NP-MRD: Showing NP-Card for dichrostachine H (NP0034845)

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Record Information

Version

2.0

Created at

2021-06-20 18:27:29 UTC

Updated at

2021-06-30 00:05:29 UTC

NP-MRD ID

NP0034845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dichrostachine H

Provided By

JEOL Database JEOL Logo

Description

dichrostachine H is found in Dichrostachys cinerea. dichrostachine H 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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   -1.8363   -2.0922    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7352    1.8341    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    1.3018    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    3.0201   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    3.6833   -0.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0402    2.9593    0.2379 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -3.5283   -2.9330   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -4.0400   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -3.9394   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -0.3616   -2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.7817   -3.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.9289   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -1.1749   -4.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -3.0945   -4.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -3.5989   -4.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -5.3396   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -5.5786   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -5.5705   -3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -4.1954   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -1.9090   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -3.8337    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -4.4798    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -1.8974    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -3.7813    2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 42  1  0
  2  1  2  3
  3  4  1  0
 36 37  1  0
 17 16  1  0
 19 10  1  0
 10 11  1  0
 11 13  1  0
 13 16  2  0
 38 39  1  0
 19 20  1  1
 36 35  1  0
 17 18  2  0
 42 81  1  1
 11 12  2  0
 37 38  1  0
 13 14  1  0
 38 40  1  1
 14 15  1  0
 38 42  1  0
 10 58  1  6
 44 45  1  0
 24 25  2  0
 33 35  1  0
 25 27  1  0
 33 34  1  6
 27 28  2  0
 33  3  1  0
 28 30  1  0
 30 31  2  0
 31 24  1  0
  5  6  1  0
 42 43  1  0
 43 44  1  0
  5 19  1  0
 31 32  1  0
 24 22  1  0
 22 21  1  0
 21 20  2  0
 20 32  1  0
  6  8  2  0
 25 26  1  0
  8  9  1  0
 28 29  1  0
 10  9  1  0
 22 23  2  0
 44  2  1  0
  6  7  1  0
 17 19  1  0
 40 41  2  0
  2  3  1  0
 40 80  1  0
  5  4  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 35 71  1  0
 35 72  1  0
 43 82  1  0
 43 83  1  0
 44 84  1  1
  3 48  1  6
  1 46  1  0
  1 47  1  0
  4 49  1  0
  4 50  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
 45 85  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
  5 51  1  1
  8 55  1  0
  9 56  1  0
  9 57  1  0
 16 62  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 27 65  1  0
 30 67  1  0
 21 63  1  0
 26 64  1  0
 29 66  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
M  END


  Mrv1652306202120273D          

 85 90  0  0  0  0            999 V2000
   -2.9219   -2.2629    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -2.0922    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -1.2803   -0.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0928    0.0384   -0.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5232    1.0302    1.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7352    1.8341    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    1.3018    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    3.0201   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    3.6833   -0.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0402    2.9593    0.2379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9812    4.0098    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    4.3080   -0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    4.7032    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    5.8695    2.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    6.6854    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    4.1734    2.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    2.8918    2.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    2.5415    3.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    2.0113    1.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8773    1.1967    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.7283    3.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -0.1145    3.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -0.4714    4.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -0.5720    2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.5726    2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -2.1495    3.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -2.0502    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363   -1.5271    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -2.0695   -1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -0.5028   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -0.0308    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.9477    0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -2.2058   -1.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5153   -3.3483   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -1.4232   -2.8392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2437   -1.5549   -3.6823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2014   -3.0096   -3.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6290   -3.5753   -2.3904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3776   -5.0946   -2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -3.4053   -2.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -2.4275   -2.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -2.7864   -1.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0361   -3.5386    0.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4819   -2.7019    1.3207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5384   -3.5265    2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833   -1.8281    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -2.8507    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -0.9970   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -0.2434    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    0.5897   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    0.4635    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    1.0184    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    2.0514    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    0.4320    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    3.5786   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    4.7087    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    3.7868   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    2.3776   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    6.8116    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    7.6748    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    6.2854    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    4.6541    3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    0.8888    3.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -1.6872    4.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893   -2.8403    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -1.8956   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.0885   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -2.9330   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -4.0400   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -3.9394   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -0.3616   -2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.7817   -3.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.9289   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -1.1749   -4.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -3.0945   -4.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -3.5989   -4.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -5.3396   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -5.5786   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -5.5705   -3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -4.1954   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -1.9090   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -3.8337    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -4.4798    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -1.8974    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -3.7813    2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 42  1  0  0  0  0
  2  1  2  3  0  0  0
  3  4  1  0  0  0  0
 36 37  1  0  0  0  0
 17 16  1  0  0  0  0
 19 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  2  0  0  0  0
 38 39  1  0  0  0  0
 19 20  1  1  0  0  0
 36 35  1  0  0  0  0
 17 18  2  0  0  0  0
 42 81  1  1  0  0  0
 11 12  2  0  0  0  0
 37 38  1  0  0  0  0
 13 14  1  0  0  0  0
 38 40  1  1  0  0  0
 14 15  1  0  0  0  0
 38 42  1  0  0  0  0
 10 58  1  6  0  0  0
 44 45  1  0  0  0  0
 24 25  2  0  0  0  0
 33 35  1  0  0  0  0
 25 27  1  0  0  0  0
 33 34  1  6  0  0  0
 27 28  2  0  0  0  0
 33  3  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
  5  6  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 19  1  0  0  0  0
 31 32  1  0  0  0  0
 24 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  2  0  0  0  0
 20 32  1  0  0  0  0
  6  8  2  0  0  0  0
 25 26  1  0  0  0  0
  8  9  1  0  0  0  0
 28 29  1  0  0  0  0
 10  9  1  0  0  0  0
 22 23  2  0  0  0  0
 44  2  1  0  0  0  0
  6  7  1  0  0  0  0
 17 19  1  0  0  0  0
 40 41  2  0  0  0  0
  2  3  1  0  0  0  0
 40 80  1  0  0  0  0
  5  4  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
 44 84  1  1  0  0  0
  3 48  1  6  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 45 85  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
  5 51  1  1  0  0  0
  8 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 16 62  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 27 65  1  0  0  0  0
 30 67  1  0  0  0  0
 21 63  1  0  0  0  0
 26 64  1  0  0  0  0
 29 66  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034845

