NP-MRD: Showing NP-Card for (1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid (NP0237414)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 20:32:40 UTC

Updated at

2022-09-06 20:32:40 UTC

NP-MRD ID

NP0237414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid

Description

(1S,6S,7R,8S,9R,10R,16R,18E,20R,21S,23S,24R,25S)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]Heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid belongs to the class of organic compounds known as isoindoles and derivatives. These are polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring. (1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid is found in Cirsium arvense and Sonchus mauritanicus. Based on a literature review very few articles have been published on (1S,6S,7R,8S,9R,10R,16R,18E,20R,21S,23S,24R,25S)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]Heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222322D          

 48 53  0  0  1  0            999 V2000
   -0.9535   -2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -1.4186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4605   -0.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -1.2939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3054   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    0.3952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5787    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -0.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.9378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3536   -1.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -2.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -3.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8293   -4.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -4.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -5.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -5.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -5.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -3.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -2.7064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4147   -2.8311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1194   -3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -2.3778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9820   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -1.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -2.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -3.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7134   -4.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -3.4893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7868   -4.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762   -2.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1627   -2.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0052   -2.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 20 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 34 26  1  6  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  6  0  0  0
 17 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 43  1  1  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 16 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
    0.8487   -4.4031   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -4.0489   -0.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -3.2955   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -2.9362    1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -2.9048   -0.5888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3906   -1.4595   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -0.9684    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    0.3852    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    0.8030    1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337    1.4637   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    2.7762    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    3.8681   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    4.6554    0.5527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2449    3.9903    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    5.2133    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    4.2234    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    3.4038   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    2.4098   -1.1110 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9207    2.5762   -0.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3451    3.8498   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    1.6234   -1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    1.8044   -1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    0.5397   -2.3001 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9957   -0.5035   -2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -0.0865   -1.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7788   -0.4624   -0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0403   -1.9387   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -2.1899    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -2.1893    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -2.4271    2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -2.6650    3.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033   -2.6653    3.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -2.4302    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    0.0485    1.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.8077    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    1.4455    1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    0.9472   -0.7881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4122    0.9416   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    1.7629   -0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    0.2635   -2.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -0.7523   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -2.1130    1.0362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6424   -2.0933    2.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -2.0572    3.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -3.3224    0.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0444   -3.4645   -1.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9530   -4.4985   -1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -3.8364   -1.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3725   -5.1391   -1.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -3.6972    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149    1.4468   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1318    1.1996   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    3.1674    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    2.6208    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    4.5884   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    3.5533   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    5.6088    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    4.5970    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896    2.9717    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    4.1385    2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162    5.9391    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    6.0125   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    4.3301    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    3.2493   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2792   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    2.3737    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    3.8480   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    1.1521   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    2.5992   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    0.8286   -3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -0.1137   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598   -0.6616   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -1.3707   -3.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.9561   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    0.0507   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -2.3513   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -2.5079    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433   -2.0107    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1198   -2.4326    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -2.8521    4.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -2.8523    4.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -2.4308    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    1.7819    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.6437   -3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -1.0928   -3.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -2.0885    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -1.1809    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -2.1159    4.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -3.0213    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -4.2633    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -2.4760   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757   -4.1506   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -3.5027   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -5.8029   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 43  1  0
 43 42  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48  5  1  0
  5  3  1  1
  3  4  1  0
  3  2  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  3
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  2  0
 35 36  1  0
 37 35  1  1
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
  7 42  1  0
 37 18  1  0
  5 45  1  0
 41  6  1  0
 37 25  1  0
 33 28  1  0
 44 87  1  0
 44 88  1  0
 44 89  1  0
 42 86  1  1
 45 90  1  1
 46 91  1  6
 47 92  1  0
 48 93  1  6
 49 94  1  0
  4 50  1  0
  2  1  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  1
 14 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  6
 19 66  1  1
 20 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  6
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  6
 26 75  1  6
 27 76  1  0
 27 77  1  0
 29 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 36 83  1  0
 40 84  1  0
 41 85  1  0
M  END


  Mrv1652309062222322D          

 48 53  0  0  1  0            999 V2000
   -0.9535   -2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -1.4186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4605   -0.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -1.2939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3054   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    0.3952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5787    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -0.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.9378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3536   -1.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -2.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -3.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8293   -4.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -4.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -5.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -5.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -5.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -3.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -2.7064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4147   -2.8311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1194   -3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -2.3778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9820   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -1.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -2.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -3.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7134   -4.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -3.4893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7868   -4.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762   -2.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1627   -2.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0052   -2.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 20 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 34 26  1  6  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  6  0  0  0
 17 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 43  1  1  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 16 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@H]2[C@H](O)[C@H](O)[C@@]2(C(O)=N)C2=C1C(=O)CCC[C@@H](C)C\C=C\[C@H]1[C@H](O)C(=C)[C@@H](C)[C@H]3[C@H](CC4=CC=CC=C4)N=C(O)[C@@]13C(=O)\C=C/2

