NP-MRD: Showing NP-Card for Citrusin IX (NP0085185)

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Record Information

Version

2.0

Created at

2022-04-29 05:46:44 UTC

Updated at

2022-04-29 05:46:44 UTC

NP-MRD ID

NP0085185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Citrusin IX

Description

Citrusin IX is found in Citrus sp. . Based on a literature review very few articles have been published on 3-[(3S,9S,12S,18S,21S,24S)-9-benzyl-12,18-bis[(2S)-butan-2-yl]-11,14,17,20,23-pentahydroxy-2,8-dioxo-1,7,10,13,16,19,22-heptaazatricyclo[22.3.0.0³,⁷]Heptacosa-10,13,16,19,22-pentaen-21-yl]propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207462D          

 58 61  0  0  1  0            999 V2000
    5.6157   -0.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    0.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    1.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0088    1.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    1.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    1.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.6840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9916    3.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    5.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    4.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.2773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    2.5869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1752    3.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8256    3.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    3.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    2.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    2.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    1.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    2.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    3.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    2.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -1.0270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2739   -1.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -2.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0148   -1.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -1.2020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1670   -1.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8065   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -2.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -0.3876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726   -3.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -3.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -4.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -4.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -2.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -1.7937    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  1  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 17 29  2  0  0  0  0
  9 30  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  1  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  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  1  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  2  0  0  0  0
 37 47  2  0  0  0  0
 35 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 34 55  2  0  0  0  0
 33 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 31 58  1  0  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
    5.5109    4.7540   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284    3.4978   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    3.8019   -1.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6889    4.9649   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    2.6248   -1.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7624    2.3437   -0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    1.7079    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    0.6881    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    2.1282   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    3.2911    0.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    3.5157    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    4.6785    1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    2.4402    0.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0169    3.0666    0.7191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2081    3.9013    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979    3.9118   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6587    4.5535   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    1.5582    1.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    0.2565    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -0.0281    2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594   -0.8827    0.8958 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6915   -2.5956   -0.7286 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9518   -4.5207   -2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -4.2866   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -2.8204   -0.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -1.9169   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669   -2.4002   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -0.4212   -0.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0346   -0.0439    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -0.5037    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3794   -1.5755   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -3.4249   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -2.5562   -2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -4.6649   -3.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -5.3375   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207462D          

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  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
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  2 31  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 27 45  1  0  0  0  0
 45 46  2  0  0  0  0
 37 47  2  0  0  0  0
 35 48  1  6  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
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 57 58  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(N)=O)NC2=O)[C@@H](C)CC)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C38H56N8O8/c1-5-22(3)31-35(51)40-21-30(48)43-32(23(4)6-2)36(52)42-26(20-24-12-8-7-9-13-24)37(53)46-19-11-15-28(46)38(54)45-18-10-14-27(45)34(50)41-25(33(49)44-31)16-17-29(39)47/h7-9,12-13,22-23,25-28,31-32H,5-6,10-11,14-21H2,1-4H3,(H2,39,47)(H,40,51)(H,41,50)(H,42,52)(H,43,48)(H,44,49)/t22-,23-,25-,26-,27-,28-,31-,32-/m0/s1

> <INCHI_KEY>
KPJRKUNETLDWFC-NVKAFBBPSA-N

> <FORMULA>
C38H56N8O8

> <MOLECULAR_WEIGHT>
752.914

> <EXACT_MASS>
752.422110795

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.98589021374184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,9S,12S,18S,21S,24S)-9-benzyl-12,18-bis[(2S)-butan-2-yl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{3,7}]heptacosan-21-yl]propanamide

