NP-MRD: Showing NP-Card for preschisanartanin N (NP0042864)

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Record Information

Version

1.0

Created at

2021-06-21 00:25:24 UTC

Updated at

2021-06-30 00:18:13 UTC

NP-MRD ID

NP0042864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

preschisanartanin N

Provided By

JEOL Database JEOL Logo

Description

preschisanartanin N is found in Schisandra chinensis. It was first documented in 2014 (Shi. Y.-M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102253D          

 75 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 34 32  1  0
  6  5  1  0
 31 32  1  0
  5  4  2  0
  4 37  1  0
 34 13  1  0
 13 14  1  0
 19 20  1  6
 20 21  1  0
 37 38  1  0
 38  2  1  0
  2  3  2  0
  3  4  1  0
 21 23  1  0
 38 39  2  0
 23 25  1  0
  2  1  1  0
 14 15  1  0
  6  7  1  0
 21 22  2  0
  8 49  1  6
 15 16  1  0
 23 24  1  0
 25 63  1  6
 32 33  1  0
  9 10  1  0
 34 75  1  1
 18 59  1  0
 18 60  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  6
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 23 61  1  1
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 11 51  1  0
  6 45  1  1
  5 44  1  0
  3 43  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 24 62  1  0
 33 74  1  0
M  END


  Mrv1652306212102253D          

 75 81  0  0  0  0            999 V2000
    2.1175    1.5377   -3.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.7664   -4.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    0.7536   -3.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.1420   -4.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.4291   -3.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.1046   -2.8174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9446    1.4114   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -0.8847   -2.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8129   -1.0271   -0.9457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2839   -0.2739    0.2367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6539    1.0756    0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.3102    0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -1.3984    1.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6122   -2.7418    0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6584   -2.5465   -1.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0617   -2.1826   -1.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8886   -3.3872   -2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -1.2316    1.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4925    0.0969    2.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9313    1.2057    1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    1.6727    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    2.4805   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.0169    0.9283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8760    0.2036   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.1781    2.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4086    0.8319    3.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.4240    4.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4655    1.4804    5.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -0.9245    4.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.3963    3.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9587   -0.4880    4.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2974   -0.3782    3.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2890   -0.6854    4.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -1.3754    2.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6816   -0.9132    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198   -0.9979    2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -0.7153   -5.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -0.1760   -5.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -0.4365   -5.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    0.8659   -3.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    2.2150   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    2.1419   -4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    1.3495   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.1263   -4.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.3432   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    1.8206   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    2.1716   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    1.2559   -4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -0.9419   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -1.1197   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    1.5558    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -3.4100    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -3.2903    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -3.4889   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -1.8184   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -4.0942   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -3.1079   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276   -3.8992   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -2.0623    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -1.3528    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.7805    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    0.8050   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -0.8040    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.5479    5.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    1.2568    6.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    2.4760    5.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -0.8677    5.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -1.2287    5.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.7224    4.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    1.4224    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -0.1799    5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -1.5388    4.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.6557    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724   -0.6365    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -2.3820    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  1  0  0  0
 10 35  1  0  0  0  0
 27 29  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  2  0  0  0  0
 30 19  1  0  0  0  0
 10 12  1  0  0  0  0
 13 18  1  1  0  0  0
 16 17  1  6  0  0  0
  9 50  1  6  0  0  0
 30 31  1  0  0  0  0
 30 70  1  6  0  0  0
 13 12  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  1  0  0  0
  9 16  1  0  0  0  0
  8  9  1  0  0  0  0
 16  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 25 19  1  0  0  0  0
 19 18  1  0  0  0  0
  8  6  1  0  0  0  0
 34 32  1  0  0  0  0
  6  5  1  0  0  0  0
 31 32  1  0  0  0  0
  5  4  2  0  0  0  0
  4 37  1  0  0  0  0
 34 13  1  0  0  0  0
 13 14  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 37 38  1  0  0  0  0
 38  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 21 23  1  0  0  0  0
 38 39  2  0  0  0  0
 23 25  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
 21 22  2  0  0  0  0
  8 49  1  6  0  0  0
 15 16  1  0  0  0  0
 23 24  1  0  0  0  0
 25 63  1  6  0  0  0
 32 33  1  0  0  0  0
  9 10  1  0  0  0  0
 34 75  1  1  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  6  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 23 61  1  1  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 11 51  1  0  0  0  0
  6 45  1  1  0  0  0
  5 44  1  0  0  0  0
  3 43  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
 24 62  1  0  0  0  0
 33 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=O)O[C@]23C([H])([H])[C@]45O[C@](O[H])(C(=O)[C@]4([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])C(O[C@]13[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]([H])([C@@]([H])(C(\[H])=C2\OC(=O)C(=C2[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C5([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-12(8-14-9-13(2)23(33)36-14)17-20-26(17,5)6-7-27-11-28-16(10-15(30)18(27)21(32)29(20,35)39-27)25(3,4)37-22(28)19(31)24(34)38-28/h8-9,12,15-20,22,30-31,35H,6-7,10-11H2,1-5H3/b14-8+/t12-,15+,16+,17-,18+,19-,20+,22-,26-,27+,28-,29+/m1/s1

