NP-MRD: Showing NP-Card for dichrostachine J (NP0034847)

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Record Information

Version

2.0

Created at

2021-06-20 18:27:34 UTC

Updated at

2021-06-30 00:05:29 UTC

NP-MRD ID

NP0034847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dichrostachine J

Provided By

JEOL Database JEOL Logo

Description

dichrostachine J is found in Dichrostachys cinerea. dichrostachine J was first documented in 2009 (Long, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120273D          

 85 90  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.7807    0.3681    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    1.8348   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    2.9839   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    3.0598   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    3.4428   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310    0.7179   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -1.6299   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.2544   -3.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.7827   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -4.9911   -5.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -5.1395   -4.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -4.3385   -4.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -0.7469   -5.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    1.0729   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -0.5714   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -3.6095   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -5.3049    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -3.9991   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0
 14  6  1  0
  2  1  2  3
 16 17  1  0
 11 10  1  0
 30 29  1  0
 32 23  1  0
 23 24  1  0
 24 26  1  0
 26 29  2  0
  7  8  1  1
 32 33  1  1
 11 13  1  0
 30 31  2  0
  6 50  1  6
 24 25  2  0
 10  7  1  0
 26 27  1  0
  7  9  1  0
 27 28  1  0
  7  6  1  0
 23 76  1  1
  3  4  2  0
 37 38  2  0
 14 13  1  0
 38 40  1  0
 14 15  1  1
 40 41  2  0
 14 16  1  0
 41 43  1  0
 43 44  2  0
 44 37  1  0
 18 19  1  0
  6  5  1  0
  5  3  1  0
 18 32  1  0
 44 45  1  0
 37 35  1  0
 35 34  1  0
 34 33  2  0
 33 45  1  0
 19 21  2  0
 38 39  1  0
 21 22  1  0
 41 42  1  0
 23 22  1  0
 35 36  2  0
  3  2  1  0
 19 20  1  0
 30 32  1  0
 11 12  1  0
 18 17  1  0
 11 59  1  1
 10 57  1  0
 10 58  1  0
 13 61  1  0
 13 62  1  0
  5 48  1  0
  5 49  1  0
 16 66  1  6
  1 46  1  0
  1 47  1  0
 17 67  1  0
 17 68  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 15 63  1  0
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 18 69  1  6
 21 73  1  0
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 22 75  1  0
 29 80  1  0
 28 77  1  0
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 40 83  1  0
 43 85  1  0
 34 81  1  0
 39 82  1  0
 42 84  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 12 60  1  0
M  END


