NP-MRD: Showing NP-Card for Ajudazol B (NP0024102)

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Record Information

Version

1.0

Created at

2021-06-19 16:34:42 UTC

Updated at

2021-06-29 23:48:11 UTC

NP-MRD ID

NP0024102

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ajudazol B

Provided By

JEOL Database JEOL Logo

Description

Ajudazol B is found in Chondromyces crocatus. It was first documented in 2002 (Jansen, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118343D          

 87 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -0.1672   -0.2824   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.9354   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -1.5189   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -0.8774   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    0.6570   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    0.3063   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -2.0651    3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -2.6355    3.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    0.3038    3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    0.7345    5.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.0110    5.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.3061    5.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    0.8439    4.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.0571    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -3.2833   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -6.1880    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -5.5569    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -5.5074   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -4.3239    4.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.2932    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    1.5839    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -4.1928    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 42  1  0
 42 24  2  0
 34 35  2  0
 22 20  1  0
 30 29  1  0
 20 19  1  0
 30 31  2  0
 19 18  1  0
 28 29  1  0
 20 21  1  0
 40 41  1  0
 18 17  2  0
 28 40  1  0
 17 16  1  0
 38 39  1  0
 16 15  2  0
 15 14  1  0
 36 37  1  0
 14 13  1  0
 33 32  2  0
 13 12  1  0
 28 26  1  0
 12 11  2  0
 35 36  1  0
 11 10  1  0
 26 25  1  0
 10  8  1  0
 33 40  1  0
  8  6  1  0
 25 24  1  0
  8  9  1  0
 24 23  1  0
  6  7  2  0
 36 38  2  0
  6  5  1  0
 38 32  1  0
  5  3  2  0
 32 30  1  0
  3  2  1  0
 33 34  1  0
  3  4  1  0
 23 22  2  0
  2  1  1  0
 22 43  1  0
 26 27  1  0
 28 78  1  1
 40 85  1  6
 35 80  1  0
 34 79  1  0
 41 86  1  0
 39 84  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 26 74  1  6
 25 72  1  0
 25 73  1  0
 42 87  1  0
 20 68  1  6
 19 66  1  0
 19 67  1  0
 18 65  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 17 64  1  0
 16 63  1  0
 15 62  1  0
 14 60  1  0
 14 61  1  0
 13 58  1  0
 13 59  1  0
 12 57  1  0
 11 56  1  0
 10 54  1  0
 10 55  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
  5 50  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
M  END


  Mrv1652306192118343D          

 87 89  0  0  0  0            999 V2000
    3.1186    5.3541    2.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    5.4577    1.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    4.5360    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    3.0860    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    5.0042    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    4.1516    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    3.1287    2.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    4.5655    1.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    3.7541    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    5.7009    0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0552    5.2864   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    5.9885   -1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    5.5352   -3.2029 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8540    5.4225   -3.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4562    4.5523   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    3.2129   -2.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    2.3110   -3.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    1.0062   -3.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    0.2483   -1.7279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9353   -0.7726   -1.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3212   -0.1317   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -1.4603   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.9346    0.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -2.0072    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -1.8564    3.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2448   -0.4594    3.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8780   -0.2513    5.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -0.1695    3.8648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8975   -1.0069    4.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -2.1374    4.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -2.9099    5.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -2.4609    3.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814   -1.5035    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -1.8088    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -3.0710    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639   -4.0488    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -5.4025    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -3.7297    2.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -4.7117    3.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.1486    2.5474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2470    0.6517    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -3.1489    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -2.8098   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    5.3672    3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.4532    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    6.2217    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    2.9337    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    2.7489    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    2.4445    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    6.0737    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    4.4051    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544    3.2485    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    3.0032    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    6.0135    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    6.5549    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    4.3476   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    6.9315   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    4.5729   -3.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    6.2586   -3.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    6.4227   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    5.0600   -4.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    5.0903   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    2.7640   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    2.7244   -4.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    0.4325   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -0.2824   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.9354   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -1.5189   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -0.8774   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    0.6570   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    0.3063   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -2.0651    3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -2.6355    3.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    0.3038    3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    0.7345    5.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.0110    5.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.3061    5.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    0.8439    4.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.0571    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -3.2833   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -6.1880    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -5.5569    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -5.5074   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -4.3239    4.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.2932    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    1.5839    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -4.1928    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 42  1  0  0  0  0
 42 24  2  0  0  0  0
 34 35  2  0  0  0  0
 22 20  1  0  0  0  0
 30 29  1  0  0  0  0
 20 19  1  0  0  0  0
 30 31  2  0  0  0  0
 19 18  1  0  0  0  0
 28 29  1  0  0  0  0
 20 21  1  0  0  0  0
 40 41  1  0  0  0  0
 18 17  2  0  0  0  0
 28 40  1  0  0  0  0
 17 16  1  0  0  0  0
 38 39  1  0  0  0  0
 16 15  2  0  0  0  0
 15 14  1  0  0  0  0
 36 37  1  0  0  0  0
 14 13  1  0  0  0  0
 33 32  2  0  0  0  0
 13 12  1  0  0  0  0
 28 26  1  0  0  0  0
 12 11  2  0  0  0  0
 35 36  1  0  0  0  0
 11 10  1  0  0  0  0
 26 25  1  0  0  0  0
 10  8  1  0  0  0  0
 33 40  1  0  0  0  0
  8  6  1  0  0  0  0
 25 24  1  0  0  0  0
  8  9  1  0  0  0  0
 24 23  1  0  0  0  0
  6  7  2  0  0  0  0
 36 38  2  0  0  0  0
  6  5  1  0  0  0  0
 38 32  1  0  0  0  0
  5  3  2  0  0  0  0
 32 30  1  0  0  0  0
  3  2  1  0  0  0  0
 33 34  1  0  0  0  0
  3  4  1  0  0  0  0
 23 22  2  0  0  0  0
  2  1  1  0  0  0  0
 22 43  1  0  0  0  0
 26 27  1  0  0  0  0
 28 78  1  1  0  0  0
 40 85  1  6  0  0  0
 35 80  1  0  0  0  0
 34 79  1  0  0  0  0
 41 86  1  0  0  0  0
 39 84  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 26 74  1  6  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 42 87  1  0  0  0  0
 20 68  1  6  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 18 65  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 17 64  1  0  0  0  0
 16 63  1  0  0  0  0
 15 62  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 12 57  1  0  0  0  0
 11 56  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  5 50  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024102