> <INCHI_KEY>
HXGXALYBRYJULX-GBQAZFLFSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.597

> <EXACT_MASS>
544.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.097360399903934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6R,7R,10S,12S,13R,15S,16S,17R,18R)-6,12,15-trihydroxy-9,9,18-trimethyl-17-[(2S)-1-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.401429468333331

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.61592764025255

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.082207259671401

> <JCHEM_PKA_STRONGEST_BASIC>
-2.949215194105027

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
134.9798

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6R,7R,10S,12S,13R,15S,16S,17R,18R)-6,12,15-trihydroxy-9,9,18-trimethyl-17-[(2S)-1-[(2E)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
    2.1175    1.5377   -3.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.7664   -4.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    0.7536   -3.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.1420   -4.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.4291   -3.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.1046   -2.8174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9446    1.4114   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -0.8847   -2.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8129   -1.0271   -0.9457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2839   -0.2739    0.2367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6539    1.0756    0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.3102    0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -1.3984    1.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6122   -2.7418    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -2.5465   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -2.1826   -1.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8886   -3.3872   -2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -1.2316    1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    0.0969    2.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9313    1.2057    1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    1.6727    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    2.4805   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.0169    0.9283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8760    0.2036   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.1781    2.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4086    0.8319    3.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.4240    4.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4655    1.4804    5.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -0.9245    4.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.3963    3.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9587   -0.4880    4.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974   -0.3782    3.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2890   -0.6854    4.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -1.3754    2.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6816   -0.9132    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198   -0.9979    2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -0.7153   -5.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -0.1760   -5.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -0.4365   -5.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    0.8659   -3.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    2.2150   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    2.1419   -4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    1.3495   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.1263   -4.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.3432   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    1.8206   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    2.1716   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    1.2559   -4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -0.9419   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -1.1197   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    1.5558    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -3.4100    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -3.2903    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -3.4889   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -1.8184   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -4.0942   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -3.1079   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276   -3.8992   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -2.0623    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -1.3528    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.7805    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    0.8050   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -0.8040    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.5479    5.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    1.2568    6.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    2.4760    5.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -0.8677    5.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -1.2287    5.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.7224    4.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    1.4224    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -0.1799    5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -1.5388    4.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.6557    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724   -0.6365    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -2.3820    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  1
 10 35  1  0
 27 29  1  0
 35 34  1  0
 35 36  2  0
 30 19  1  0
 10 12  1  0
 13 18  1  1
 16 17  1  6
  9 50  1  6
 30 31  1  0
 30 70  1  6
 13 12  1  0
 25 26  1  0
 10 11  1  1
  9 16  1  0
  8  9  1  0
 16  8  1  0
 26 27  1  0
 27 30  1  0
 25 19  1  0
 19 18  1  0
  8  6  1  0
 34 32  1  0
  6  5  1  0
 31 32  1  0
  5  4  2  0
  4 37  1  0
 34 13  1  0
 13 14  1  0
 19 20  1  6
 20 21  1  0
 37 38  1  0
 38  2  1  0
  2  3  2  0
  3  4  1  0
 21 23  1  0
 38 39  2  0
 23 25  1  0
  2  1  1  0
 14 15  1  0
  6  7  1  0
 21 22  2  0
  8 49  1  6
 15 16  1  0
 23 24  1  0
 25 63  1  6
 32 33  1  0
  9 10  1  0
 34 75  1  1
 18 59  1  0
 18 60  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  6
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 23 61  1  1
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
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 17 56  1  0
 17 57  1  0
 17 58  1  0
 11 51  1  0
  6 45  1  1
  5 44  1  0
  3 43  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 24 62  1  0
