NP-MRD: Showing NP-Card for kingianin A (NP0040537)

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Record Information

Version

2.0

Created at

2021-06-20 22:40:41 UTC

Updated at

2021-06-30 00:14:30 UTC

NP-MRD ID

NP0040537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kingianin A

Provided By

JEOL Database JEOL Logo

Description

Kingianin B belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. kingianin A is found in Endiandra kingiana. kingianin A was first documented in 2011 (Leverrier, A., et al.). Based on a literature review very few articles have been published on Kingianin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100403D          

 94102  0  0  0  0            999 V2000
   -7.5459   -1.2232    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -0.2025    0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9068   -0.8077   -0.6685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -0.9419   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -0.5655    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070   -1.5858   -1.3152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8570   -0.6283   -2.1473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8814    0.3383   -1.3912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1090    1.3573   -2.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1426    1.2989   -3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5482    0.0076   -2.2813 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3756    0.1364   -3.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3005    3.4414   -2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1715    0.8647    2.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3932    1.1938    3.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 94102  0  0  0  0  0  0  0  0999 V2000
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   -6.9107   -0.2025    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100403D          

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 24 74  1  0  0  0  0
 23 73  1  0  0  0  0
 27 75  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])[C@@]1([H])[C@]([H])(C([H])([H])C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])[C@]2([H])C([H])=C([H])[C@@]3([H])[C@@]4([H])C([H])=C([H])[C@]([H])([C@]5([H])[C@]([H])(C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])C6=C([H])C([H])=C7OC([H])([H])OC7=C6[H])[C@]45[H])[C@@]3([H])[C@]12[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N2O6/c1-3-41-35(43)17-29-27(13-21-5-11-31-33(15-21)47-19-45-31)25-8-7-23-24-9-10-26(37(23)39(25)29)40-30(18-36(44)42-4-2)28(38(24)40)14-22-6-12-32-34(16-22)48-20-46-32/h5-12,15-16,23-30,37-40H,3-4,13-14,17-20H2,1-2H3,(H,41,43)(H,42,44)/t23-,24+,25-,26-,27+,28+,29-,30+,37-,38-,39-,40+/m0/s1

> <INCHI_KEY>
XNVDLXRKRUVZQX-ZUWMGKSUSA-N

> <FORMULA>
C40H46N2O6

> <MOLECULAR_WEIGHT>
650.816

> <EXACT_MASS>
650.335587209

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.10726511146392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,3R,4S,5S,6S,9S,10R,11R,12R,13R,14S)-5,12-bis[(2H-1,3-benzodioxol-5-yl)methyl]-13-[(ethylcarbamoyl)methyl]pentacyclo[8.4.2.0^{2,9}.0^{3,6}.0^{11,14}]hexadeca-7,15-dien-4-yl]-N-ethylacetamide

