NP-MRD: Showing NP-Card for Nodulisporic acid C (NP0004502)

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Record Information

Version

2.0

Created at

2020-12-09 01:58:29 UTC

Updated at

2021-07-15 16:49:21 UTC

NP-MRD ID

NP0004502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nodulisporic acid C

Provided By

NPAtlas

Description

Nodulisporic acid C is found in Nodulisporium sp. MF5954 and Nodulisporium sp.MF5954. Nodulisporic acid C was first documented in 2003 (PMID: 12542359). Based on a literature review very few articles have been published on (2E,4E)-5-[(10R,11S,17S,18S,21S,22S,23R,26S)-11,21-dihydroxy-7,7,9,9,17,18,22-heptamethyl-13-(3-methylbut-2-en-1-yl)-8-oxa-15-azaheptacyclo[14.11.0.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁷,²⁶.0¹⁸,²³]Heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid (PMID: 33596652) (PMID: 30261724).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117533D          

106112  0  0  0  0            999 V2000
   -4.1072    5.0328   -2.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    3.6281   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    3.2929   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    2.8006   -2.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.4338   -2.6052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7562    0.6740   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.1196   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -0.6051    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -0.7875    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -0.2356    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -0.2615    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    0.4713    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    0.9154   -0.8687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.4945   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.4688    0.6281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0370    1.5973    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -0.8557    1.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1294   -1.0724    2.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3100   -0.9655    1.1806 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2279    0.2793    0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4549    0.4991   -0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8009   -0.5437   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    0.5620    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258   -0.4162    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5326   -0.3370    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597   -1.3511    1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934   -2.5763    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4624   -1.3149    2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698   -0.2911    3.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -2.4071    3.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    1.8915   -1.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6078    2.0500   -1.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.8892   -1.9990 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9657    1.5991   -1.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9367    0.4105   -0.4295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6650   -0.8138   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.7644    2.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2870   -1.0860    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -1.4540    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492   -1.8870    1.3904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3790   -3.3685    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0391   -1.6283    2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0264   -1.1619    0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4360   -1.1131   -0.8006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9038   -2.2619   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9668    0.1531   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -1.1082   -0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3437    0.1149   -1.4897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3128   -0.0547   -2.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    5.2709   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    4.9822   -3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    5.7555   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    2.6815    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    4.2564    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667    2.7769   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    3.2865   -3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    1.4679   -3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    0.8855   -3.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.3637    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    1.4971   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.3236    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    2.0379    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    2.4508    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.7140    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -2.1552    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.4914    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -1.8936    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.8484    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    1.1320    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -1.5412   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -0.5282   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855   -0.3858   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.4815    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101   -1.3180    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    0.5724    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9361   -3.2919    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0742   -2.3206    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440   -3.0634    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -3.3252    3.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    2.6317   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    2.6234   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268    1.2487   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.9261   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    2.5312   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    1.3896   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -1.0448   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -1.7161   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -0.5940   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -1.7116    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.0606    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -1.4398    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2664   -3.7037    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4227   -3.7177    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4266   -3.8985    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5155   -0.6257    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7731   -2.4312    2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861   -1.5871    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9640   -2.4957   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7758   -1.9660   -2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435   -3.1610   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8685    1.0387   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6003    0.2514   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0778   -0.0339   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -1.9854   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    1.0278   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.8898   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 17 37  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 14  6  1  0  0  0  0
 35 15  1  0  0  0  0
 47 38  1  0  0  0  0
 48  7  1  0  0  0  0
 14 10  2  0  0  0  0
 35 20  1  0  0  0  0
 37 11  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  9 59  1  0  0  0  0
 13 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  6  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 69  1  1  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  1  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 39 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 42 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 45100  1  0  0  0  0
 46101  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 47104  1  6  0  0  0
 48105  1  6  0  0  0
 49106  1  0  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
   -4.1072    5.0328   -2.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    3.6281   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    3.2929   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    2.8006   -2.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.4338   -2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    0.6740   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.1196   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -0.6051    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -0.7875    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -0.2356    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -0.2615    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    0.4713    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    0.9154   -0.8687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.4945   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.4688    0.6281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0370    1.5973    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -0.8557    1.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1294   -1.0724    2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.9655    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    0.2793    0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4549    0.4991   -0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8009   -0.5437   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    0.5620    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258   -0.4162    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5326   -0.3370    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597   -1.3511    1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934   -2.5763    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4624   -1.3149    2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698   -0.2911    3.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -2.4071    3.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    1.8915   -1.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6078    2.0500   -1.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117533D          

