NP-MRD: Showing NP-Card for arisanlactone A (NP0035404)

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Record Information

Version

2.0

Created at

2021-06-20 18:51:30 UTC

Updated at

2021-06-30 00:06:22 UTC

NP-MRD ID

NP0035404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

arisanlactone A

Provided By

JEOL Database JEOL Logo

Description

arisanlactone A is found in Schisandra arisanensis. arisanlactone A was first documented in 2010 (Cheng, Y. -B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120513D          

 76 81  0  0  0  0            999 V2000
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    6.5202    0.9903    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0372    2.1390    1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    2.2991   -3.7064   -3.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0
 23 24  1  0
 24 25  1  0
 25 28  1  0
 31 32  1  0
 36 37  1  0
 37  2  1  0
  2  3  2  0
  3  4  1  0
 32 13  1  0
 37 38  2  0
 13 14  1  0
  2  1  1  0
 14 15  1  0
 10 11  2  0
 23 18  1  0
 20 21  2  0
 15 16  1  6
 23 58  1  1
 18 17  1  0
 25 27  1  0
 31 70  1  6
  6  7  1  0
 31 30  1  0
  8 48  1  1
 32 33  1  0
 34 35  1  0
 17 54  1  0
 17 55  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 22 56  1  0
 22 57  1  0
 32 71  1  1
 13 50  1  1
 14 51  1  0
 14 52  1  0
 16 53  1  0
 33 72  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 12 49  1  6
 34 73  1  1
  5 43  1  0
  6 44  1  1
  3 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
M  END


  Mrv1652306202120513D          

 76 81  0  0  0  0            999 V2000
    2.2991   -3.7064   -3.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -2.8974   -2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.5900   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -1.3120   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -0.1012   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    0.1543    0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5202    0.9903    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    0.8321    1.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0372    2.1390    1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    2.1425    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    3.1454    1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    0.7396    1.5925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7112    0.6658    2.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3357    1.2890    1.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5269    0.3098    1.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3420   -0.4605   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    1.0625    1.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1029    0.1707    1.1808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1574   -0.6973    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -0.2205   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -0.7171   -1.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523    1.0029   -0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3833    0.9775    1.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3885    0.2839    1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943   -0.7810    2.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3217   -2.0993    2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287   -0.6512    4.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -0.6682    2.4584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5040   -0.0645    3.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9630   -0.1351    3.6158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3424   -0.6436    2.3080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1915   -0.7587    2.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6679   -1.6425    1.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.0921    2.4172 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1140    0.3034    3.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -2.4848   -0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -3.4729   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -4.6631   -0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -4.2371   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -4.4446   -3.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -3.0800   -3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -0.8511   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    0.7763   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.8014    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    0.4789   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594    1.1546    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    1.9707   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104    0.9747    2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.3135    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.2310    3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.4691    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    2.2606    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.9313   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    1.5760    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    1.8487    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    0.9319   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.8738   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041    1.9807    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4172   -2.1290    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -2.9642    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492   -2.2133    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4238   -0.7104    4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843    0.3262    4.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412   -1.4394    4.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -1.6836    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -0.5882    4.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    0.9795    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -0.8005    4.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    0.8530    3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -1.6398    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -1.1660    3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.4196    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -0.9860    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -0.2306    4.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978   -0.0795    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    1.3630    4.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
 28 65  1  6  0  0  0
 28 18  1  0  0  0  0
 25 26  1  6  0  0  0
 17 15  1  0  0  0  0
 13 12  1  0  0  0  0
 12 10  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 10  9  1  0  0  0  0
  8 34  1  0  0  0  0
 34 12  1  0  0  0  0
  8  9  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 31  1  0  0  0  0
  8  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4 36  1  0  0  0  0
 28 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 31 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 32 13  1  0  0  0  0
 37 38  2  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
 10 11  2  0  0  0  0
 23 18  1  0  0  0  0
 20 21  2  0  0  0  0
 15 16  1  6  0  0  0
 23 58  1  1  0  0  0
 18 17  1  0  0  0  0
 25 27  1  0  0  0  0
 31 70  1  6  0  0  0
  6  7  1  0  0  0  0
 31 30  1  0  0  0  0
  8 48  1  1  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 32 71  1  1  0  0  0
 13 50  1  1  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 16 53  1  0  0  0  0
 33 72  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 12 49  1  6  0  0  0
 34 73  1  1  0  0  0
  5 43  1  0  0  0  0
  6 44  1  1  0  0  0
  3 42  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(C([H])([H])[C@]2(O[H])C([H])([H])[C@]34OC(=O)C([H])([H])[C@@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]12[H])[C@@]1([H])C(=O)O[C@]([H])([C@@]([H])(C(\[H])=C2/OC(=O)C(=C2[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O9/c1-13(8-16-9-14(2)25(32)35-16)24-15(3)22(26(33)36-24)17-11-28(34)12-29-19(7-6-18(28)23(17)31)27(4,5)37-20(29)10-21(30)38-29/h8-9,13,15,17-20,22-24,31,34H,6-7,10-12H2,1-5H3/b16-8-/t13-,15+,17-,18-,19+,20-,22+,23+,24-,28+,29-/m1/s1

> <INCHI_KEY>
LCNJLJKIQJWUMY-RVLYPJTBSA-N

> <FORMULA>
C29H38O9

> <MOLECULAR_WEIGHT>
530.614

> <EXACT_MASS>
530.251582804

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.3892014928594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,6S,7R,10S,13R)-3,6-dihydroxy-11,11-dimethyl-5-[(3S,4S,5R)-4-methyl-5-[(2R)-1-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-2-oxooxolan-3-yl]-12,16-dioxatetracyclo[8.6.0.0^{1,13}.0^{3,7}]hexadecan-15-one

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.6863748370000007

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.880992735083296

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.149048572299797

> <JCHEM_PKA_STRONGEST_BASIC>
-2.986809970092576

> <JCHEM_POLAR_SURFACE_AREA>
128.59000000000003

> <JCHEM_REFRACTIVITY>
135.16950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6S,7R,10S,13R)-3,6-dihydroxy-11,11-dimethyl-5-[(3S,4S,5R)-4-methyl-5-[(2R)-1-[(2Z)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-2-oxooxolan-3-yl]-12,16-dioxatetracyclo[8.6.0.0^{1,13}.0^{3,7}]hexadecan-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    2.2991   -3.7064   -3.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -2.8974   -2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.5900   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -1.3120   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -0.1012   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    0.1543    0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5202    0.9903    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    0.8321    1.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0372    2.1390    1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    2.1425    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    3.1454    1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    0.7396    1.5925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7112    0.6658    2.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3357    1.2890    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    0.3098    1.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3420   -0.4605   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    1.0625    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    0.1707    1.1808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1574   -0.6973    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -0.2205   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -0.7171   -1.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523    1.0029   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833    0.9775    1.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3885    0.2839    1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943   -0.7810    2.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3217   -2.0993    2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287   -0.6512    4.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -0.6682    2.4584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5040   -0.0645    3.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -0.1351    3.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.6436    2.3080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1915   -0.7587    2.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6679   -1.6425    1.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.0921    2.4172 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1140    0.3034    3.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -2.4848   -0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -3.4729   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -4.6631   -0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -4.2371   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -4.4446   -3.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -3.0800   -3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -0.8511   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    0.7763   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.8014    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    0.4789   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594    1.1546    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    1.9707   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104    0.9747    2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.3135    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.2310    3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.4691    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    2.2606    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.9313   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    1.5760    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    1.8487    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    0.9319   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.8738   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041    1.9807    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4172   -2.1290    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -2.9642    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492   -2.2133    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4238   -0.7104    4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843    0.3262    4.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412   -1.4394    4.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -1.6836    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -0.5882    4.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    0.9795    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -0.8005    4.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    0.8530    3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -1.6398    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -1.1660    3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.4196    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -0.9860    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -0.2306    4.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978   -0.0795    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    1.3630    4.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 28 65  1  6
 28 18  1  0
 25 26  1  6
 17 15  1  0
 13 12  1  0
 12 10  1  0
 18 19  1  6
 19 20  1  0
 10  9  1  0
  8 34  1  0
 34 12  1  0
  8  9  1  0
 20 22  1  0
 22 23  1  0
 15 31  1  0
  8  6  1  0
  4  5  2  0
  5  6  1  0
  4 36  1  0
 28 29  1  0
 23 24  1  0
 24 25  1  0
 25 28  1  0
 31 32  1  0
 36 37  1  0
 37  2  1  0
  2  3  2  0
  3  4  1  0
 32 13  1  0
 37 38  2  0
 13 14  1  0
  2  1  1  0
 14 15  1  0
 10 11  2  0
 23 18  1  0
 20 21  2  0
 15 16  1  6
 23 58  1  1
 18 17  1  0
 25 27  1  0
 31 70  1  6
  6  7  1  0
 31 30  1  0
  8 48  1  1
 32 33  1  0
 34 35  1  0
 17 54  1  0
 17 55  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 22 56  1  0
 22 57  1  0
 32 71  1  1
 13 50  1  1
 14 51  1  0
 14 52  1  0
 16 53  1  0
 33 72  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 12 49  1  6
 34 73  1  1
  5 43  1  0
  6 44  1  1
  3 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 35 74  1  0
 35 75  1  0
 35 76  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       2.299  -3.706  -3.070  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.065  -2.897  -2.101  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.290  -1.590  -2.042  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.082  -1.312  -0.897  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.479  -0.101  -0.485  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.291   0.154   0.766  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.520   0.990   0.389  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.504   0.832   1.920  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.037   2.139   1.550  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.676   2.143   1.436  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.022   3.145   1.201  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.139   0.740   1.593  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.711   0.666   2.150  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.336   1.289   1.192  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.527   0.310   1.119  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.342  -0.461  -0.081  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.859   1.063   1.046  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.103   0.171   1.181  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.157  -0.697   0.036  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.067  -0.221  -0.867  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.242  -0.717  -1.968  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.752   1.003  -0.345  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.383   0.978   1.116  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.388   0.284   1.859  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.794  -0.781   2.625  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.322  -2.099   2.034  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.329  -0.651   4.053  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.250  -0.668   2.458  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.504  -0.065   3.664  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.963  -0.135   3.616  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.342  -0.644   2.308  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.192  -0.759   2.391  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.668  -1.643   1.376  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.257   0.092   2.417  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.114   0.303   3.932  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.374  -2.485  -0.217  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.759  -3.473  -0.941  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.790  -4.663  -0.674  0.00  0.00           O+0
