NP-MRD: Showing NP-Card for Citrinadin D (NP0013097)

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Record Information

Version

2.0

Created at

2021-01-05 22:34:03 UTC

Updated at

2021-07-15 17:13:33 UTC

NP-MRD ID

NP0013097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Citrinadin D

Provided By

NPAtlas

Description

Citrinadin D is found in Pseudoalteromonas sp. OT59. Based on a literature review very few articles have been published on Citrinadin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106553D          

 91 96  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042106553D          

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M  END
> <DATABASE_ID>
NP0013097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])[C@]3([H])N(C([H])([H])[C@]1(N([H])C([H])([H])[H])C([H])([H])[C@]1(C(=O)N([H])C4=C(C([H])=C([H])C([H])=C14)C(=O)[C@@]1([H])OC1(C([H])([H])[H])C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H48N4O6/c1-17(2)23(34)27(39)42-20-12-18(3)37-16-31(35-8)15-32(30(6,7)33(31,41)14-19(37)13-20)22-11-9-10-21(24(22)36-28(32)40)25(38)26-29(4,5)43-26/h9-11,17-20,23,26,35,41H,12-16,34H2,1-8H3,(H,36,40)/t18-,19+,20+,23-,26+,31+,32-,33-/m0/s1

> <INCHI_KEY>
JBDQCKJFWOEAKF-HYFDBWGLSA-N

> <FORMULA>
C33H48N4O6

> <MOLECULAR_WEIGHT>
596.769

> <EXACT_MASS>
596.357385282

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.09769643298524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3aR,6S,8R,9aR,10aS)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-1',2',3,3a,4,6,7,8,9,9a,10,10a-dodecahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.4968948116666674

