Np mrd loader

Showing NP-Card for Citrusin III (NP0049195)

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Record Information
Version2.0
Created at2022-03-17 21:08:37 UTC
Updated at2022-03-17 21:08:37 UTC
NP-MRD IDNP0049195
Secondary Accession NumbersNone
Natural Product Identification
Common NameCitrusin III
Description Citrusin III is found in Citrus medica, Citrus sinensis and Citrus sudachi .
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049195 (Citrusin III)


  Mrv1533004181502492D          

 52 55  0  0  0  0            999 V2000
    6.3285   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706    2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388    4.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345    4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    4.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    4.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    5.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    4.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598    5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    5.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    7.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    7.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    8.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    7.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    6.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    4.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    4.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    1.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  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  0  0  0  0
 12 13  1  0  0  0  0
  9 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  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  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
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
Download

3D MOL for NP0049195 (Citrusin III)

Download
3D SDF for NP0049195 (Citrusin III)

  Mrv1533004181502492D          

 52 55  0  0  0  0            999 V2000
    6.3285   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706    2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388    4.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345    4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    4.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    4.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    5.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    4.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598    5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    5.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    7.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    7.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    8.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    7.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    6.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    4.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    4.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    1.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  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  0  0  0  0
 12 13  1  0  0  0  0
  9 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  1  0  0  0  0
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 16 19  1  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  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
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0049195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C2CCCN2C(=O)C(CO)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)41-26(16-21(3)4)35(51)42-13-5-7-28(42)34(50)40-25(17-22-9-11-23(45)12-10-22)31(47)37-18-30(46)38-27(19-44)36(52)43-14-6-8-29(43)33(49)39-24/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,50)(H,41,48)

> <INCHI_KEY>
JXSBDUVWEXYABO-UHFFFAOYSA-N

> <FORMULA>
C36H53N7O9

> <MOLECULAR_WEIGHT>
727.86

> <EXACT_MASS>
727.390476315

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.84462838161284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.964994676333334

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.552392224170756

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.4991055163257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844581818516952

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999998

> <JCHEM_REFRACTIVITY>
187.45690000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049195 (Citrusin III)
Download
PDB for NP0049195 (Citrusin III)
HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      11.813  -1.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.353  -1.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.144  -2.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.102  -0.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.310   1.217   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.059   2.563   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.585   2.358   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.171   0.934   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.526   3.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.062   3.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.425   5.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.170   5.567   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.940   5.002   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      17.052   6.067   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.592   6.115   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.686   7.563   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.798   8.628   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      19.276   8.198   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      15.207   7.993   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      15.067   9.527   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.326  10.414   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.669  10.172   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.411   9.285   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      11.125  10.132   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.215  11.669   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.748   9.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.462  10.288   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.553  11.826   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.267  12.673   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.357  14.210   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.734  14.900   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.824  16.438   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.020  14.053   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.929  12.516   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       9.658   7.904   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.194   7.427   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.048   8.456   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.875   5.920   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.542   5.149   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.864   3.643   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.964   3.428   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       9.021   4.891   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       8.481   3.448   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.115   2.738   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.460   2.260   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.921   0.818   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.402   0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.862  -0.879   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.422   1.752   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      10.979   2.514   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      11.771   1.193   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.022  -0.153   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   26   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

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3D PDB for NP0049195 (Citrusin III)
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SMILES for NP0049195 (Citrusin III)
CC(C)CC1NC(=O)C2CCCN2C(=O)C(CO)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O
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INCHI for NP0049195 (Citrusin III)
InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)41-26(16-21(3)4)35(51)42-13-5-7-28(42)34(50)40-25(17-22-9-11-23(45)12-10-22)31(47)37-18-30(46)38-27(19-44)36(52)43-14-6-8-29(43)33(49)39-24/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,50)(H,41,48)
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SynonymsNot Available
Chemical FormulaC36H53N7O9
Average Mass727.8600 Da
Monoisotopic Mass727.39048 Da
IUPAC Name15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone
Traditional Name15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone
CAS Registry Number139626-30-5
SMILES
CC(C)CC1NC(=O)C2CCCN2C(=O)C(CO)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O
InChI Identifier
InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)41-26(16-21(3)4)35(51)42-13-5-7-28(42)34(50)40-25(17-22-9-11-23(45)12-10-22)31(47)37-18-30(46)38-27(19-44)36(52)43-14-6-8-29(43)33(49)39-24/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,50)(H,41,48)
InChI KeyJXSBDUVWEXYABO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus medicaLOTUS Database
Citrus sinensisLOTUS Database
Citrus sudachiPlant
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentCyclic peptides  
Alternative Parents
Substituents
  • Cyclic alpha peptide
    • 

  • Alpha-amino acid or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Cyclic carboximidic acid
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary alcohol
    • 

  • Organopnictogen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.34ALOGPS
logP-0.96ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area226.58 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity187.46 m³·mol⁻¹ChemAxon
Polarizability75.84 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018076  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available