 33 74  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.118   1.538  -3.798  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.896   0.766  -4.098  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.294   0.754  -3.508  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.149  -0.142  -4.206  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.433  -0.429  -3.959  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.272   0.105  -2.817  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.945   1.411  -3.260  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.331  -0.885  -2.383  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.813  -1.027  -0.946  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.284  -0.274   0.237  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.654   1.076   0.134  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.857  -0.310   0.321  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.469  -1.398   1.172  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.612  -2.742   0.372  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.658  -2.547  -1.148  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.062  -2.183  -1.615  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.889  -3.387  -2.011  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.975  -1.232   1.529  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.493   0.097   2.136  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.931   1.206   1.334  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.089   1.673   0.565  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.057   2.481  -0.342  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.400   1.017   0.928  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.876   0.204  -0.137  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.034   0.178   2.131  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.409   0.832   3.354  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.456   0.424   4.354  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.466   1.480   5.460  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.900  -0.925   4.936  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.883   0.396   3.588  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.959  -0.488   4.208  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.297  -0.378   3.481  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.289  -0.685   4.475  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.468  -1.375   2.335  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.682  -0.913   1.571  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.820  -0.998   2.025  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.467  -0.715  -5.273  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.792  -0.176  -5.219  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.704  -0.437  -5.987  0.00  0.00           O+0
HETATM   40  H   UNK     0       2.944   0.866  -3.545  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.963   2.215  -2.951  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.414   2.142  -4.661  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.580   1.349  -2.655  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.930  -1.126  -4.632  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.616   0.343  -1.977  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.570   1.821  -2.460  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.201   2.172  -3.523  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.591   1.256  -4.132  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.108  -0.942  -3.146  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.893  -1.120  -0.840  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.845   1.556   0.381  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.779  -3.410   0.624  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.510  -3.290   0.686  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.365  -3.489  -1.628  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.905  -1.818  -1.463  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.962  -4.094  -1.178  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.907  -3.108  -2.301  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.428  -3.899  -2.862  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.657  -2.062   2.172  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.424  -1.353   0.584  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.144   1.781   1.174  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.039   0.805  -0.888  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.521  -0.804   2.119  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.456   1.548   5.925  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.269   1.257   6.240  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.252   2.476   5.054  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.938  -0.868   5.286  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.273  -1.229   5.780  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.874  -1.722   4.187  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.282   1.422   3.611  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.093  -0.180   5.254  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.650  -1.539   4.257  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.482   0.656   3.164  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.172  -0.637   4.052  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.646  -2.382   2.732  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2   38    3    1                                                  
CONECT    3    2    4   43                                                  
CONECT    4    5   37    3                                                  
CONECT    5    6    4   44                                                  
CONECT    6    8    5    7   45                                             
CONECT    7    6   46   47   48                                             
CONECT    8    9   16    6   49                                             
CONECT    9   50   16    8   10                                             
CONECT   10   35   12   11    9                                             
CONECT   11   10   51                                                       
CONECT   12   10   13                                                       
CONECT   13   18   12   34   14                                             
CONECT   14   13   15   52   53                                             
CONECT   15   14   16   54   55                                             
CONECT   16   17    9    8   15                                             
CONECT   17   16   56   57   58                                             
CONECT   18   13   19   59   60                                             
CONECT   19   30   25   18   20                                             
CONECT   20   19   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   25   24   61                                             
CONECT   24   23   62                                                       
CONECT   25   26   19   23   63                                             
CONECT   26   25   27                                                       
CONECT   27   28   29   26   30                                             
CONECT   28   27   64   65   66                                             
CONECT   29   27   67   68   69                                             
CONECT   30   19   31   70   27                                             
CONECT   31   30   32   71   72                                             
CONECT   32   34   31   33   73                                             
CONECT   33   32   74                                                       
CONECT   34   35   32   13   75                                             
CONECT   35   10   34   36                                                  
CONECT   36   35                                                            
CONECT   37    4   38                                                       
CONECT   38   37    2   39                                                  
CONECT   39   38                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END