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.620980376000002

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.85299223414708

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.250932238701225

> <JCHEM_PKA_STRONGEST_BASIC>
-0.478419114304354

> <JCHEM_POLAR_SURFACE_AREA>
95.12

> <JCHEM_REFRACTIVITY>
182.80919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2S,3R,4S,5S,6S,9S,10R,11R,12R,13R,14S)-5,12-bis(2H-1,3-benzodioxol-5-ylmethyl)-13-[(ethylcarbamoyl)methyl]pentacyclo[8.4.2.0^{2,9}.0^{3,6}.0^{11,14}]hexadeca-7,15-dien-4-yl]-N-ethylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94102  0  0  0  0  0  0  0  0999 V2000
   -7.5459   -1.2232    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -0.2025    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068   -0.8077   -0.6685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -0.9419   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -0.5655    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070   -1.5858   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.6283   -2.1473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8814    0.3383   -1.3912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1090    1.3573   -2.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1426    1.2989   -3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    0.6901   -3.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.0076   -2.2813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8082    0.7624   -1.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3322    2.0354   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    1.8466   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.4036    0.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4805   -0.2060   -1.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3952   -0.3998    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274   -0.1403   -0.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4104    0.4759    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8420   -0.0577    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    0.4638   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.3430   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756    0.1364   -3.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    1.4194   -3.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419    2.2127   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    1.7673   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    3.4414   -2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8086    3.3257   -3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350    2.0480   -4.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -0.0775    1.5525 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1715    0.8647    2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    1.1938    3.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    0.3253    4.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    2.5345    3.5828 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    3.0324    4.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    2.9913    3.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    0.6559   -2.7826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0323    0.5682   -4.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -0.1355   -4.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4502   -1.5014   -4.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767   -2.1733   -4.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994   -1.4579   -4.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7325   -0.1280   -3.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5379    0.5605   -3.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9479    0.3856   -3.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7934   -0.7658   -3.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0658   -1.9473   -4.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3181   -0.7520    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0093   -2.0339    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6699    0.2341   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0513   -2.2884   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3272   -1.2329   -2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    0.7088   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3987    1.7895   -4.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5423    0.9802   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    3.0103   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    2.6576    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    0.3190    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -1.2896   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -1.4629    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -1.0802   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    1.5748    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -1.1545    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    0.2612    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.3536   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -0.4790   -3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    2.4135    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    4.1119   -4.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8938    3.4792   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -1.0185    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    0.3962    3.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.7893    2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    3.1967    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    4.0631    4.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    2.4393    5.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    3.5838    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603    3.3949    3.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    1.9664    3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3316    0.0448   -4.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5494   -2.0469   -4.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 16  1  0
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 12 13  1  0
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 29 30  1  0
 30 25  1  0
 45 92  1  0
 42 91  1  0
 41 90  1  0
 10 60  1  0
 11 61  1  0
 16 66  1  1
 13 63  1  6
  8 58  1  1
  9 59  1  1
 38 87  1  1
  7 57  1  6
 19 69  1  6
 18 68  1  1
 31 78  1  1
 20 70  1  6
 32 79  1  0
 32 80  1  0
 21 71  1  0
 21 72  1  0
 39 88  1  0
 39 89  1  0
 47 93  1  0
 47 94  1  0
  6 55  1  0
  6 56  1  0
  3 54  1  0
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 14 64  1  0
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 24 74  1  0
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 27 75  1  0
 35 81  1  0
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 36 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 29 76  1  0
 29 77  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.546  -1.223   1.104  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.911  -0.203   0.178  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.907  -0.808  -0.669  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.596  -0.942  -0.275  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.168  -0.566   0.811  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.707  -1.586  -1.315  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.857  -0.628  -2.147  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.881   0.338  -1.391  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.109   1.357  -2.545  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.143   1.299  -3.667  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.039   0.690  -3.527  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.548   0.008  -2.281  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.808   0.762  -1.731  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.332   2.035  -1.058  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.464   1.847  -0.053  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.099   0.404   0.216  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.481  -0.206  -1.108  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.395  -0.400   0.501  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.427  -0.140  -0.634  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.410   0.476   0.416  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.842  -0.058   0.411  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.578   0.464  -0.801  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.720  -0.343  -1.952  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.376   0.136  -3.091  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.875   1.419  -3.050  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.742   2.213  -1.936  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.101   1.767  -0.799  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.301   3.441  -2.103  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.809   3.326  -3.448  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.535   2.048  -4.059  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.499  -0.078   1.553  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.172   0.865   2.705  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.393   1.194   3.539  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.061   0.325   4.092  0.00  0.00           O+0