> <INCHI_IDENTIFIER>
InChI=1S/C38H46N2O8/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)37(24,29)27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)38(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8+,17-16-/t19-,20+,24-,25-,29-,30+,31+,32-,33-,34-,37+,38+/m0/s1

> <INCHI_KEY>
QXENAONMUSFVCF-QQWBOOKQSA-N

> <FORMULA>
C38H46N2O8

> <MOLECULAR_WEIGHT>
658.792

> <EXACT_MASS>
658.325416449

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.94512540433709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z,6S,7R,8S,9R,10R,16R,18E,20R,21S,23S,24R,25S)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0^{1,24}.0^{5,11}.0^{6,9}]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid

> <JCHEM_LOGP>
-0.30238316854970837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.4979234401214456

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.211162183615275

> <JCHEM_PKA_STRONGEST_BASIC>
12.336774320671218

> <JCHEM_POLAR_SURFACE_AREA>
180.72999999999996

> <JCHEM_REFRACTIVITY>
192.27320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3Z,6S,7R,8S,9R,10R,16R,18E,20R,21S,23S,24R,25S)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0^{1,24}.0^{5,11}.0^{6,9}]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.780  -4.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.189  -4.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.371  -2.648   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.860  -1.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.893  -2.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.437  -0.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.893   0.621   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.094   1.583   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.382   0.738   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.947   0.568   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.057   0.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.020  -0.282   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.542  -0.049   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.505  -1.251   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.046  -0.777   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.945  -2.686   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.423  -2.919   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.464  -4.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.341  -4.586   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.291  -3.185   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.680  -1.522   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.856  -3.617   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.393  -3.706   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.421  -2.516   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       4.872  -5.395   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.488  -6.027   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.415  -7.725   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.023  -8.257   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.781  -9.777   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.342 -10.328   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.853  -9.357   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.611  -7.836   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.828  -7.286   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.296  -5.052   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.774  -5.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.223  -6.557   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.174  -4.439   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.566  -3.769   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       6.430  -2.418   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       3.826  -4.814   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.467  -5.807   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.932  -7.474   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.836  -6.513   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.935  -7.737   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.542  -5.145   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.637  -4.062   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.210  -4.477   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.028  -5.890   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   46                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    5   23   34                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   26   22   35                                                  
CONECT   35   34    2   36                                                  
CONECT   36   35                                                            
CONECT   37   17   38   41   45                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37   46                                                  
CONECT   46   45   16   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1S,6S,7R,8S,9R,10R,16R,18E,20R,21S,23S,24R,25S)-25-Benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0,.0,.0,]heptacosa-3,5(11),18,26-tetraene-6-carboximidate	Generator

Chemical Formula

C₃₈H₄₆N₂O₈

Average Mass

658.7920 Da

Monoisotopic Mass

658.32542 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H]2[C@H](O)[C@H](O)[C@@]2(C(O)=N)C2=C1C(=O)CCC[C@@H](C)C\C=C\[C@H]1[C@H](O)C(=C)[C@@H](C)[C@H]3[C@H](CC4=CC=CC=C4)N=C(O)[C@@]13C(=O)\C=C/2

InChI Identifier

InChI=1S/C38H46N2O8/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)37(24,29)27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)38(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8+,17-16-/t19-,20+,24-,25-,29-,30+,31+,32-,33-,34-,37+,38+/m0/s1

InChI Key

QXENAONMUSFVCF-QQWBOOKQSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cirsium arvense	LOTUS Database	35616633
Sonchus mauritanicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles and derivatives. These are polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Not Available

Direct Parent

Isoindoles and derivatives

Alternative Parents

Substituents

Isoindole or derivatives
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Pyrroline
Cyclic carboximidic acid
Cyclobutanol
Ketone
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Polyol
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162915018

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid (NP0237414)

MOL for NP0237414 ((1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid)

3D MOL for NP0237414 ((1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid)

3D SDF for NP0237414 ((1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid)

3D-SDF for NP0237414 ((1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid)

PDB for NP0237414 ((1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid)

3D PDB for NP0237414 ((1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid)

SMILES for NP0237414 ((1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid)

INCHI for NP0237414 ((1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid)

Structure for NP0237414 ((1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid)

3D Structure for NP0237414 ((1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid)