Np mrd loader

Showing NP-Card for Citrusin VIII (NP0024252)

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Record Information
Version2.0
Created at2021-06-19 16:41:20 UTC
Updated at2021-06-29 23:48:27 UTC
NP-MRD IDNP0024252
Secondary Accession NumbersNone
Natural Product Identification
Common NameCitrusin VIII
Provided ByJEOL DatabaseJEOL Logo
Description Citrusin VIII is found in Citrus medica var. sarcodactylis. Citrusin VIII was first documented in 2002 (Matsumoto, T., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0024252 (Citrusin VIII)


  Mrv1652306192118413D          

122125  0  0  0  0            999 V2000
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    5.1599    1.9630   -2.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6306    1.7285   -1.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9052    3.0734   -1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.9246   -3.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5946    0.8939   -3.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.2966   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.5385   -2.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5530   -3.1609   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.3982   -0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    0.5570    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    1.1848    0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2648   -0.7937    3.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -1.2992    3.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -2.6175    3.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -2.9911    4.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0024252 (Citrusin VIII)

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
    5.6485    2.7117   -3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599    1.9630   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    1.7285   -1.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9052    3.0734   -1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.9246   -3.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5946    0.8939   -3.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.2966   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.5385   -2.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.6978   -1.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8784   -2.1302   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -3.2951   -0.8176 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0925   -3.5289    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -3.1609   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.3982   -0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    0.5570    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    1.1848    0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0024252 (Citrusin VIII)


  Mrv1652306192118413D          

122125  0  0  0  0            999 V2000
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    3.3959   -1.2094   -4.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -0.5006   -3.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -1.0333   -2.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    3.6907   -3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670    2.1423   -4.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.8769   -3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    2.5225   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    1.0054   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    1.1599   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    2.9265   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    3.6696   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    3.6611   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    1.4598   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    1.5461   -3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -0.5288   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.2512   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -2.2596   -2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -4.2022   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -3.6015   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -2.7315    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -4.4668    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -4.0577    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -2.3049    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -3.0429   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4587   -0.8326    3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -3.2344    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -5.0977    4.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0024252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H63N9O8/c1-9-24(6)35-41(58)46-26(8)37(54)45-25(7)36(53)44-21-34(52)47-32(18-23(4)5)42(59)51-16-12-15-33(51)40(57)49-31(19-27-20-43-29-14-11-10-13-28(27)29)38(55)48-30(17-22(2)3)39(56)50-35/h10-11,13-14,20,22-26,30-33,35,43H,9,12,15-19,21H2,1-8H3,(H,44,53)(H,45,54)(H,46,58)(H,47,52)(H,48,55)(H,49,57)(H,50,56)/t24-,25+,26+,30+,31+,32+,33+,35+/m1/s1

> <INCHI_KEY>
KXHNUNAXSHSVTI-OPHQQNMYSA-N

> <FORMULA>
C42H63N9O8

> <MOLECULAR_WEIGHT>
822.021

> <EXACT_MASS>
821.479960025

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.70009573688147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,21S,26aS)-9-[(2R)-butan-2-yl]-3-[(1H-indol-3-yl)methyl]-12,15-dimethyl-6,21-bis(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.0071219163333311

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.991577733398225

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.600916328944313

> <JCHEM_POLAR_SURFACE_AREA>
239.79999999999998

> <JCHEM_REFRACTIVITY>
218.2237000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,21S,26aS)-9-[(2R)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-12,15-dimethyl-6,21-bis(2-methylpropyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0024252 (Citrusin VIII)