HETATM   39  H   UNK     0       1.484  -4.237  -2.569  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.947  -4.445  -3.552  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.861  -3.080  -3.854  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.924  -0.851  -2.738  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.198   0.776  -1.065  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.665  -0.801   1.157  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.124   0.479  -0.369  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.159   1.155   1.264  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.239   1.971  -0.012  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.210   0.975   2.748  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.131   0.314   0.584  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.654   1.231   3.090  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.080   1.469   0.194  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.638   2.261   1.601  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.179  -0.931  -0.276  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.897   1.576   0.075  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.890   1.849   1.811  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.830   0.932  -0.509  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.328   1.874  -0.853  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.304   1.981   1.547  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.417  -2.129   2.066  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.937  -2.964   2.584  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.049  -2.213   0.981  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.424  -0.710   4.064  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.084   0.326   4.483  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.941  -1.439   4.706  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.862  -1.684   2.310  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.803  -0.588   4.579  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.810   0.980   3.808  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.636  -0.801   4.426  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.565   0.853   3.878  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.736  -1.640   2.072  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.516  -1.166   3.351  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.191  -1.420   0.548  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.325  -0.986   2.235  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.252  -0.231   4.338  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.998  -0.080   4.455  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.008   1.363   4.189  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2   37    3    1                                                  
CONECT    3    2    4   42                                                  
CONECT    4    5   36    3                                                  
CONECT    5    4    6   43                                                  
CONECT    6    8    5    7   44                                             
CONECT    7    6   45   46   47                                             
CONECT    8   34    9    6   48                                             
CONECT    9   10    8                                                       
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10   34   49                                             
CONECT   13   12   32   14   50                                             
CONECT   14   13   15   51   52                                             
CONECT   15   17   31   14   16                                             
CONECT   16   15   53                                                       
CONECT   17   15   18   54   55                                             
CONECT   18   28   19   23   17                                             
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   56   57                                             
CONECT   23   22   24   18   58                                             
CONECT   24   23   25                                                       
CONECT   25   26   24   28   27                                             
CONECT   26   25   59   60   61                                             
CONECT   27   25   62   63   64                                             
CONECT   28   65   18   29   25                                             
CONECT   29   30   28   66   67                                             
CONECT   30   29   31   68   69                                             
CONECT   31   15   32   70   30                                             
CONECT   32   31   13   33   71                                             
CONECT   33   32   72                                                       
CONECT   34    8   12   35   73                                             
CONECT   35   34   74   75   76                                             
CONECT   36    4   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
    2.2991   -3.7064   -3.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -2.8974   -2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.5900   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -1.3120   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -0.1012   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    0.1543    0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5202    0.9903    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    0.8321    1.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0372    2.1390    1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    2.1425    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    3.1454    1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    0.7396    1.5925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7112    0.6658    2.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3357    1.2890    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    0.3098    1.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3420   -0.4605   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    1.0625    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    0.1707    1.1808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1574   -0.6973    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -0.2205   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -0.7171   -1.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523    1.0029   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833    0.9775    1.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3885    0.2839    1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943   -0.7810    2.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3217   -2.0993    2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287   -0.6512    4.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -0.6682    2.4584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5040   -0.0645    3.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -0.1351    3.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.6436    2.3080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1915   -0.7587    2.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6679   -1.6425    1.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.0921    2.4172 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1140    0.3034    3.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -2.4848   -0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -3.4729   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -4.6631   -0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -4.2371   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6382    2.2606    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.9313   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9412   -1.4394    4.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -1.6836    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -0.5882    4.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6363   -0.8005    4.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    0.8530    3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -1.6398    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -1.1660    3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9978   -0.0795    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    1.3630    4.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 76  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₉