HETATM   35  N   UNK     0       3.700   2.535   3.583  0.00  0.00           N+0
HETATM   36  C   UNK     0       4.855   3.032   4.298  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.104   2.991   3.436  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.494   0.656  -2.783  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.032   0.568  -4.209  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.369  -0.136  -4.229  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.450  -1.501  -4.582  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.677  -2.173  -4.580  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.799  -1.458  -4.227  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.732  -0.128  -3.887  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.538   0.561  -3.878  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.948   0.386  -3.560  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.793  -0.766  -3.764  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.066  -1.947  -4.160  0.00  0.00           O+0
HETATM   49  H   UNK     0      -8.318  -0.752   1.719  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.801  -1.670   1.770  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.009  -2.034   0.532  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.456   0.606   0.761  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.670   0.234  -0.479  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.184  -1.126  -1.589  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.051  -2.288  -0.786  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.320  -2.204  -1.980  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.327  -1.233  -2.901  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.337   0.709  -0.461  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.209   2.392  -2.193  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.399   1.790  -4.602  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.721   0.693  -4.376  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.871  -0.995  -2.599  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.542   0.980  -2.514  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.671   3.010  -1.384  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.021   2.658   0.513  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.603   0.319   1.051  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.574  -1.290  -0.946  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.120  -1.463   0.585  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.800  -1.080  -1.066  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.423   1.575   0.420  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.855  -1.155   0.418  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.372   0.261   1.317  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.316  -1.354  -1.962  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.488  -0.479  -3.976  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.007   2.414   0.067  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.355   4.112  -4.062  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.894   3.479  -3.427  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.897  -1.018   1.966  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.440   0.396   3.373  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.715   1.789   2.341  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.121   3.197   3.084  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.635   4.063   4.594  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.004   2.439   5.207  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.969   3.584   2.525  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.960   3.395   3.985  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.343   1.966   3.134  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.247   1.124  -2.129  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.332   0.045  -4.870  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.158   1.575  -4.627  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.549  -2.047  -4.859  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.744  -3.221  -4.850  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.511   1.609  -3.600  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.325  -0.979  -2.830  0.00  0.00           H+0
HETATM   94  H   UNK     0     -10.529  -0.529  -4.542  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1   52   53                                             
CONECT    3    4    2   54                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   55   56                                             
CONECT    7    6   38    8   57                                             
CONECT    8    9    7   17   58                                             
CONECT    9    8   10   38   59                                             
CONECT   10    9   11   60                                                  
CONECT   11   10   12   61                                                  
CONECT   12   62   11   17   13                                             
CONECT   13   19   14   12   63                                             
CONECT   14   13   15   64                                                  
CONECT   15   16   14   65                                                  
CONECT   16   17   18   15   66                                             
CONECT   17   16   67    8   12                                             
CONECT   18   16   19   31   68                                             
CONECT   19   13   18   20   69                                             
CONECT   20   31   19   21   70                                             
CONECT   21   22   20   71   72                                             
CONECT   22   21   27   23                                                  
CONECT   23   24   22   73                                                  
CONECT   24   25   23   74                                                  
CONECT   25   24   26   30                                                  
CONECT   26   27   25   28                                                  
CONECT   27   22   26   75                                                  
CONECT   28   26   29                                                       
CONECT   29   28   30   76   77                                             
CONECT   30   29   25                                                       
CONECT   31   18   20   32   78                                             
CONECT   32   33   31   79   80                                             
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36   81                                                  
CONECT   36   35   37   82   83                                             
CONECT   37   36   84   85   86                                             
CONECT   38    9    7   39   87                                             
CONECT   39   38   40   88   89                                             
CONECT   40   45   41   39                                                  
CONECT   41   42   40   90                                                  
CONECT   42   43   41   91                                                  
CONECT   43   48   42   44                                                  
CONECT   44   46   45   43                                                  
CONECT   45   44   40   92                                                  
CONECT   46   44   47                                                       
CONECT   47   46   48   93   94                                             
CONECT   48   47   43                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   45                                                            
CONECT   93   47                                                            
CONECT   94   47                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  204    0
END