106112  0  0  0  0            999 V2000
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   -8.9640   -2.4957   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7758   -1.9660   -2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435   -3.1610   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8685    1.0387   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6003    0.2514   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0778   -0.0339   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -1.9854   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    1.0278   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.8898   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 50  1  0  0  0  0
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  1 52  1  0  0  0  0
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 49106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])\C(\[H])=C(/[H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C3=C(N([H])C4=C3C([H])=C3C5=C([H])C(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])[C@]([H])(O[H])C3=C4C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]21C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H57NO5/c1-23(2)13-15-26-33-27(30-22-39(4,5)49-40(6,7)34(30)36(33)46)21-28-29-20-25-14-16-31-41(8,18-11-12-24(3)38(47)48)32(45)17-19-42(31,9)43(25,10)37(29)44-35(26)28/h11-13,18,21-22,25,31-32,34,36,44-46H,14-17,19-20H2,1-10H3,(H,47,48)/b18-11+,24-12+/t25-,31-,32-,34+,36+,41-,42-,43+/m0/s1

> <INCHI_KEY>
KYJMIMWHTSJVQB-GQQOVJSASA-N

> <FORMULA>
C43H57NO5

> <MOLECULAR_WEIGHT>
667.931

> <EXACT_MASS>
667.423673939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
81.3315268132945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-5-[(10R,11S,17S,18S,21S,22S,23R,26S)-11,21-dihydroxy-7,7,9,9,17,18,22-heptamethyl-13-(3-methylbut-2-en-1-yl)-8-oxa-15-azaheptacyclo[14.11.0.0^{2,14}.0^{4,12}.0^{5,10}.0^{17,26}.0^{18,23}]heptacosa-1(16),2,4(12),5,13-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
7.659698145333332