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C2=C1C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])OC(=N1)[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])N(C(=O)C(\[H])=C(\OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H44N2O7/c1-22-16-17-27-29(30(22)38)34(40)43-32(31(27)39)24(3)19-26-21-42-33(35-26)23(2)15-13-11-9-7-8-10-12-14-18-36(5)28(37)20-25(4)41-6/h7,9,11-14,16-17,20-21,23-24,31-32,38-39H,8,10,15,18-19H2,1-6H3/b9-7-,13-11-,14-12+,25-20+/t23-,24+,31-,32+/m1/s1

> <INCHI_KEY>
YIAOKSMOIJEDIZ-HKNKDBRQSA-N

> <FORMULA>
C34H44N2O7

> <MOLECULAR_WEIGHT>
592.733

> <EXACT_MASS>
592.314851765

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.17710983122112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(2E,6Z,8Z)-11-{4-[(2S)-2-[(3S,4R)-4,8-dihydroxy-7-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]propyl]-1,3-oxazol-2-yl}dodeca-2,6,8-trien-1-yl]-3-methoxy-N-methylbut-2-enamide

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
5.743578325333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.32357576823956

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.939598011893075

> <JCHEM_PKA_STRONGEST_BASIC>
0.7744389799311073

> <JCHEM_POLAR_SURFACE_AREA>
122.33000000000003

> <JCHEM_REFRACTIVITY>
171.38780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(2E,6Z,8Z)-11-{4-[(2S)-2-[(3S,4R)-4,8-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]propyl]-1,3-oxazol-2-yl}dodeca-2,6,8-trien-1-yl]-3-methoxy-N-methylbut-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
    3.1186    5.3541    2.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    5.4577    1.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4588    0.4325   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.119   5.354   2.691  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.190   5.458   1.612  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.153   4.536   1.717  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.548   3.086   1.730  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.105   5.004   1.685  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.316   4.152   1.812  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.272   3.129   2.499  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.463   4.566   1.149  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.668   3.754   1.275  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.553   5.701   0.231  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.055   5.286  -1.121  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.176   5.989  -1.856  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.675   5.535  -3.203  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.854   5.423  -3.288  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.456   4.552  -2.221  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.513   3.213  -2.185  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.044   2.311  -3.210  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.780   1.006  -3.031  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.792   0.248  -1.728  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.935  -0.773  -1.582  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.321  -0.132  -1.688  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.801  -1.460  -0.261  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.843  -0.935   0.948  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.646  -2.007   1.787  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.653  -1.856   3.268  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.245  -0.459   3.780  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.878  -0.251   5.168  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.280  -0.170   3.865  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.898  -1.007   4.875  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.577  -2.137   4.582  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.951  -2.910   5.460  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.825  -2.461   3.159  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.581  -1.504   2.171  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.870  -1.809   0.833  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.347  -3.071   0.478  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.564  -4.049   1.455  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.086  -5.402   1.067  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.314  -3.730   2.797  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.567  -4.712   3.724  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.072  -0.149   2.547  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.247   0.652   2.705  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.491  -3.149   1.033  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.584  -2.810  -0.282  0.00  0.00           O+0
HETATM   44  H   UNK     0       2.605   5.367   3.658  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.732   4.453   2.594  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.784   6.222   2.645  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.470   2.934   1.160  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.719   2.749   2.757  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.793   2.445   1.267  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.255   6.074   1.637  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.513   4.405   1.516  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.854   3.248   0.323  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.582   3.003   2.062  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.601   6.013   0.154  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.996   6.555   0.624  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.441   4.348  -1.512  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.783   6.931  -1.482  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.126   4.573  -3.476  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.014   6.259  -3.955  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.298   6.423  -3.202  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.138   5.060  -4.283  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.848   5.090  -1.357  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.954   2.764  -1.298  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.915   2.724  -4.208  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.459   0.433  -3.899  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.167  -0.282  -1.661  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.789   0.935  -0.873  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.845  -1.519  -2.382  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.108  -0.877  -1.526  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.457   0.657  -0.939  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.484   0.306  -2.678  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.685  -2.065   3.583  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.041  -2.636   3.733  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.685   0.304   3.126  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.623   0.735   5.571  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.543  -1.011   5.882  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.970  -0.306   5.107  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.366   0.844   4.281  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.724  -1.057   0.061  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.554  -3.283  -0.569  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.414  -6.188   1.428  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.085  -5.557   1.487  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.159  -5.507  -0.021  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.471  -4.324   4.623  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.476   0.293   1.743  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.934   1.584   2.750  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.319  -4.193   1.252  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3   47   48   49                                             
CONECT    5    6    3   50                                                  
CONECT    6    8    7    5                                                  
CONECT    7    6                                                            
CONECT    8   10    6    9                                                  
CONECT    9    8   51   52   53                                             
CONECT   10   11    8   54   55                                             
CONECT   11   12   10   56                                                  
CONECT   12   13   11   57                                                  
CONECT   13   14   12   58   59                                             
CONECT   14   15   13   60   61                                             
CONECT   15   16   14   62                                                  
CONECT   16   17   15   63                                                  
CONECT   17   18   16   64                                                  
CONECT   18   19   17   65                                                  
CONECT   19   20   18   66   67                                             
CONECT   20   22   19   21   68                                             
CONECT   21   20   69   70   71                                             
CONECT   22   20   23   43                                                  
CONECT   23   24   22                                                       
CONECT   24   42   25   23                                                  
CONECT   25   26   24   72   73                                             
CONECT   26   28   25   27   74                                             
CONECT   27   26   75   76   77                                             
CONECT   28   29   40   26   78                                             
CONECT   29   30   28                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   33   38   30                                                  
CONECT   33   32   40   34                                                  
CONECT   34   35   33   79                                                  
CONECT   35   34   36   80                                                  
CONECT   36   37   35   38                                                  
CONECT   37   36   81   82   83                                             
CONECT   38   39   36   32                                                  
CONECT   39   38   84                                                       
CONECT   40   41   28   33   85                                             
CONECT   41   40   86                                                       
CONECT   42   43   24   87                                                  
CONECT   43   42   22                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  178    0
END

RDKit          3D

87 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄N₂O₇

Average Mass

592.7330 Da

Monoisotopic Mass

592.31485 Da

IUPAC Name

(2E)-N-[(2E,6Z,8Z)-11-{4-[(2S)-2-[(3S,4R)-4,8-dihydroxy-7-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]propyl]-1,3-oxazol-2-yl}dodeca-2,6,8-trien-1-yl]-3-methoxy-N-methylbut-2-enamide

Traditional Name

(2E)-N-[(2E,6Z,8Z)-11-{4-[(2S)-2-[(3S,4R)-4,8-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]propyl]-1,3-oxazol-2-yl}dodeca-2,6,8-trien-1-yl]-3-methoxy-N-methylbut-2-enamide

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C([H])C2=C1C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])OC(=N1)[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])N(C(=O)C(\[H])=C(\OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H44N2O7/c1-22-16-17-27-29(30(22)38)34(40)43-32(31(27)39)24(3)19-26-21-42-33(35-26)23(2)15-13-11-9-7-8-10-12-14-18-36(5)28(37)20-25(4)41-6/h7,9,11-14,16-17,20-21,23-24,31-32,38-39H,8,10,15,18-19H2,1-6H3/b9-7-,13-11-,14-12+,25-20+/t23-,24+,31-,32+/m1/s1

InChI Key

YIAOKSMOIJEDIZ-HKNKDBRQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chondromyces crocatus	JEOL database	Jansen, R., et al, Eur. J. Org. Chem. 2002, 917

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	6.14	ALOGPS
logP	5.74	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.33 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	171.39 m³·mol⁻¹	ChemAxon
Polarizability	66.18 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

Jansen, R., et al. (2002). Jansen, R., et al, Eur. J. Org. Chem. 2002, 917. Eur. J. Org. Chem..

Showing NP-Card for Ajudazol B (NP0024102)

MOL for NP0024102 (Ajudazol B)

3D MOL for NP0024102 (Ajudazol B)

3D SDF for NP0024102 (Ajudazol B)

3D-SDF for NP0024102 (Ajudazol B)

PDB for NP0024102 (Ajudazol B)

3D PDB for NP0024102 (Ajudazol B)

SMILES for NP0024102 (Ajudazol B)

INCHI for NP0024102 (Ajudazol B)

Structure for NP0024102 (Ajudazol B)

3D Structure for NP0024102 (Ajudazol B)