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
    5.6485    2.7117   -3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599    1.9630   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    1.7285   -1.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9052    3.0734   -1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.9246   -3.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5946    0.8939   -3.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.2966   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.5385   -2.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.6978   -1.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8784   -2.1302   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -3.2951   -0.8176 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0925   -3.5289    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -3.1609   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.3982   -0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    0.5570    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    1.1848    0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    0.8079    1.8156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1654    0.6095    3.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -0.7937    3.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -1.2992    3.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -2.6175    3.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -2.9911    4.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   -4.2329    4.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -4.3255    4.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -3.2181    4.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -1.9830    4.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -1.8636    4.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    0.0026    1.5287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.3716    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211   -0.5232    0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.8701    0.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4948    2.6174    2.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737    2.4627    2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348    2.5896    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    2.0987    0.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    1.9608   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495    2.2562   -1.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    1.3928   -2.2941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7127    2.4572   -3.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    3.7440   -2.8708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5526    3.5222   -2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    4.8379   -3.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322    0.2661   -2.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0024252 (Citrusin VIII)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.649   2.712  -3.244  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.160   1.963  -2.012  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.631   1.728  -1.930  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.905   3.073  -1.760  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.064   0.925  -3.128  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.595   0.894  -3.172  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.681   0.297  -2.364  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.508   0.539  -2.610  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.075  -0.698  -1.254  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.878  -2.130  -1.780  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.194  -3.295  -0.818  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.093  -3.529   0.217  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.553  -3.161  -0.135  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.169  -0.398  -0.155  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.450   0.557   0.793  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.505   1.185   0.818  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.677   0.808   1.816  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.165   0.610   3.252  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.265  -0.794   3.561  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.542  -1.299   3.417  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.530  -2.618   3.782  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.263  -2.991   4.164  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.216  -4.233   4.597  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.571  -4.325   4.926  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.409  -3.218   4.831  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.913  -1.983   4.398  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.551  -1.864   4.052  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.877   0.003   1.529  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.051   0.372   0.937  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.821  -0.523   0.588  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.350   1.870   0.699  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.495   2.617   2.033  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.974   2.463   2.363  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.635   2.590   1.005  0.00  0.00           C+0
HETATM   35  N   UNK     0      -4.649   2.099   0.054  0.00  0.00           N+0
HETATM   36  C   UNK     0      -5.006   1.961  -1.266  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.149   2.256  -1.639  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.999   1.393  -2.294  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.713   2.457  -3.372  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.025   3.744  -2.871  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.553   3.522  -2.532  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.135   4.838  -3.938  0.00  0.00           C+0
HETATM   43  N   UNK     0      -4.732   0.266  -2.897  0.00  0.00           N+0
HETATM   44  C   UNK     0      -4.301  -0.824  -3.580  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.133  -1.653  -3.961  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.810  -1.012  -3.853  0.00  0.00           C+0
HETATM   47  N   UNK     0      -2.648  -2.157  -4.743  0.00  0.00           N+0
HETATM   48  C   UNK     0      -1.621  -2.503  -5.559  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.693  -3.558  -6.196  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.406  -1.569  -5.715  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.726  -0.485  -6.738  0.00  0.00           C+0
HETATM   52  N   UNK     0       0.712  -2.401  -6.171  0.00  0.00           N+0
HETATM   53  C   UNK     0       2.053  -2.182  -6.158  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.809  -3.084  -6.526  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.612  -0.861  -5.604  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.491  -0.195  -6.655  0.00  0.00           C+0
HETATM   57  N   UNK     0       3.396  -1.209  -4.420  0.00  0.00           N+0
HETATM   58  C   UNK     0       3.644  -0.501  -3.282  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.326  -1.033  -2.408  0.00  0.00           O+0
HETATM   60  H   UNK     0       5.171   3.691  -3.340  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.467   2.142  -4.160  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.729   2.877  -3.173  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.477   2.523  -1.122  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.689   1.005  -1.958  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.463   1.160  -1.008  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.857   2.926  -1.480  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.368   3.670  -0.966  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.924   3.661  -2.683  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.336   1.460  -4.045  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.159   1.546  -3.812  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.102  -0.529  -0.932  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.150  -2.251  -2.146  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.508  -2.260  -2.668  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.231  -4.202  -1.437  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.889  -3.602  -0.264  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.051  -2.732   0.961  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.268  -4.467   0.755  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.779  -4.058   0.452  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.585  -2.305   0.545  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.349  -3.043  -0.877  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.776  -0.763  -0.200  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.933   1.864   1.688  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.951   0.903   3.959  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.680   1.286   3.436  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.459  -0.833   3.076  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.331  -3.234   3.768  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.435  -5.098   4.676  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.975  -5.277   5.265  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.460  -3.313   5.094  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.581  -1.130   4.331  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.803  -0.998   1.696  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.555   2.289   0.081  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.872   2.239   2.847  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.261   3.680   1.889  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.333   3.208   3.077  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.161   1.468   2.784  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.847   3.637   0.760  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.565   2.018   0.934  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.086   1.013  -1.836  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.666   2.735  -3.844  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.110   2.017  -4.176  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.537   4.110  -1.973  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.090   4.453  -2.188  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.431   2.787  -1.736  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.993   3.175  -3.407  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.646   4.535  -4.871  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.665   5.766  -3.595  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.184   5.060  -4.161  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.745   0.290  -2.786  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.304  -1.247  -2.913  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.384  -0.122  -4.312  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.429  -2.811  -4.754  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.144  -1.139  -4.747  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.576   0.128  -6.425  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.983  -0.925  -7.709  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.127   0.182  -6.898  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.448  -3.317  -6.534  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.809  -0.182  -5.334  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.916   0.021  -7.562  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.908   0.746  -6.282  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.333  -0.836  -6.941  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.839  -2.126  -4.434  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    3    1   63   64                                             
CONECT    3    4    2    5   65                                             
CONECT    4    3   66   67   68                                             
CONECT    5    6    3   58   69                                             
CONECT    6    7    5   70                                                  
CONECT    7    9    8    6                                                  
CONECT    8    7                                                            
CONECT    9   14   10    7   71                                             
CONECT   10    9   11   72   73                                             
CONECT   11   12   13   10   74                                             
CONECT   12   11   75   76   77                                             
CONECT   13   11   78   79   80                                             
CONECT   14    9   15   81                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15                                                            
CONECT   17   28   18   15   82                                             
CONECT   18   17   19   83   84                                             
CONECT   19   20   27   18                                                  
CONECT   20   19   21   85                                                  
CONECT   21   20   22   86                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   87                                                  
CONECT   24   25   23   88                                                  
CONECT   25   24   26   89                                                  
CONECT   26   25   27   90                                                  
CONECT   27   19   26   22                                                  
CONECT   28   29   17   91                                                  
CONECT   29   30   28   31                                                  
CONECT   30   29                                                            
CONECT   31   32   29   35   92                                             
CONECT   32   31   33   93   94                                             
CONECT   33   32   34   95   96                                             
CONECT   34   33   35   97   98                                             
CONECT   35   34   36   31                                                  
CONECT   36   38   37   35                                                  
CONECT   37   36                                                            
CONECT   38   43   39   36   99                                             
CONECT   39   38   40  100  101                                             
CONECT   40   39   41   42  102                                             
CONECT   41   40  103  104  105                                             
CONECT   42   40  106  107  108                                             
CONECT   43   44   38  109                                                  
CONECT   44   46   43   45                                                  
CONECT   45   44                                                            
CONECT   46   44   47  110  111                                             
CONECT   47   46   48  112                                                  
CONECT   48   50   49   47                                                  
CONECT   49   48                                                            
CONECT   50   52   48   51  113                                             
CONECT   51   50  114  115  116                                             
CONECT   52   53   50  117                                                  
CONECT   53   54   52   55                                                  
CONECT   54   53                                                            
CONECT   55   57   56   53  118                                             
CONECT   56   55  119  120  121                                             
CONECT   57   58   55  122                                                  
CONECT   58    5   57   59                                                  
CONECT   59   58                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   28                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   46                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   55                                                            
CONECT  119   56                                                            
CONECT  120   56                                                            
CONECT  121   56                                                            
CONECT  122   57                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  250    0
END
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3D PDB for NP0024252 (Citrusin VIII)

