Name

(1'R,2R,4'S,5S,6R,8'R,10'Z,13'R,14'Z,16'Z,20'S,24'S)-24'-hydroxy-5,6,11',13',22'-pentamethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraene-2',21'-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@]2(C[C@@H]3C[C@@H](C\C=C(C)/C[C@@H](C)\C=C/C=C4/CO[C@@H]5C(=O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@@H]1C

InChI Identifier

InChI=1S/C31H42O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-26,28,34H,10-13,15-17H2,1-5H3/b7-6-,19-9-,23-8-/t18-,20-,22+,24+,25-,26-,28+,30-,31+/m0/s1

InChI Key

CZHVEYHEDZMISR-UDKRPFRHSA-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	NPAtlas	6874569
Streptomyces hygroscopicus subsp. aureolacrimosus Rf-107	Bacteria	KNApSAcK

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	4.96	ALOGPS
logP	4.77	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	146.38 m³·mol⁻¹	ChemAxon
Polarizability	57.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020958

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57523031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Milbemycin J (NP0021972)

MOL for NP0021972 (Milbemycin J)

3D MOL for NP0021972 (Milbemycin J)

3D SDF for NP0021972 (Milbemycin J)

3D-SDF for NP0021972 (Milbemycin J)

PDB for NP0021972 (Milbemycin J)

3D PDB for NP0021972 (Milbemycin J)

SMILES for NP0021972 (Milbemycin J)

INCHI for NP0021972 (Milbemycin J)

Structure for NP0021972 (Milbemycin J)

3D Structure for NP0021972 (Milbemycin J)