  Mrv1652306202120273D          

 85 90  0  0  0  0            999 V2000
    1.7255    3.0201   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    2.1169    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    1.1827    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.7358    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    0.8774    2.7672 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1813    0.7738    3.0260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1840    0.4144    4.5143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3303   -1.0122    4.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    1.3486    5.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.3855    4.6838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4286    1.6340    4.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8339    1.4379    4.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    1.8606    2.6885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5970    1.9808    2.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1358    3.3682    2.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    1.9815    0.8248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8354    0.7303    0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0309    0.9795   -1.4892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4946    1.3463   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    2.7860   -1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    0.4251   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -1.0174   -2.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6057   -1.4133   -2.1486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3200   -2.5852   -3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -3.7386   -2.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -2.2798   -4.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -3.2541   -5.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -4.4890   -5.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -1.0125   -4.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    0.1009   -3.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    1.2470   -4.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -0.2522   -2.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8732   -0.6284   -2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    0.1313   -2.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -0.3022   -2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618    0.3352   -2.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494   -1.5503   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -2.0474   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775   -1.4142   -1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -3.2399   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -3.9280   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -5.0992    0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -3.4447   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -2.2489   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -1.8236   -1.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    3.7323   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    3.0637   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.6488    3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -0.0773    3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -0.1075    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -1.7442    4.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -1.3394    5.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -1.0582    4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    2.3771    5.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    1.0112    6.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.3576    5.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -0.4882    4.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2778    2.2562    4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5617    4.1747    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.4958    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    3.5661    3.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.8631    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -0.0955    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807    0.3681    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    1.8348   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    2.9839   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    3.0598   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    3.4428   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310    0.7179   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -1.6299   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.2544   -3.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.7827   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -4.9911   -5.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -5.1395   -4.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -4.3385   -4.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -0.7469   -5.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    1.0729   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -0.5714   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -3.6095   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -5.3049    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -3.9991   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0  0  0  0
 14  6  1  0  0  0  0
  2  1  2  3  0  0  0
 16 17  1  0  0  0  0
 11 10  1  0  0  0  0
 30 29  1  0  0  0  0
 32 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 29  2  0  0  0  0
  7  8  1  1  0  0  0
 32 33  1  1  0  0  0
 11 13  1  0  0  0  0
 30 31  2  0  0  0  0
  6 50  1  6  0  0  0
 24 25  2  0  0  0  0
 10  7  1  0  0  0  0
 26 27  1  0  0  0  0
  7  9  1  0  0  0  0
 27 28  1  0  0  0  0
  7  6  1  0  0  0  0
 23 76  1  1  0  0  0
  3  4  2  0  0  0  0
 37 38  2  0  0  0  0
 14 13  1  0  0  0  0
 38 40  1  0  0  0  0
 14 15  1  1  0  0  0
 40 41  2  0  0  0  0
 14 16  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 37  1  0  0  0  0
 18 19  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
 18 32  1  0  0  0  0
 44 45  1  0  0  0  0
 37 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 33  2  0  0  0  0
 33 45  1  0  0  0  0
 19 21  2  0  0  0  0
 38 39  1  0  0  0  0
 21 22  1  0  0  0  0
 41 42  1  0  0  0  0
 23 22  1  0  0  0  0
 35 36  2  0  0  0  0
  3  2  1  0  0  0  0
 19 20  1  0  0  0  0
 30 32  1  0  0  0  0
 11 12  1  0  0  0  0
 18 17  1  0  0  0  0
 11 59  1  1  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
 16 66  1  6  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 18 69  1  6  0  0  0
 21 73  1  0  0  0  0
 22 74  1  0  0  0  0
 22 75  1  0  0  0  0
 29 80  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 40 83  1  0  0  0  0
 43 85  1  0  0  0  0
 34 81  1  0  0  0  0
 39 82  1  0  0  0  0
 42 84  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 12 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C([H])=C(OC2=C1[H])[C@@]12C(=O)C([H])=C(OC([H])([H])[H])C(=O)[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]1([H])C(=C([H])[H])C(=O)C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O9/c1-17-7-8-21-33(43)28(44-6)14-30(42)36(21,31-13-26(41)32-25(40)9-19(37)10-27(32)45-31)22(17)11-23-18(2)24(39)12-29-34(3,4)15-20(38)16-35(23,29)5/h7,9-10,13-14,20-23,29,37-38,40H,2,8,11-12,15-16H2,1,3-6H3/t20-,21-,22+,23+,29-,35+,36-/m0/s1

> <INCHI_KEY>
DBOJKUIQXCPYII-LEDZUKGQSA-N

> <FORMULA>
C36H40O9

> <MOLECULAR_WEIGHT>
616.707

> <EXACT_MASS>
616.267232868

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.95955359535493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,5R,8aR)-5-{[(1S,4aS,7S,8aS)-7-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-decahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxy-6-methyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.110063335999999