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SMILES for NP0024252 (Citrusin VIII)
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]
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INCHI for NP0024252 (Citrusin VIII)
InChI=1S/C42H63N9O8/c1-9-24(6)35-41(58)46-26(8)37(54)45-25(7)36(53)44-21-34(52)47-32(18-23(4)5)42(59)51-16-12-15-33(51)40(57)49-31(19-27-20-43-29-14-11-10-13-28(27)29)38(55)48-30(17-22(2)3)39(56)50-35/h10-11,13-14,20,22-26,30-33,35,43H,9,12,15-19,21H2,1-8H3,(H,44,53)(H,45,54)(H,46,58)(H,47,52)(H,48,55)(H,49,57)(H,50,56)/t24-,25+,26+,30+,31+,32+,33+,35+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H63N9O8
Average Mass822.0210 Da
Monoisotopic Mass821.47996 Da
IUPAC Name(3S,6S,9S,12S,15S,21S,26aS)-9-[(2R)-butan-2-yl]-3-[(1H-indol-3-yl)methyl]-12,15-dimethyl-6,21-bis(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
Traditional Name(3S,6S,9S,12S,15S,21S,26aS)-9-[(2R)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-12,15-dimethyl-6,21-bis(2-methylpropyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
CAS Registry NumberNot Available
SMILES
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]
InChI Identifier
InChI=1S/C42H63N9O8/c1-9-24(6)35-41(58)46-26(8)37(54)45-25(7)36(53)44-21-34(52)47-32(18-23(4)5)42(59)51-16-12-15-33(51)40(57)49-31(19-27-20-43-29-14-11-10-13-28(27)29)38(55)48-30(17-22(2)3)39(56)50-35/h10-11,13-14,20,22-26,30-33,35,43H,9,12,15-19,21H2,1-8H3,(H,44,53)(H,45,54)(H,46,58)(H,47,52)(H,48,55)(H,49,57)(H,50,56)/t24-,25+,26+,30+,31+,32+,33+,35+/m1/s1
InChI KeyKXHNUNAXSHSVTI-OPHQQNMYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus medica var. sarcodactylisJEOL database
    • Matsumoto, T., et al, Chem. Pharm. Bull. 50, 857 (2002)
Chemical Taxonomy
ClassificationNot classified
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
logP2.11ALOGPS
logP1.01ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area239.8 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity218.22 m³·mol⁻¹ChemAxon
Polarizability86.7 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Matsumoto, T., et al. (2002). Matsumoto, T., et al, Chem. Pharm. Bull. 50, 857 (2002). Chem. Pharm. Bull..