Average Mass

530.6140 Da

Monoisotopic Mass

530.25158 Da

IUPAC Name

(1R,3S,5R,6S,7R,10S,13R)-3,6-dihydroxy-11,11-dimethyl-5-[(3S,4S,5R)-4-methyl-5-[(2R)-1-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-2-oxooxolan-3-yl]-12,16-dioxatetracyclo[8.6.0.0^{1,13}.0^{3,7}]hexadecan-15-one

Traditional Name

(1R,3S,5R,6S,7R,10S,13R)-3,6-dihydroxy-11,11-dimethyl-5-[(3S,4S,5R)-4-methyl-5-[(2R)-1-[(2Z)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-2-oxooxolan-3-yl]-12,16-dioxatetracyclo[8.6.0.0^{1,13}.0^{3,7}]hexadecan-15-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(C([H])([H])[C@]2(O[H])C([H])([H])[C@]34OC(=O)C([H])([H])[C@@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]12[H])[C@@]1([H])C(=O)O[C@]([H])([C@@]([H])(C(\[H])=C2/OC(=O)C(=C2[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H38O9/c1-13(8-16-9-14(2)25(32)35-16)24-15(3)22(26(33)36-24)17-11-28(34)12-29-19(7-6-18(28)23(17)31)27(4,5)37-20(29)10-21(30)38-29/h8-9,13,15,17-20,22-24,31,34H,6-7,10-12H2,1-5H3/b16-8-/t13-,15+,17-,18-,19+,20-,22+,23+,24-,28+,29-/m1/s1

InChI Key

LCNJLJKIQJWUMY-RVLYPJTBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Schisandra arisanensis	JEOL database	Cheng, Y. -B., et al, J. Nat. Prod. 73, 1228 (2010)

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	2.26	ALOGPS
logP	1.69	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.17 m³·mol⁻¹	ChemAxon
Polarizability	55.39 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

Cheng, Y. -B., et al. (2010). Cheng, Y. -B., et al, J. Nat. Prod. 73, 1228 (2010). J. Nat. Prod..

Showing NP-Card for arisanlactone A (NP0035404)

MOL for NP0035404 (arisanlactone A)

3D MOL for NP0035404 (arisanlactone A)

3D SDF for NP0035404 (arisanlactone A)

3D-SDF for NP0035404 (arisanlactone A)

PDB for NP0035404 (arisanlactone A)

3D PDB for NP0035404 (arisanlactone A)

SMILES for NP0035404 (arisanlactone A)

INCHI for NP0035404 (arisanlactone A)

Structure for NP0035404 (arisanlactone A)

3D Structure for NP0035404 (arisanlactone A)