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.61984158998997

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.056940974740126

> <JCHEM_PKA_STRONGEST_BASIC>
9.366134656197165

> <JCHEM_POLAR_SURFACE_AREA>
146.52

> <JCHEM_REFRACTIVITY>
162.59119999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aR,6S,8R,9aR,10aS)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-3,4,6,7,8,9,9a,10-octahydro-1'H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-2-amino-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 96  0  0  0  0  0  0  0  0999 V2000
    0.1381    2.5330    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    1.4654    1.3158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.1298    1.0167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9019   -0.3042    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.7070    0.7930 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -1.1132    1.4575 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9519   -2.4195    2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -1.2002    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    0.2031   -0.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6581    0.4016   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    1.2881   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    1.9033    0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991    1.5366   -0.9310 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6815    2.5163   -0.2256 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672    0.2145   -0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8838   -0.1905    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    0.3449   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    0.6222   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -0.2720   -0.5262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7967    0.2511   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -0.3384   -0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0701   -1.7101   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -0.3405   -0.9405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8205   -1.5186   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    0.8504   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174   -0.7097    0.2649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6132   -0.6344    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -2.1021    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -3.1912    0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977   -2.1011    0.3404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -0.7627    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248   -0.2624    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2721   -1.1575    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0053   -2.4200    0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6801   -0.8030    0.7821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1469    0.4698    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3209    0.0192   -0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7362   -0.4463   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520    0.5815   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3055    1.0914    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050    1.9298    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    1.4289    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236    0.0816    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    3.3359    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    2.3765    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    3.0479    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.5420    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -1.1804    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    0.4553    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -0.3432    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -3.1754    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -2.2214    3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -2.7772    2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -1.3820    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -1.9619   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    0.8608    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878    1.7963   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532    2.3431    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4103    3.4959   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -0.5832   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557   -0.1555    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697    0.4071    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2032   -1.2530    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816    0.3663   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6436   -0.5227   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5509    1.2503   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    0.5382   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    1.6669   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.2092   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -0.1117   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.3507   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -2.0729    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.8228   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -2.3157   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -1.1393   -2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    0.8154   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364    0.7467   -2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.8144   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -1.6092    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -0.0775    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035   -2.9888    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3370   -1.6561    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5844   -1.4256   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1330    0.3278   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3427   -0.6662    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3264    1.6638   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1538    0.5248   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6262   -0.0126   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2921    1.5754    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809    3.0235    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    2.1804    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  6
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 32 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 21  3  1  0
 43 26  1  0
 27  3  1  0
 43 31  1  0
 19  5  1  0
 37 35  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  4 48  1  0
  4 49  1  0
  6 50  1  1
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  1
 13 57  1  6
 14 58  1  0
 14 59  1  0
 15 60  1  6
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  6
 20 70  1  0
 20 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
 27 79  1  0
 27 80  1  0
 30 81  1  0
 35 82  1  1
 38 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
 42 91  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.138   2.533   0.949  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.641   1.465   1.316  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.392   0.130   1.017  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.902  -0.304   1.641  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.934  -0.707   0.793  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.103  -1.113   1.458  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.952  -2.420   2.225  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.316  -1.200   0.517  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.460   0.203  -0.046  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.658   0.402  -0.717  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.600   1.288  -0.250  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.321   1.903   0.806  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.899   1.537  -0.931  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.681   2.516  -0.226  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.667   0.215  -0.855  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.884  -0.191   0.591  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.014   0.345  -1.504  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.248   0.622  -0.834  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.076  -0.272  -0.526  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.797   0.251  -1.181  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.315  -0.338  -0.395  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.070  -1.710  -0.321  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.677  -0.341  -0.941  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.821  -1.519  -1.926  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.130   0.850  -1.693  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.517  -0.710   0.265  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.613  -0.634   1.486  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.985  -2.102   0.204  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.347  -3.191   0.059  0.00  0.00           O+0
HETATM   30  N   UNK     0      -4.398  -2.101   0.340  0.00  0.00           N+0
HETATM   31  C   UNK     0      -4.809  -0.763   0.466  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.125  -0.262   0.616  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.272  -1.157   0.718  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.005  -2.420   0.758  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.680  -0.803   0.782  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.147   0.470   0.990  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.321   0.019  -0.293  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.736  -0.446  -0.682  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.552   0.582  -1.431  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.306   1.091   0.711  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.205   1.930   0.657  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.942   1.429   0.513  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.724   0.082   0.416  0.00  0.00           C+0
HETATM   44  H   UNK     0       0.053   3.336   1.749  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.238   2.377   0.879  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.279   3.048   0.047  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.072   1.542   2.256  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.634  -1.180   2.306  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.283   0.455   2.360  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.390  -0.343   2.213  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.386  -3.175   1.645  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.491  -2.221   3.219  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.986  -2.777   2.436  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.185  -1.382   1.171  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.144  -1.962  -0.234  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.461   0.861   0.851  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.788   1.796  -1.981  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.753   2.343   0.787  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.410   3.496  -0.439  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.100  -0.583  -1.366  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.956  -0.156   1.186  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.670   0.407   1.079  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.203  -1.253   0.577  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.982   0.366  -2.608  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.644  -0.523  -1.197  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.551   1.250  -1.139  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.489   0.538  -1.911  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.933   1.667  -0.639  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.305  -1.209  -1.137  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.689  -0.112  -2.236  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.800   1.351  -1.252  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.060  -2.073   0.567  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.870  -1.823  -1.941  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.107  -2.316  -1.716  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.581  -1.139  -2.947  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.257   0.815  -1.758  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.836   0.747  -2.784  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.731   1.814  -1.396  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.383  -1.609   1.924  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.194  -0.078   2.259  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.003  -2.989   0.339  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.337  -1.656   1.103  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.584  -1.426  -1.216  0.00  0.00           H+0
HETATM   84  H   UNK     0     -11.133   0.328  -1.344  0.00  0.00           H+0
HETATM   85  H   UNK     0     -11.343  -0.666   0.208  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.326   1.664  -1.296  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.154   0.525  -2.358  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.626  -0.013  -1.606  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.292   1.575   0.852  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.381   3.023   0.736  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.157   2.180   0.481  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47                                                  
CONECT    3    2    4   21   27                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6   19                                                  
CONECT    6    5    7    8   50                                             
CONECT    7    6   51   52   53                                             
CONECT    8    6    9   54   55                                             
CONECT    9    8   10   18   56                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   57                                             
CONECT   14   13   58   59                                                  
CONECT   15   13   16   17   60                                             
CONECT   16   15   61   62   63                                             
CONECT   17   15   64   65   66                                             
CONECT   18    9   19   67   68                                             
CONECT   19   18   20    5   69                                             
CONECT   20   19   21   70   71                                             
CONECT   21   20   22   23    3                                             
CONECT   22   21   72                                                       
CONECT   23   21   24   25   26                                             
CONECT   24   23   73   74   75                                             
CONECT   25   23   76   77   78                                             
CONECT   26   23   27   28   43                                             
CONECT   27   26    3   79   80                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   81                                                  
CONECT   31   30   32   43                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   82                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39   35                                             
CONECT   38   37   83   84   85                                             
CONECT   39   37   86   87   88                                             
CONECT   40   32   41   89                                                  
CONECT   41   40   42   90                                                  
CONECT   42   41   43   91                                                  
CONECT   43   42   26   31                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   30                                                            
CONECT   82   35                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  192    0
END

