NP-MRD: Showing NP-Card for n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid (NP0304868)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 20:15:29 UTC

Updated at

2022-09-10 20:15:29 UTC

NP-MRD ID

NP0304868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid

Description

N-[3-({[(4S,5S,6R)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzene-1-carboximidic acid belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid is found in Euphorbia milii. Based on a literature review very few articles have been published on N-[3-({[(4S,5S,6R)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102222152D          

 58 64  0  0  1  0            999 V2000
    3.8096    5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    5.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    5.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    4.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    4.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    2.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    1.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    1.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6589    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    0.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    1.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    3.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4626    2.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    3.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    3.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    3.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631    5.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1966    5.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723    5.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388    5.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    4.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    1.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493    2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    2.7316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3863    3.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 27 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 23 46  2  0  0  0  0
 19 46  1  0  0  0  0
 15 47  1  0  0  0  0
 11 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  6  0  0  0
 11 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  8 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

107113  0  0  0  0  0  0  0  0999 V2000
   -7.0090   -3.7291    3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8024   -3.3968    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7054   -2.6879    1.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7564   -3.7474    1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128   -3.3846   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820   -1.8884   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4703   -1.3510   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541   -0.0327   -1.7217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3228    0.7879   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    1.3261   -2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    1.0223   -0.2953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5914    2.1169   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    1.7646   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    2.6144   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.2873    0.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2039   -0.2667   -0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.2607    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    0.2505    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -0.8136   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -1.9150   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -2.2835   -1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -1.5094   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.4002   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    0.5457   -1.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    0.9905    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    0.4973    1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610    2.0206   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385    2.8428   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    4.1453   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    4.4720   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3755    3.5793    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    4.1682    1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096    2.3399    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444    1.1147    1.5341 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    0.0570    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0203   -1.1543    1.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858   -0.0589    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277    0.9895    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    0.8481    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5253   -0.4252    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7088   -1.4983    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3926   -1.3584    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6237   -2.5305    0.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7335   -2.7831   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6955   -3.4689    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -0.0657   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -0.1889   -0.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3521   -0.5365   -1.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084   -1.3966    0.3038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3367   -2.4337    0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    1.2766    0.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7730    2.0902    1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540    1.9391    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6730    0.8403    0.1611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6539    0.8693   -1.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8605    0.8409   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8238   -0.3070   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6613    2.1662   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0980   -3.5957    3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256   -4.8071    3.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -3.0810    3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -3.8580   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740   -3.7560   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3055   -2.0273   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6206   -0.1956   -2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    3.0931   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    2.4680   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    2.5984    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    3.7148   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    0.4158    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -2.5587   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -3.1629   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208   -1.8359   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    0.9953    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031    2.5537   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051    4.7493   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    5.5006   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140    3.5625    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931   -1.5832    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4031    1.9808    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6977    1.6983    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5751   -0.5132   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075   -2.5079    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160   -2.0303   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855   -2.8194   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -3.7813   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972   -4.1446    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5941   -4.1426    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564   -3.0319    2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    0.8030    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    0.1994   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -1.2738    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -2.2394   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    0.2997    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    1.4826    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212    2.8333    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    2.6876    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5239    2.6999   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1127    2.4553    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774   -0.0894    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4738    1.8909   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9908   -0.6647    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7941   -0.0121   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5054   -1.2082   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9769    2.9924   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3818    2.0897    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2431    2.2254   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
 52 51  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 49  1  0
 49 50  1  0
 49 47  1  0
 47 48  1  6
 47 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 46  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 11 12  1  6
 11  9  1  0
  9 10  2  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 11 51  1  0
 56 54  1  0
  9  8  1  0
 11 47  1  0
 46 19  1  0
 33 27  1  0
 42 37  1  0
 52 95  1  0
 52 96  1  0
 52 97  1  0
 51 94  1  1
 53 98  1  0
 53 99  1  0
 54100  1  6
 55101  1  1
  8 65  1  6
  7 64  1  0
  5 62  1  0
  5 63  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
 49 92  1  1
 50 93  1  0
 48 91  1  0
 15 70  1  1
 20 71  1  0
 21 72  1  0
 22 73  1  0
 46 90  1  0
 26 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 32 78  1  0
 36 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 44 84  1  0
 44 85  1  0
 44 86  1  0
 45 87  1  0
 45 88  1  0
 45 89  1  0
 14 67  1  0
 14 68  1  0
 14 69  1  0
 12 66  1  0
 57102  1  0
 57103  1  0
 57104  1  0
 58105  1  0
 58106  1  0
 58107  1  0
M  END