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.877138710320029

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.724552095233672

> <JCHEM_PKA_STRONGEST_BASIC>
-0.702631569304404

> <JCHEM_POLAR_SURFACE_AREA>
102.78

> <JCHEM_REFRACTIVITY>
200.3422000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-[(10R,11S,17S,18S,21S,22S,23R,26S)-11,21-dihydroxy-7,7,9,9,17,18,22-heptamethyl-13-(3-methylbut-2-en-1-yl)-8-oxa-15-azaheptacyclo[14.11.0.0^{2,14}.0^{4,12}.0^{5,10}.0^{17,26}.0^{18,23}]heptacosa-1(16),2,4(12),5,13-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
   -4.1072    5.0328   -2.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    3.6281   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    3.2929   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    2.8006   -2.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.4338   -2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    0.6740   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.1196   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -0.6051    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -0.7875    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -0.2356    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -0.2615    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    0.4713    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    0.9154   -0.8687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.4945   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.4688    0.6281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0370    1.5973    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -0.8557    1.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1294   -1.0724    2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.9655    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    0.2793    0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4549    0.4991   -0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8009   -0.5437   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    0.5620    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258   -0.4162    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5326   -0.3370    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597   -1.3511    1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934   -2.5763    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4624   -1.3149    2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698   -0.2911    3.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -2.4071    3.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    1.8915   -1.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6078    2.0500   -1.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.8892   -1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    1.5991   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367    0.4105   -0.4295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6650   -0.8138   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.7644    2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870   -1.0860    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -1.4540    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492   -1.8870    1.3904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3790   -3.3685    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0391   -1.6283    2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0264   -1.1619    0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4360   -1.1131   -0.8006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9038   -2.2619   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9668    0.1531   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -1.1082   -0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3437    0.1149   -1.4897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3128   -0.0547   -2.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    5.2709   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    4.9822   -3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    5.7555   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    2.6815    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    4.2564    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667    2.7769   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    3.2865   -3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    1.4679   -3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    0.8855   -3.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.3637    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    1.4971   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.3236    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    2.0379    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    2.4508    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.7140    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -2.1552    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.4914    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -1.8936    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.8484    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    1.1320    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -1.5412   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -0.5282   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855   -0.3858   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.4815    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101   -1.3180    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    0.5724    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9361   -3.2919    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0742   -2.3206    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440   -3.0634    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -3.3252    3.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    2.6317   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    2.6234   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268    1.2487   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.9261   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    2.5312   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    1.3896   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -1.0448   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -1.7161   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -0.5940   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -1.7116    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.0606    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -1.4398    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2664   -3.7037    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4227   -3.7177    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4266   -3.8985    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5155   -0.6257    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7731   -2.4312    2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861   -1.5871    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9640   -2.4957   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7758   -1.9660   -2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435   -3.1610   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8685    1.0387   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6003    0.2514   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0778   -0.0339   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -1.9854   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    1.0278   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.8898   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 21 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  6
 17 37  1  0
  8 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 14  6  1  0
 35 15  1  0
 47 38  1  0
 48  7  1  0
 14 10  2  0
 35 20  1  0
 37 11  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  9 59  1  0
 13 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  1
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 30 79  1  0
 31 80  1  1
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
 46103  1  0
 47104  1  6
 48105  1  6
 49106  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      -4.107   5.033  -2.148  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.669   3.628  -1.750  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.790   3.293  -0.318  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.208   2.801  -2.648  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.722   1.434  -2.605  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.756   0.674  -1.375  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.963   0.120  -0.937  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.912  -0.605   0.232  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.747  -0.788   0.948  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.546  -0.236   0.510  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.266  -0.262   1.015  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.495   0.471   0.128  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.311   0.915  -0.869  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.564   0.495  -0.656  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.865   0.469   0.628  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.037   1.597   1.590  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.913  -0.856   1.370  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.129  -1.072   2.157  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.310  -0.966   1.181  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.228   0.279   0.368  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.455   0.499  -0.420  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.801  -0.544  -1.418  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.593   0.562   0.564  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.426  -0.416   0.773  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.533  -0.337   1.738  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.360  -1.351   1.926  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.093  -2.576   1.094  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.462  -1.315   2.867  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.670  -0.291   3.549  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.284  -2.407   3.011  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.409   1.892  -1.058  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.608   2.050  -1.747  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.258   1.889  -1.999  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.966   1.599  -1.319  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.937   0.411  -0.430  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.665  -0.814  -1.276  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.619  -0.764   2.132  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.287  -1.086   0.481  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.938  -1.454   1.539  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.349  -1.887   1.390  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.379  -3.369   1.144  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.039  -1.628   2.715  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.026  -1.162   0.427  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.436  -1.113  -0.801  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.904  -2.262  -1.709  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.967   0.153  -1.492  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.956  -1.108  -0.844  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.344   0.115  -1.490  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.313  -0.055  -2.875  0.00  0.00           O+0
HETATM   50  H   UNK     0      -5.023   5.271  -1.570  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.369   4.982  -3.215  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.303   5.755  -1.953  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.007   2.682   0.110  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.783   4.256   0.278  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.767   2.777  -0.168  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.195   3.287  -3.694  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.652   1.468  -3.023  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.259   0.886  -3.453  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.748  -1.364   1.863  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.075   1.497  -1.702  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.509   1.324   2.552  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.036   2.038   1.874  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.615   2.451   1.185  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.792  -1.714   0.658  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.141  -2.155   2.474  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.275  -0.491   3.060  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.454  -1.894   0.634  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.207  -0.848   1.848  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.170   1.132   1.114  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.671  -1.541  -0.957  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.252  -0.528  -2.356  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.886  -0.386  -1.697  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.708   1.482   1.119  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.310  -1.318   0.228  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.688   0.572   2.320  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.936  -3.292   1.233  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.074  -2.321   0.016  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.144  -3.063   1.413  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.940  -3.325   3.329  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.259   2.632  -0.273  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.476   2.623  -2.549  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.427   1.249  -2.895  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.176   2.926  -2.420  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.594   2.531  -0.854  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.238   1.390  -2.161  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.559  -1.045  -1.252  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.173  -1.716  -0.940  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.854  -0.594  -2.368  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.264  -1.712   2.535  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.631   0.061   2.878  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.447  -1.440   2.501  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.266  -3.704   0.575  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.423  -3.718   0.679  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.427  -3.898   2.132  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.515  -0.626   2.702  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.773  -2.431   2.968  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.286  -1.587   3.554  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.964  -2.496  -1.561  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.776  -1.966  -2.771  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.244  -3.161  -1.567  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.869   1.039  -0.858  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.600   0.251  -2.514  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.078  -0.034  -1.581  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.524  -1.985  -1.385  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.864   1.028  -1.231  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.834  -0.890  -3.098  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   53   54   55                                             
CONECT    4    2    5   56                                                  
CONECT    5    4    6   57   58                                             
CONECT    6    5    7   14                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   59                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14   60                                                  
CONECT   14   13    6   10                                                  
CONECT   15   12   16   17   35                                             
CONECT   16   15   61   62   63                                             
CONECT   17   15   18   37   64                                             
CONECT   18   17   19   65   66                                             
CONECT   19   18   20   67   68                                             
CONECT   20   19   21   35   69                                             
CONECT   21   20   22   23   31                                             
CONECT   22   21   70   71   72                                             
CONECT   23   21   24   73                                                  
CONECT   24   23   25   74                                                  
CONECT   25   24   26   75                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   76   77   78                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   79                                                       
CONECT   31   21   32   33   80                                             
CONECT   32   31   81                                                       
CONECT   33   31   34   82   83                                             
CONECT   34   33   35   84   85                                             
CONECT   35   34   36   15   20                                             
CONECT   36   35   86   87   88                                             
CONECT   37   17   11   89   90                                             
CONECT   38    8   39   47                                                  
CONECT   39   38   40   91                                                  
CONECT   40   39   41   42   43                                             
CONECT   41   40   92   93   94                                             
CONECT   42   40   95   96   97                                             
CONECT   43   40   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44   98   99  100                                             
CONECT   46   44  101  102  103                                             
CONECT   47   44   48   38  104                                             
CONECT   48   47   49    7  105                                             
CONECT   49   48  106                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    9                                                            
CONECT   60   13                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   39                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  224    0
END

RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
   -4.1072    5.0328   -2.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    3.6281   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    3.2929   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    2.8006   -2.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.4338   -2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    0.6740   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.1196   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -0.6051    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -0.7875    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -0.2356    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -0.2615    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    0.4713    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    0.9154   -0.8687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.4945   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.4688    0.6281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0370    1.5973    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -0.8557    1.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1294   -1.0724    2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.9655    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    0.2793    0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4549    0.4991   -0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8009   -0.5437   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    0.5620    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258   -0.4162    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5326   -0.3370    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597   -1.3511    1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934   -2.5763    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4624   -1.3149    2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698   -0.2911    3.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -2.4071    3.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    1.8915   -1.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6078    2.0500   -1.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.8892   -1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    1.5991   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6650   -0.8138   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.7644    2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9379   -1.4540    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492   -1.8870    1.3904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3790   -3.3685    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0391   -1.6283    2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0264   -1.1619    0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9668    0.1531   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3437    0.1149   -1.4897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3128   -0.0547   -2.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3031    5.7555   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    2.6815    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1440   -3.0634    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -3.3252    3.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4756    2.6234   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268    1.2487   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.9261   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2635   -1.7116    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.0606    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -1.4398    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2664   -3.7037    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4227   -3.7177    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4266   -3.8985    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5155   -0.6257    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7731   -2.4312    2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861   -1.5871    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9640   -2.4957   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7758   -1.9660   -2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435   -3.1610   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8685    1.0387   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8339   -0.8898   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E)-5-[(10R,11S,17S,18S,21S,22S,23R,26S)-11,21-Dihydroxy-7,7,9,9,17,18,22-heptamethyl-13-(3-methylbut-2-en-1-yl)-8-oxa-15-azaheptacyclo[14.11.0.0,.0,.0,.0,.0,]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoate	Generator
Nodulispate C	Generator
Nodulispic acid C	Generator