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.191379750322332

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.588591423805826

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8902878944659477

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
169.94419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R,8aR)-5-{[(1S,4aS,7S,8aS)-7-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5H-naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
    1.7255    3.0201   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    2.1169    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    1.1827    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.7358    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    0.8774    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3303   -1.0122    4.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    1.3486    5.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2925   -0.3022   -2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618    0.3352   -2.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494   -1.5503   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -2.0474   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775   -1.4142   -1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -3.2399   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -3.9280   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -5.0992    0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0345   -1.8236   -1.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1783   -0.0773    3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -0.1075    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -1.7442    4.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -1.3394    5.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -1.0582    4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    2.3771    5.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    1.0112    6.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.3576    5.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -0.4882    4.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.2288    5.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    2.5030    4.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778    2.2562    4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    1.0314    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    2.7535    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    4.1747    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.4958    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    3.5661    3.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.8631    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -0.0955    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807    0.3681    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    1.8348   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    2.9839   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    3.0598   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    3.4428   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310    0.7179   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -1.6299   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.2544   -3.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.7827   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -4.9911   -5.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -5.1395   -4.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -4.3385   -4.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -0.7469   -5.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    1.0729   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -0.5714   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -3.6095   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -5.3049    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -3.9991   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0
 14  6  1  0
  2  1  2  3
 16 17  1  0
 11 10  1  0
 30 29  1  0
 32 23  1  0
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 24 26  1  0
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 24 25  2  0
 10  7  1  0
 26 27  1  0
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 27 28  1  0
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 23 76  1  1
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 37 38  2  0
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 20 71  1  0
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 12 60  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.726   3.020  -0.238  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.158   2.117   0.576  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.052   1.183   1.325  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.071   0.736   0.803  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.699   0.877   2.767  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.181   0.774   3.026  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.184   0.414   4.514  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.330  -1.012   4.843  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.441   1.349   5.569  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.722   0.386   4.684  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.429   1.634   4.167  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.834   1.438   4.314  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.114   1.861   2.688  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.597   1.981   2.388  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.136   3.368   2.927  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.329   1.982   0.825  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.835   0.730   0.044  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.031   0.980  -1.489  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.495   1.346  -1.726  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.890   2.786  -1.546  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.394   0.425  -2.109  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.081  -1.017  -2.354  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.606  -1.413  -2.149  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.320  -2.585  -3.074  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.483  -3.739  -2.680  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.931  -2.280  -4.495  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.896  -3.254  -5.481  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.302  -4.489  -5.087  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.694  -1.012  -4.849  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.648   0.101  -3.872  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.538   1.247  -4.304  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.605  -0.252  -2.372  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.873  -0.628  -2.100  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.915   0.131  -2.487  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.293  -0.302  -2.203  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.262   0.335  -2.599  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.449  -1.550  -1.450  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.710  -2.047  -1.102  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.878  -1.414  -1.433  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.821  -3.240  -0.392  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.663  -3.928  -0.036  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.723  -5.099   0.661  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.404  -3.445  -0.381  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.300  -2.249  -1.091  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.034  -1.824  -1.408  0.00  0.00           O+0
HETATM   46  H   UNK     0       1.132   3.732  -0.802  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.805   3.064  -0.372  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.169   1.649   3.385  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.178  -0.077   3.010  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.149  -0.108   2.456  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.026  -1.744   4.110  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.021  -1.339   5.829  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.424  -1.058   4.860  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.092   2.377   5.494  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.186   1.011   6.581  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.534   1.358   5.509  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.135  -0.488   4.159  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.992   0.229   5.737  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.164   2.503   4.776  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.278   2.256   4.033  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.568   1.031   2.139  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.645   2.753   2.333  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.562   4.175   2.317  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.950   3.496   2.911  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.468   3.566   3.945  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.837   2.863   0.417  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.137  -0.096   0.210  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.781   0.368   0.455  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.420   1.835  -1.804  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.898   2.984  -1.925  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.879   3.060  -0.487  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.203   3.443  -2.089  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.431   0.718  -2.273  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.706  -1.630  -1.691  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.414  -1.254  -3.373  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.494  -1.783  -1.119  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.051  -4.991  -5.993  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.047  -5.139  -4.620  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.561  -4.338  -4.429  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.477  -0.747  -5.878  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.815   1.073  -3.015  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.644  -0.571  -1.886  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.806  -3.610  -0.128  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.655  -5.305   0.845  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.514  -3.999  -0.099  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2   16    1    3                                                  
CONECT    3    4    5    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   48   49                                             
CONECT    6   14   50    7    5                                             
CONECT    7    8   10    9    6                                             
CONECT    8    7   51   52   53                                             
CONECT    9    7   54   55   56                                             
CONECT   10   11    7   57   58                                             
CONECT   11   10   13   12   59                                             
CONECT   12   11   60                                                       
CONECT   13   11   14   61   62                                             
CONECT   14    6   13   15   16                                             
CONECT   15   14   63   64   65                                             
CONECT   16    2   17   14   66                                             
CONECT   17   16   18   67   68                                             
CONECT   18   19   32   17   69                                             
CONECT   19   18   21   20                                                  
CONECT   20   19   70   71   72                                             
CONECT   21   19   22   73                                                  
CONECT   22   21   23   74   75                                             
CONECT   23   32   24   76   22                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   29   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   77   78   79                                             
CONECT   29   30   26   80                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   23   33   18   30                                             
CONECT   33   32   34   45                                                  
CONECT   34   35   33   81                                                  
CONECT   35   37   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38   44   35                                                  
CONECT   38   37   40   39                                                  
CONECT   39   38   82                                                       
CONECT   40   38   41   83                                                  
CONECT   41   40   43   42                                                  
CONECT   42   41   84                                                       
CONECT   43   41   44   85                                                  
CONECT   44   43   37   45                                                  
CONECT   45   44   33                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   34                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  180    0
END