  Mrv1652309102222152D          

 58 64  0  0  1  0            999 V2000
    3.8096    5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    5.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    5.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    4.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    4.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    2.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    1.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    1.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6589    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    0.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    1.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    3.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4626    2.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    3.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    3.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    3.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631    5.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1966    5.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723    5.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388    5.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    4.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    1.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493    2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    2.7316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3863    3.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 27 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 23 46  2  0  0  0  0
 19 46  1  0  0  0  0
 15 47  1  0  0  0  0
 11 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  6  0  0  0
 11 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  8 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2C(C3C=C(COC(C)=O)[C@@H](O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC(=C5)N=C(O)C5=CC=CC(O)=C5N=C(O)C5=CC=CC=C5N(C)C)C(C)=CC14C3=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H49N3O10/c1-23-21-44-24(2)18-32-35(43(32,4)5)31(38(44)52)20-27(22-57-25(3)49)37(51)45(44,56)39(23)58-42(55)26-12-10-13-28(19-26)46-41(54)30-15-11-17-34(50)36(30)47-40(53)29-14-8-9-16-33(29)48(6)7/h8-17,19-21,24,31-32,35,37,39,50-51,56H,18,22H2,1-7H3,(H,46,54)(H,47,53)/t24?,31?,32?,35?,37-,39+,44?,45+/m1/s1

> <INCHI_KEY>
SKCATJBUGYGTAL-KTDNCFPCSA-N

> <FORMULA>
C45H49N3O10

> <MOLECULAR_WEIGHT>
791.898

> <EXACT_MASS>
791.34179479

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
83.63273407778928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-({[(4S,5S,6R)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzene-1-carboximidic acid

> <JCHEM_LOGP>
7.076701523529636

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.609989248650653

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.098907264062699

> <JCHEM_PKA_STRONGEST_BASIC>
2.6236279571613554

> <JCHEM_POLAR_SURFACE_AREA>
198.78

> <JCHEM_REFRACTIVITY>
221.98710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-({[(4S,5S,6R)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       7.111  11.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.918  10.028   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.478  10.575   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.164   8.508   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.970   7.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.216   6.015   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.710   5.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.365   4.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.202   3.168   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.138   1.944   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.066   2.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.049   1.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.554   1.482   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.347   0.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.497   3.021   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.230   3.896   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.161   3.236   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.286   1.701   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.429   4.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.305   5.646   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.572   6.521   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.963   5.861   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.087   4.326   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -5.479   3.666   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -6.746   4.541   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.622   6.076   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.138   3.881   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.262   2.346   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.653   1.686   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.920   2.561   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.796   4.096   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -12.063   4.971   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.405   4.756   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -9.281   6.291   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0     -10.548   7.166   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.939   6.506   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.424   8.701   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.691   9.576   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.567  11.111   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.176  11.771   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.908  10.896   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.032   9.361   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -7.765   8.486   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -7.889   6.951   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.374   9.146   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.820   3.451   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.955   3.513   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.705   4.413   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.959   5.099   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.588   5.799   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.947   0.897   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.031  -0.340   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.487   0.486   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.697   1.485   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.607   3.023   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.984   2.332   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.191   3.288   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.295   1.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   55                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   47   51                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   47                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   46                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   23   19                                                       
CONECT   47   15   11   48   49                                             
CONECT   48   47                                                            
CONECT   49   47    6   50                                                  
CONECT   50   49                                                            
CONECT   51   11   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54    8   56                                                  
CONECT   56   55   54   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
N-[3-({[(4S,5S,6R)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0,.0,]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzene-1-carboximidate	Generator

Chemical Formula

C₄₅H₄₉N₃O₁₀

Average Mass

791.8980 Da

Monoisotopic Mass

791.34179 Da

IUPAC Name

N-[3-({[(4S,5S,6R)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzene-1-carboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC2C(C3C=C(COC(C)=O)[C@@H](O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC(=C5)N=C(O)C5=CC=CC(O)=C5N=C(O)C5=CC=CC=C5N(C)C)C(C)=CC14C3=O)C2(C)C

InChI Identifier

InChI=1S/C45H49N3O10/c1-23-21-44-24(2)18-32-35(43(32,4)5)31(38(44)52)20-27(22-57-25(3)49)37(51)45(44,56)39(23)58-42(55)26-12-10-13-28(19-26)46-41(54)30-15-11-17-34(50)36(30)47-40(53)29-14-8-9-16-33(29)48(6)7/h8-17,19-21,24,31-32,35,37,39,50-51,56H,18,22H2,1-7H3,(H,46,54)(H,47,53)/t24?,31?,32?,35?,37-,39+,44?,45+/m1/s1

InChI Key

SKCATJBUGYGTAL-KTDNCFPCSA-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
Euphorbia milii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Ingenane diterpenoid
Benzanilide
Aromatic anilide
Oligoanthrilamide fragment
Anthranilamide
Benzoate ester
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzamide
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous amide
Tertiary alcohol
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
1,2-diol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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
logP	7.08	ChemAxon
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	2.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	221.99 m³·mol⁻¹	ChemAxon
Polarizability	83.63 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	Yes	ChemAxon

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

4478046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid (NP0304868)

MOL for NP0304868 (n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid)

3D MOL for NP0304868 (n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid)

3D SDF for NP0304868 (n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid)

3D-SDF for NP0304868 (n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid)

PDB for NP0304868 (n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid)

3D PDB for NP0304868 (n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid)

SMILES for NP0304868 (n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid)

INCHI for NP0304868 (n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid)

Structure for NP0304868 (n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid)

3D Structure for NP0304868 (n-[3-({[(4s,5s,6r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-({[2-(dimethylamino)phenyl](hydroxy)methylidene}amino)-3-hydroxybenzenecarboximidic acid)