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
-0.6187052466666684

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.120572149233407

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.653127391013461

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5829055763573088

> <JCHEM_POLAR_SURFACE_AREA>
229.20999999999998

> <JCHEM_REFRACTIVITY>
196.3909

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,9S,12S,18S,21S,24S)-9-benzyl-12,18-bis[(2S)-butan-2-yl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{3,7}]heptacosan-21-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      10.483  -0.918   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.842  -0.946   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.137   0.745   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.066  -0.483   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.521   0.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.491   1.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.018   2.008   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       7.483   2.139   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       8.364   3.402   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.830   3.534   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.391   5.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.451   6.128   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.013   7.604   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.072   8.722   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.634  10.198   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       9.570   8.363   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.894   5.369   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.834   4.251   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.407   4.829   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.194   6.354   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.408   7.301   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.766   6.932   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.553   8.457   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       0.979   5.407   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       1.193   3.881   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.406   2.356   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.064   1.601   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.235   4.459   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.456   6.845   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.245   4.665   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.308  -1.917   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       9.845  -2.013   0.000  0.00  0.00           H+0
HETATM   33  N   UNK     0       6.771  -2.016   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.892  -3.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.796  -3.809   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       3.761  -2.669   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.321  -3.217   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.128  -2.244   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.312  -2.791   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.505  -1.818   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.557  -4.311   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.997  -4.859   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       0.882  -3.764   0.000  0.00  0.00           H+0
HETATM   44  N   UNK     0       1.373  -0.723   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       0.048   0.061   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.294  -0.695   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.076  -4.737   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.327  -5.276   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.362  -6.416   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.867  -6.089   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.903  -7.229   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.433  -8.696   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.928  -9.023   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.893  -7.883   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.934  -4.887   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.390  -3.508   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.691  -4.331   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.876  -3.348   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    3    6    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24   25                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   19   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   45                                                       
CONECT   28   25                                                            
CONECT   29   17                                                            
CONECT   30    9                                                            
CONECT   31    2   32   33   58                                             
CONECT   32   31                                                            
CONECT   33   31   34   56                                                  
CONECT   34   33   35   55                                                  
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   47                                                  
CONECT   38   37   39   43   44                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   38   45                                                       
CONECT   45   44   27   46                                                  
CONECT   46   45                                                            
CONECT   47   37                                                            
CONECT   48   35   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   34                                                            
CONECT   56   33   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   31                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Value	Source
3-[(3S,9S,12S,18S,21S,24S)-9-Benzyl-12,18-bis[(2S)-butan-2-yl]-11,14,17,20,23-pentahydroxy-2,8-dioxo-1,7,10,13,16,19,22-heptaazatricyclo[22.3.0.0,]heptacosa-10,13,16,19,22-pentaen-21-yl]propanimidate	Generator

Chemical Formula

C₃₈H₅₆N₈O₈

Average Mass

752.9140 Da

Monoisotopic Mass

752.42211 Da

IUPAC Name

3-[(3S,9S,12S,18S,21S,24S)-9-benzyl-12,18-bis[(2S)-butan-2-yl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{3,7}]heptacosan-21-yl]propanamide

Traditional Name

3-[(3S,9S,12S,18S,21S,24S)-9-benzyl-12,18-bis[(2S)-butan-2-yl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{3,7}]heptacosan-21-yl]propanamide

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(N)=O)NC2=O)[C@@H](C)CC)[C@@H](C)CC

InChI Identifier

InChI=1S/C38H56N8O8/c1-5-22(3)31-35(51)40-21-30(48)43-32(23(4)6-2)36(52)42-26(20-24-12-8-7-9-13-24)37(53)46-19-11-15-28(46)38(54)45-18-10-14-27(45)34(50)41-25(33(49)44-31)16-17-29(39)47/h7-9,12-13,22-23,25-28,31-32H,5-6,10-11,14-21H2,1-4H3,(H2,39,47)(H,40,51)(H,41,50)(H,42,52)(H,43,48)(H,44,49)/t22-,23-,25-,26-,27-,28-,31-,32-/m0/s1

InChI Key

KPJRKUNETLDWFC-NVKAFBBPSA-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
Citrus sp.	Plant	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	1.16	ALOGPS
logP	-0.62	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	196.39 m³·mol⁻¹	ChemAxon
Polarizability	79.99 Å³	ChemAxon
Number of Rings	4	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

C00054943

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

163184128

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Citrusin IX (NP0085185)

MOL for NP0085185 (Citrusin IX)

3D MOL for NP0085185 (Citrusin IX)

3D SDF for NP0085185 (Citrusin IX)

3D-SDF for NP0085185 (Citrusin IX)

PDB for NP0085185 (Citrusin IX)

3D PDB for NP0085185 (Citrusin IX)

SMILES for NP0085185 (Citrusin IX)

INCHI for NP0085185 (Citrusin IX)

Structure for NP0085185 (Citrusin IX)

3D Structure for NP0085185 (Citrusin IX)