RDKit          3D

91 96  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  6
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  9 18  1  0
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 23 24  1  6
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 26 28  1  6
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 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 32 40  1  0
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 41 42  1  0
 42 43  2  0
 21  3  1  0
 43 26  1  0
 27  3  1  0
 43 31  1  0
 19  5  1  0
 37 35  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  4 48  1  0
  4 49  1  0
  6 50  1  1
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  1
 13 57  1  6
 14 58  1  0
 14 59  1  0
 15 60  1  6
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  6
 20 70  1  0
 20 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
 27 79  1  0
 27 80  1  0
 30 81  1  0
 35 82  1  1
 38 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
 42 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3AR,6S,8R,9ar,10as)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,3a,4,6,7,8,9,9a,10,10a-decahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-2-amino-3-methylbutanoic acid	Generator

Chemical Formula

C₃₃H₄₈N₄O₆

Average Mass

596.7690 Da

Monoisotopic Mass

596.35739 Da

IUPAC Name

(2R,3aR,6S,8R,9aR,10aS)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-1',2',3,3a,4,6,7,8,9,9a,10,10a-dodecahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-2-amino-3-methylbutanoate

Traditional Name

(2R,3aR,6S,8R,9aR,10aS)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-3,4,6,7,8,9,9a,10-octahydro-1'H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-2-amino-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CN[C@@]12C[C@]3(C(=O)NC4=C(C=CC=C34)C(=O)[C@H]3OC3(C)C)C(C)(C)[C@@]1(O)C[C@H]1C[C@@H](C[C@H](C)N1C2)OC(=O)[C@@H](N)C(C)C

InChI Identifier

InChI=1S/C33H48N4O6/c1-17(2)23(34)27(39)42-20-12-18(3)37-16-31(35-8)15-32(30(6,7)33(31,41)14-19(37)13-20)22-11-9-10-21(24(22)36-28(32)40)25(38)26-29(4,5)43-26/h9-11,17-20,23,26,35,41H,12-16,34H2,1-8H3,(H,36,40)/t18-,19+,20+,23-,26+,31+,32-,33-/m0/s1

InChI Key

JBDQCKJFWOEAKF-HYFDBWGLSA-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
Pseudoalteromonas sp. OT59	NPAtlas	25058318

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	1.98	ALOGPS
logP	2.5	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.59 m³·mol⁻¹	ChemAxon
Polarizability	67.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011959

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586427

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Citrinadin D (NP0013097)

MOL for NP0013097 (Citrinadin D)

3D MOL for NP0013097 (Citrinadin D)

3D SDF for NP0013097 (Citrinadin D)

3D-SDF for NP0013097 (Citrinadin D)

PDB for NP0013097 (Citrinadin D)

3D PDB for NP0013097 (Citrinadin D)

SMILES for NP0013097 (Citrinadin D)

INCHI for NP0013097 (Citrinadin D)

Structure for NP0013097 (Citrinadin D)

3D Structure for NP0013097 (Citrinadin D)