NP-MRD: Showing NP-Card for caesalpinin MG (NP0027900)

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Record Information

Version

2.0

Created at

2021-06-19 19:55:56 UTC

Updated at

2021-06-29 23:54:19 UTC

NP-MRD ID

NP0027900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalpinin MG

Provided By

JEOL Database JEOL Logo

Description

caesalpinin MG is found in Caesalpinia crista. caesalpinin MG was first documented in 2005 (Kalauni, S. K., et al.). Based on a literature review very few articles have been published on Caesalpinin MG.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121553D          

 73 76  0  0  0  0            999 V2000
    2.0286    1.0850    5.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.8070    5.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    1.9103    4.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    3.0549    4.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    1.5502    3.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9849    1.0391    4.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.5797    5.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    0.6726    6.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -0.3852    5.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.1420    4.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -1.0909    3.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7892   -0.3181    2.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5532    0.5303    2.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1153    1.3012    1.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3988    1.7587    1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    3.0287    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    3.3050    2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    3.8234    0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.4522    0.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3717    2.5138   -2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4315    2.7840   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3253   -1.3380   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9722   -2.4592   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -3.5869   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -3.2963   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -2.7739    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382   -0.1410   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9067    0.2646    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0854   -0.9417    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5525   -1.8426    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 41  1  6  0  0  0
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  1 38  1  0  0  0  0
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 17 51  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
    2.0286    1.0850    5.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.8070    5.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    1.9103    4.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    3.0549    4.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    1.5502    3.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3988    1.7587    1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1213    1.4960   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.5138   -2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.8729   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 71  1  0
 37 72  1  0
 37 73  1  0
  5 41  1  6
 25 56  1  0
  7 42  1  0
  8 43  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
M  END


  Mrv1652306192121553D          

 73 76  0  0  0  0            999 V2000
    2.0286    1.0850    5.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.8070    5.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    1.9103    4.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    3.0549    4.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    1.5502    3.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9849    1.0391    4.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.5797    5.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    0.6726    6.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -0.3852    5.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.1420    4.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -1.0909    3.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7892   -0.3181    2.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5532    0.5303    2.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1153    1.3012    1.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3988    1.7587    1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    3.0287    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    3.3050    2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    3.8234    0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.4522    0.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7874    1.3616   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    1.4960   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.5138   -2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.8729   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -0.2981   -0.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9521    0.7403   -0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.9995   -1.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8200    0.0293   -2.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -1.8783   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -1.8592   -2.0378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5081   -2.7944   -0.9035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7167   -2.0416    0.4123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8166   -1.1156    0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -1.6160    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859   -0.5318    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -2.7739    0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.2459    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3789   -2.2924    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.5144    5.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    1.7550    6.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    0.1406    6.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    2.4806    3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    2.5106    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    0.6362    7.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.8941    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.5298    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482    0.4125    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -0.1710    2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    2.1659    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    3.0457    3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    4.3721    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    2.7351    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.2737    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    2.0990   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    2.7840   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    3.4191   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    0.3134   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -0.4773   -3.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    0.5508   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    0.7762   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -2.7960   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -2.1995   -3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -1.3380   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -1.2026   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -2.4592   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -3.5869   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -3.2963   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -2.7739    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382   -0.1410   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9067    0.2646    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0854   -0.9417    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -2.9928    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.8426    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517   -2.9194    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0  0  0  0
 19 14  1  0  0  0  0
  5  3  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 10 11  1  0  0  0  0
 24 26  1  0  0  0  0
 36 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 31 30  1  0  0  0  0
 13 47  1  1  0  0  0
 30 29  1  0  0  0  0
 32 33  1  0  0  0  0
 29 26  1  0  0  0  0
 33 34  1  0  0  0  0
 14 13  1  0  0  0  0
 33 35  2  0  0  0  0
 26 27  1  6  0  0  0
  3  4  2  0  0  0  0
 12 13  1  0  0  0  0
  3  2  1  0  0  0  0
 26 28  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  1  0  0  0
 14 15  1  0  0  0  0
  6  5  1  0  0  0  0
 15 16  1  0  0  0  0
 36 12  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 24 25  1  6  0  0  0
 19 20  1  0  0  0  0
 24 36  1  0  0  0  0
 20 21  1  0  0  0  0
 12 46  1  6  0  0  0
 21 22  1  0  0  0  0
 24 19  1  0  0  0  0
 21 23  2  0  0  0  0
 19 52  1  1  0  0  0
 14 48  1  6  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 31 67  1  1  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
  5 41  1  6  0  0  0
 25 56  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  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
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@]([H])(C(=O)OC([H])([H])[H])C4=C(OC([H])=C4[H])C([H])([H])[C@]3([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O10/c1-13(28)35-19-8-10-25(4,5)27(32)23(37-15(3)30)22(36-14(2)29)21-17(26(19,27)6)12-18-16(9-11-34-18)20(21)24(31)33-7/h9,11,17,19-23,32H,8,10,12H2,1-7H3/t17-,19-,20+,21+,22+,23-,26-,27+/m0/s1