> <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@@]([H])(O[H])C([H])([H])[C@@]2([H])[C@@](C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-17,21-24,29,38-40H,2,6,8-10,13-14H2,1,3-5H3/t21-,22+,23+,24-,29-,34-,35+,36-/m0/s1

> <INCHI_KEY>
AXSSBKMBBDXDQZ-CAXHZEMYSA-N

> <FORMULA>
C36H40O9

> <MOLECULAR_WEIGHT>
616.707

> <EXACT_MASS>
616.267232868

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.546495870488116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aR,5S,7S,8aR)-5-{[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carbaldehyde

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.966330504

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.191379750376075

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.588591416186515

> <JCHEM_PKA_STRONGEST_BASIC>
-1.247089017349809

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
169.8888

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,5S,7S,8aR)-5-{[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
   -2.9219   -2.2629    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -2.0922    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -1.2803   -0.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0928    0.0384   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5153   -3.3483   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -1.4232   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -1.5549   -3.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -3.0096   -3.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -3.5753   -2.3904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3776   -5.0946   -2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -3.4053   -2.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8018    0.4635    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    1.0184    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    2.0514    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    0.4320    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    3.5786   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    4.7087    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    3.7868   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    2.3776   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    6.8116    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    7.6748    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    6.2854    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    4.6541    3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    0.8888    3.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -1.6872    4.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893   -2.8403    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -1.8956   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.0885   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -2.9330   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -4.0400   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -3.9394   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -0.3616   -2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.7817   -3.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.9289   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -1.1749   -4.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -3.0945   -4.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -3.5989   -4.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -5.3396   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -5.5786   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -5.5705   -3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -4.1954   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -1.9090   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -3.8337    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -4.4798    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -1.8974    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -3.7813    2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 42  1  0
  2  1  2  3
  3  4  1  0
 36 37  1  0
 17 16  1  0
 19 10  1  0
 10 11  1  0
 11 13  1  0
 13 16  2  0
 38 39  1  0
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 42 81  1  1
 11 12  2  0
 37 38  1  0
 13 14  1  0
 38 40  1  1
 14 15  1  0
 38 42  1  0
 10 58  1  6
 44 45  1  0
 24 25  2  0
 33 35  1  0
 25 27  1  0
 33 34  1  6
 27 28  2  0
 33  3  1  0
 28 30  1  0
 30 31  2  0
 31 24  1  0
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 42 43  1  0
 43 44  1  0
  5 19  1  0
 31 32  1  0
 24 22  1  0
 22 21  1  0
 21 20  2  0
 20 32  1  0
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 28 29  1  0
 10  9  1  0
 22 23  2  0
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 17 19  1  0
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 36 73  1  0
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 37 76  1  0
 35 71  1  0
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 43 82  1  0
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 44 84  1  1
  3 48  1  6
  1 46  1  0
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 39 77  1  0
 39 78  1  0
 39 79  1  0
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 34 68  1  0
 34 69  1  0
 34 70  1  0
  5 51  1  1
  8 55  1  0
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 16 62  1  0
 15 59  1  0
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 21 63  1  0
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  7 52  1  0
  7 53  1  0
  7 54  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      -2.922  -2.263   1.799  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.836  -2.092   1.022  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.912  -1.280  -0.271  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.093   0.038  -0.128  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.523   1.030   1.007  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.735   1.834   0.543  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.101   1.302   0.882  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.589   3.020  -0.073  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.273   3.683  -0.340  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.040   2.959   0.238  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.981   4.010   0.637  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.896   4.308  -0.127  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.788   4.703   1.958  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.444   5.870   2.318  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.940   6.685   1.262  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.068   4.173   2.838  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.780   2.892   2.618  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.605   2.542   3.460  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.354   2.011   1.424  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.877   1.197   1.901  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.046   0.728   3.152  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.213  -0.115   3.467  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.469  -0.471   4.611  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.018  -0.572   2.331  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.984  -1.573   2.465  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.293  -2.150   3.667  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.650  -2.050   1.340  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.336  -1.527   0.089  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.943  -2.070  -1.006  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.404  -0.503  -0.051  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.741  -0.031   1.079  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.801   0.948   0.888  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.464  -2.206  -1.487  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.515  -3.348  -1.620  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.509  -1.423  -2.839  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.244  -1.555  -3.682  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.201  -3.010  -3.765  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.629  -3.575  -2.390  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.378  -5.095  -2.380  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.152  -3.405  -2.253  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.785  -2.428  -2.650  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.026  -2.786  -1.203  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.036  -3.539   0.147  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.482  -2.702   1.321  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.538  -3.527   2.479  0.00  0.00           O+0