RDKit          3D

94102  0  0  0  0  0  0  0  0999 V2000
   -7.5459   -1.2232    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -0.2025    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068   -0.8077   -0.6685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -0.9419   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -0.5655    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070   -1.5858   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.6283   -2.1473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8814    0.3383   -1.3912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1090    1.3573   -2.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1426    1.2989   -3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    0.6901   -3.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.0076   -2.2813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8082    0.7624   -1.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3322    2.0354   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    1.8466   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.4036    0.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4805   -0.2060   -1.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3952   -0.3998    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274   -0.1403   -0.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4104    0.4759    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8420   -0.0577    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    0.4638   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.3430   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756    0.1364   -3.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    1.4194   -3.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419    2.2127   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    1.7673   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    3.4414   -2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8086    3.3257   -3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350    2.0480   -4.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -0.0775    1.5525 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1715    0.8647    2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    1.1938    3.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    0.3253    4.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    2.5345    3.5828 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    3.0324    4.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    2.9913    3.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    0.6559   -2.7826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0323    0.5682   -4.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -0.1355   -4.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4502   -1.5014   -4.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767   -2.1733   -4.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994   -1.4579   -4.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7325   -0.1280   -3.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5379    0.5605   -3.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9479    0.3856   -3.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7934   -0.7658   -3.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0658   -1.9473   -4.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3181   -0.7520    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8007   -1.6696    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093   -2.0339    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562    0.6055    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699    0.2341   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1843   -1.1256   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -2.2884   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -2.2045   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -1.2329   -2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    0.7088   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    2.3918   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    1.7895   -4.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    0.6925   -4.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -0.9945   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6712    3.0103   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    2.6576    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    0.3190    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -1.2896   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -1.4629    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -1.0802   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    1.5748    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -1.1545    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3428    1.9664    3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5290   -0.5286   -4.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0
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  8  9  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆N₂O₆

Average Mass

650.8160 Da

Monoisotopic Mass

650.33559 Da

IUPAC Name

2-[(1R,2S,3R,4S,5S,6S,9S,10R,11R,12R,13R,14S)-5,12-bis[(2H-1,3-benzodioxol-5-yl)methyl]-13-[(ethylcarbamoyl)methyl]pentacyclo[8.4.2.0^{2,9}.0^{3,6}.0^{11,14}]hexadeca-7,15-dien-4-yl]-N-ethylacetamide

Traditional Name

2-[(1R,2S,3R,4S,5S,6S,9S,10R,11R,12R,13R,14S)-5,12-bis(2H-1,3-benzodioxol-5-ylmethyl)-13-[(ethylcarbamoyl)methyl]pentacyclo[8.4.2.0^{2,9}.0^{3,6}.0^{11,14}]hexadeca-7,15-dien-4-yl]-N-ethylacetamide

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)C([H])([H])[C@@]1([H])[C@]([H])(C([H])([H])C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])[C@]2([H])C([H])=C([H])[C@@]3([H])[C@@]4([H])C([H])=C([H])[C@]([H])([C@]5([H])[C@]([H])(C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])C6=C([H])C([H])=C7OC([H])([H])OC7=C6[H])[C@]45[H])[C@@]3([H])[C@]12[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H46N2O6/c1-3-41-35(43)17-29-27(13-21-5-11-31-33(15-21)47-19-45-31)25-8-7-23-24-9-10-26(37(23)39(25)29)40-30(18-36(44)42-4-2)28(38(24)40)14-22-6-12-32-34(16-22)48-20-46-32/h5-12,15-16,23-30,37-40H,3-4,13-14,17-20H2,1-2H3,(H,41,43)(H,42,44)/t23-,24+,25-,26-,27+,28+,29-,30+,37-,38-,39-,40+/m0/s1

InChI Key

XNVDLXRKRUVZQX-ZUWMGKSUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Endiandra kingiana	JEOL database	Leverrier, A., et al, Phytochem. 72, 1436 (2011)

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	3.65	ALOGPS
logP	4.62	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	15.25	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	182.81 m³·mol⁻¹	ChemAxon
Polarizability	73.11 Å³	ChemAxon
Number of Rings	9	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53389071

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Leverrier, A., et al. (2011). Leverrier, A., et al, Phytochem. 72, 1436 (2011). Phytochem..

Showing NP-Card for kingianin A (NP0040537)

MOL for NP0040537 (kingianin A)

3D MOL for NP0040537 (kingianin A)

3D SDF for NP0040537 (kingianin A)

3D-SDF for NP0040537 (kingianin A)

PDB for NP0040537 (kingianin A)

3D PDB for NP0040537 (kingianin A)

SMILES for NP0040537 (kingianin A)

INCHI for NP0040537 (kingianin A)

Structure for NP0040537 (kingianin A)

3D Structure for NP0040537 (kingianin A)