RDKit          3D

75 81  0  0  0  0  0  0  0  0999 V2000
    2.1175    1.5377   -3.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.7664   -4.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    0.7536   -3.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.1420   -4.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.4291   -3.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.1046   -2.8174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9446    1.4114   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -0.8847   -2.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8129   -1.0271   -0.9457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2839   -0.2739    0.2367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6539    1.0756    0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.3102    0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -1.3984    1.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6122   -2.7418    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -2.5465   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -2.1826   -1.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8886   -3.3872   -2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -1.2316    1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    0.0969    2.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9313    1.2057    1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    1.6727    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    2.4805   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.0169    0.9283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8760    0.2036   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.1781    2.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4086    0.8319    3.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.4240    4.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4655    1.4804    5.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -0.9245    4.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.3963    3.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9587   -0.4880    4.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974   -0.3782    3.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2890   -0.6854    4.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -1.3754    2.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6816   -0.9132    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198   -0.9979    2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -0.7153   -5.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -0.1760   -5.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -0.4365   -5.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    0.8659   -3.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    2.2150   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    2.1419   -4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    1.3495   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.1263   -4.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.3432   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    1.8206   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    2.1716   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    1.2559   -4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -0.9419   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -1.1197   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    1.5558    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -3.4100    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -3.2903    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -3.4889   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -1.8184   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -4.0942   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -3.1079   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276   -3.8992   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -2.0623    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -1.3528    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.7805    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    0.8050   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -0.8040    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.5479    5.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    1.2568    6.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    2.4760    5.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -0.8677    5.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -1.2287    5.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.7224    4.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    1.4224    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -0.1799    5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -1.5388    4.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.6557    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724   -0.6365    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -2.3820    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  1
 10 35  1  0
 27 29  1  0
 35 34  1  0
 35 36  2  0
 30 19  1  0
 10 12  1  0
 13 18  1  1
 16 17  1  6
  9 50  1  6
 30 31  1  0
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 13 12  1  0
 25 26  1  0
 10 11  1  1
  9 16  1  0
  8  9  1  0
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  8  6  1  0
 34 32  1  0
  6  5  1  0
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  5  4  2  0
  4 37  1  0
 34 13  1  0
 13 14  1  0
 19 20  1  6
 20 21  1  0
 37 38  1  0
 38  2  1  0
  2  3  2  0
  3  4  1  0
 21 23  1  0
 38 39  2  0
 23 25  1  0
  2  1  1  0
 14 15  1  0
  6  7  1  0
 21 22  2  0
  8 49  1  6
 15 16  1  0
 23 24  1  0
 25 63  1  6
 32 33  1  0
  9 10  1  0
 34 75  1  1
 18 59  1  0
 18 60  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  6
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 23 61  1  1
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 11 51  1  0
  6 45  1  1
  5 44  1  0
  3 43  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 24 62  1  0
 33 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₀

Average Mass

544.5970 Da

Monoisotopic Mass

544.23085 Da

IUPAC Name

(1S,3R,6R,7R,10S,12S,13R,15S,16S,17R,18R)-6,12,15-trihydroxy-9,9,18-trimethyl-17-[(2S)-1-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

Traditional Name

(1S,3R,6R,7R,10S,12S,13R,15S,16S,17R,18R)-6,12,15-trihydroxy-9,9,18-trimethyl-17-[(2S)-1-[(2E)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=O)O[C@]23C([H])([H])[C@]45O[C@](O[H])(C(=O)[C@]4([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])C(O[C@]13[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]([H])([C@@]([H])(C(\[H])=C2\OC(=O)C(=C2[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C5([H])[H]

InChI Identifier

InChI=1S/C29H36O10/c1-12(8-14-9-13(2)23(33)36-14)17-20-26(17,5)6-7-27-11-28-16(10-15(30)18(27)21(32)29(20,35)39-27)25(3,4)37-22(28)19(31)24(34)38-28/h8-9,12,15-20,22,30-31,35H,6-7,10-11H2,1-5H3/b14-8+/t12-,15+,16+,17-,18+,19-,20+,22-,26-,27+,28-,29+/m1/s1

InChI Key

HXGXALYBRYJULX-GBQAZFLFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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 chinensis	JEOL database	Shi. Y.-M., et al. J. Tetrahedron 70, 859 (2014)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.51	ALOGPS
logP	1.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.08	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.98 m³·mol⁻¹	ChemAxon
Polarizability	55.1 Å³	ChemAxon
Number of Rings	7	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

Shi. Y.-M., et al. (2014). Shi. Y.-M., et al. J. Tetrahedron 70, 859 (2014). J. Tetrahedron.

Showing NP-Card for preschisanartanin N (NP0042864)

MOL for NP0042864 (preschisanartanin N)

3D MOL for NP0042864 (preschisanartanin N)

3D SDF for NP0042864 (preschisanartanin N)

3D-SDF for NP0042864 (preschisanartanin N)

PDB for NP0042864 (preschisanartanin N)

3D PDB for NP0042864 (preschisanartanin N)

SMILES for NP0042864 (preschisanartanin N)

INCHI for NP0042864 (preschisanartanin N)

Structure for NP0042864 (preschisanartanin N)

3D Structure for NP0042864 (preschisanartanin N)