HETATM   46  H   UNK     0      -3.883  -1.828   1.548  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.877  -2.851   2.712  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.951  -0.997  -0.468  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.052  -0.243   0.011  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.106   0.590  -1.072  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.802   0.464   1.904  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.149   1.018   1.938  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.882   2.051   0.714  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.351   0.432   0.272  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.472   3.579  -0.382  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.341   4.709   0.046  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.148   3.787  -1.425  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.411   2.378  -0.578  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.200   6.812   0.465  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.152   7.675   1.679  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.882   6.285   0.876  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.257   4.654   3.792  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.350   0.889   3.967  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.786  -1.687   4.372  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.389  -2.840   1.434  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.378  -1.896  -1.791  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.176  -0.089  -1.029  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.528  -2.933  -1.689  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.511  -4.040  -0.774  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.360  -3.939  -2.527  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.728  -0.362  -2.705  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.350  -1.782  -3.449  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.554  -0.929  -3.266  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.444  -1.175  -4.691  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.018  -3.095  -4.493  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.628  -3.599  -4.178  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.686  -5.340  -2.417  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.801  -5.579  -1.493  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.853  -5.571  -3.247  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.675  -4.195  -1.685  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.621  -1.909  -1.060  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.071  -3.834   0.364  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.525  -4.480   0.101  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.225  -1.897   1.541  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.372  -3.781   2.703  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    1   44    3                                                  
CONECT    3    4   33    2   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    6   19    4   51                                             
CONECT    6    5    8    7                                                  
CONECT    7    6   52   53   54                                             
CONECT    8    6    9   55                                                  
CONECT    9    8   10   56   57                                             
CONECT   10   19   11   58    9                                             
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   16   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   59   60   61                                             
CONECT   16   17   13   62                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   10   20    5   17                                             
CONECT   20   19   21   32                                                  
CONECT   21   22   20   63                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   31   22                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   64                                                       
CONECT   27   25   28   65                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28   66                                                       
CONECT   30   28   31   67                                                  
CONECT   31   30   24   32                                                  
CONECT   32   31   20                                                       
CONECT   33   42   35   34    3                                             
CONECT   34   33   68   69   70                                             
CONECT   35   36   33   71   72                                             
CONECT   36   37   35   73   74                                             
CONECT   37   36   38   75   76                                             
CONECT   38   39   37   40   42                                             
CONECT   39   38   77   78   79                                             
CONECT   40   38   41   80                                                  
CONECT   41   40                                                            
CONECT   42   33   81   38   43                                             
CONECT   43   42   44   82   83                                             
CONECT   44   45   43    2   84                                             
CONECT   45   44   85                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   21                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
CONECT   85   45                                                            
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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   -1.8363   -2.0922    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀O₉

Average Mass

616.7070 Da

Monoisotopic Mass

616.26723 Da

IUPAC Name

(1R,4aR,5S,7S,8aR)-5-{[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carbaldehyde

Traditional Name

(1R,4aR,5S,7S,8aR)-5-{[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carbaldehyde

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@@]([H])(O[H])C([H])([H])[C@@]2([H])[C@@](C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C36H40O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-17,21-24,29,38-40H,2,6,8-10,13-14H2,1,3-5H3/t21-,22+,23+,24-,29-,34-,35+,36-/m0/s1

InChI Key

AXSSBKMBBDXDQZ-CAXHZEMYSA-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	4.44	ALOGPS
logP	4.97	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	-1.2	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	5	ChemAxon
Refractivity	169.89 m³·mol⁻¹	ChemAxon
Polarizability	63.55 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	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 H (NP0034845)

MOL for NP0034845 (dichrostachine H)

3D MOL for NP0034845 (dichrostachine H)

3D SDF for NP0034845 (dichrostachine H)

3D-SDF for NP0034845 (dichrostachine H)

PDB for NP0034845 (dichrostachine H)

3D PDB for NP0034845 (dichrostachine H)

SMILES for NP0034845 (dichrostachine H)

INCHI for NP0034845 (dichrostachine H)

Structure for NP0034845 (dichrostachine H)

3D Structure for NP0034845 (dichrostachine H)