RDKit          3D

85 90  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀O₉

Average Mass

616.7070 Da

Monoisotopic Mass

616.26723 Da

IUPAC Name

(4aS,5R,8aR)-5-{[(1S,4aS,7S,8aS)-7-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-decahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxy-6-methyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-dione

Traditional Name

(4aS,5R,8aR)-5-{[(1S,4aS,7S,8aS)-7-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5H-naphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C([H])=C(OC2=C1[H])[C@@]12C(=O)C([H])=C(OC([H])([H])[H])C(=O)[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]1([H])C(=C([H])[H])C(=O)C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C36H40O9/c1-17-7-8-21-33(43)28(44-6)14-30(42)36(21,31-13-26(41)32-25(40)9-19(37)10-27(32)45-31)22(17)11-23-18(2)24(39)12-29-34(3,4)15-20(38)16-35(23,29)5/h7,9-10,13-14,20-23,29,37-38,40H,2,8,11-12,15-16H2,1,3-6H3/t20-,21-,22+,23+,29-,35+,36-/m0/s1

InChI Key

DBOJKUIQXCPYII-LEDZUKGQSA-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
Dichrostachys cinerea	JEOL database	Long, C., et al, J. Nat. Prod. 72, 1804 (2009)

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	4.3	ALOGPS
logP	5.11	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	-0.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.94 m³·mol⁻¹	ChemAxon
Polarizability	63.96 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Long, C., et al. (2009). Long, C., et al, J. Nat. Prod. 72, 1804 (2009). J. Nat. Prod..

Showing NP-Card for dichrostachine J (NP0034847)

MOL for NP0034847 (dichrostachine J)

3D MOL for NP0034847 (dichrostachine J)

3D SDF for NP0034847 (dichrostachine J)

3D-SDF for NP0034847 (dichrostachine J)

PDB for NP0034847 (dichrostachine J)

3D PDB for NP0034847 (dichrostachine J)

SMILES for NP0034847 (dichrostachine J)

INCHI for NP0034847 (dichrostachine J)

Structure for NP0034847 (dichrostachine J)

3D Structure for NP0034847 (dichrostachine J)