Chemical Formula

C₄₃H₅₇NO₅

Average Mass

667.9310 Da

Monoisotopic Mass

667.42367 Da

IUPAC Name

(2E,4E)-5-[(10R,11S,17S,18S,21S,22S,23R,26S)-11,21-dihydroxy-7,7,9,9,17,18,22-heptamethyl-13-(3-methylbut-2-en-1-yl)-8-oxa-15-azaheptacyclo[14.11.0.0^{2,14}.0^{4,12}.0^{5,10}.0^{17,26}.0^{18,23}]heptacosa-1(16),2,4(12),5,13-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2NC3=C(C[C@@H]4CC[C@H]5[C@](C)(\C=C\C=C(/C)C(O)=O)[C@@H](O)CC[C@]5(C)[C@@]34C)C2=CC2=C1[C@@H](O)[C@H]1C2=CC(C)(C)OC1(C)C

InChI Identifier

InChI=1S/C43H57NO5/c1-23(2)13-15-26-33-27(30-22-39(4,5)49-40(6,7)34(30)36(33)46)21-28-29-20-25-14-16-31-41(8,18-11-12-24(3)38(47)48)32(45)17-19-42(31,9)43(25,10)37(29)44-35(26)28/h11-13,18,21-22,25,31-32,34,36,44-46H,14-17,19-20H2,1-10H3,(H,47,48)/b18-11+,24-12+/t25-,31-,32-,34+,36+,41-,42-,43+/m0/s1

InChI Key

KYJMIMWHTSJVQB-GQQOVJSASA-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
Nodulisporium Sp. MF5954	NPAtlas	12542359
Nodulisporium sp.MF5954	-	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	7.72	ALOGPS
logP	7.66	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.78 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	200.34 m³·mol⁻¹	ChemAxon
Polarizability	81.33 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007141

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9171173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10995979

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ondeyka JG, Byrne K, Vesey D, Zink DL, Shoop WL, Goetz MA, Singh SB: Nodulisporic acids C, C1, and C2: a series of D-ring-opened nodulisporic acids from the fungus Nodulisporium sp. J Nat Prod. 2003 Jan;66(1):121-4. doi: 10.1021/np020339u. [PubMed:12542359 ]
Thomas WP, Pronin SV: New Methods and Strategies in the Synthesis of Terpenoid Natural Products. Acc Chem Res. 2021 Mar 16;54(6):1347-1359. doi: 10.1021/acs.accounts.0c00809. Epub 2021 Feb 17. [PubMed:33596652 ]
Godfrey NA, Schatz DJ, Pronin SV: Twelve-Step Asymmetric Synthesis of (-)-Nodulisporic Acid C. J Am Chem Soc. 2018 Oct 10;140(40):12770-12774. doi: 10.1021/jacs.8b09965. Epub 2018 Sep 28. [PubMed:30261724 ]

Showing NP-Card for Nodulisporic acid C (NP0004502)

MOL for NP0004502 (Nodulisporic acid C)

3D MOL for NP0004502 (Nodulisporic acid C)

3D SDF for NP0004502 (Nodulisporic acid C)

3D-SDF for NP0004502 (Nodulisporic acid C)

PDB for NP0004502 (Nodulisporic acid C)

3D PDB for NP0004502 (Nodulisporic acid C)

SMILES for NP0004502 (Nodulisporic acid C)

INCHI for NP0004502 (Nodulisporic acid C)

Structure for NP0004502 (Nodulisporic acid C)

3D Structure for NP0004502 (Nodulisporic acid C)