> <INCHI_KEY>
LGYIHMCGHGMMHL-IMZNVZOKSA-N

> <FORMULA>
C27H36O10

> <MOLECULAR_WEIGHT>
520.575

> <EXACT_MASS>
520.230847359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.62680510139779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2S,3S,7R,8S,9R,10R,11S)-3,8,9-tris(acetyloxy)-7-hydroxy-2,6,6-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-11-carboxylate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
1.6018097266666673

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.918121934791987

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.010867091076015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8237669418511406

> <JCHEM_POLAR_SURFACE_AREA>
138.57000000000002

> <JCHEM_REFRACTIVITY>
126.57699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S,3S,7R,8S,9R,10R,11S)-3,8,9-tris(acetyloxy)-7-hydroxy-2,6,6-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
    2.0286    1.0850    5.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.8070    5.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    1.9103    4.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    3.0549    4.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    1.5502    3.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9849    1.0391    4.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.5797    5.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    0.6726    6.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -0.3852    5.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.1420    4.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -1.0909    3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.3181    2.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5532    0.5303    2.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1153    1.3012    1.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3988    1.7587    1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    3.0287    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    3.3050    2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    3.8234    0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.4522    0.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7874    1.3616   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    1.4960   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.5138   -2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.8729   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -0.2981   -0.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9521    0.7403   -0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.9995   -1.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8200    0.0293   -2.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -1.8783   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -1.8592   -2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -2.7944   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -2.0416    0.4123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8166   -1.1156    0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -1.6160    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859   -0.5318    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -2.7739    0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.2459    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3789   -2.2924    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.5144    5.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    1.7550    6.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    0.1406    6.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    2.4806    3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    2.5106    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    0.6362    7.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.8941    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.5298    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482    0.4125    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -0.1710    2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    2.1659    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    3.0457    3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    4.3721    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    2.7351    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.2737    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    2.0990   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    2.7840   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    3.4191   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    0.3134   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -0.4773   -3.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    0.5508   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    0.7762   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -2.7960   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -2.1995   -3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -1.3380   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -1.2026   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -2.4592   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -3.5869   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -3.2963   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -2.7739    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382   -0.1410   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9067    0.2646    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0854   -0.9417    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -2.9928    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.8426    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517   -2.9194    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 19 14  1  0
  5  3  1  0
 10  6  2  0
 12 11  1  0
 13  5  1  0
 10 11  1  0
 24 26  1  0
 36 31  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 31 30  1  0
 13 47  1  1
 30 29  1  0
 32 33  1  0
 29 26  1  0
 33 34  1  0
 14 13  1  0
 33 35  2  0
 26 27  1  6
  3  4  2  0
 12 13  1  0
  3  2  1  0
 26 28  1  0
  2  1  1  0
 36 37  1  1
 14 15  1  0
  6  5  1  0
 15 16  1  0
 36 12  1  0
 16 18  2  0
 16 17  1  0
 24 25  1  6
 19 20  1  0
 24 36  1  0
 20 21  1  0
 12 46  1  6
 21 22  1  0
 24 19  1  0
 21 23  2  0
 19 52  1  1
 14 48  1  6
 11 44  1  0
 11 45  1  0
 31 67  1  1
 30 65  1  0
 30 66  1  0
 29 63  1  0
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 37 71  1  0
 37 72  1  0
 37 73  1  0
  5 41  1  6
 25 56  1  0
  7 42  1  0
  8 43  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.029   1.085   5.953  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.889   0.807   5.139  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.327   1.910   4.567  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.744   3.055   4.706  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.904   1.550   3.739  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.985   1.039   4.640  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.579   1.580   5.808  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.539   0.673   6.202  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.584  -0.385   5.346  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.642  -0.142   4.408  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.433  -1.091   3.300  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.789  -0.318   2.106  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.553   0.530   2.580  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.115   1.301   1.413  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.399   1.759   1.920  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.787   3.029   1.617  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.140   3.305   2.197  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.154   3.823   0.938  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.356   0.452   0.134  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.787   1.362  -0.911  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.121   1.496  -1.128  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.372   2.514  -2.198  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.002   0.873  -0.551  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.945  -0.298  -0.326  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.952   0.740  -0.472  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.850  -1.000  -1.763  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.820   0.029  -2.934  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.405  -1.878  -1.955  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.117  -1.859  -2.038  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.508  -2.794  -0.904  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.717  -2.042   0.412  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.817  -1.116   0.243  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.068  -1.616   0.455  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.086  -0.532   0.279  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.328  -2.774   0.744  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.442  -1.246   0.860  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.379  -2.292   1.298  0.00  0.00           C+0
HETATM   38  H   UNK     0       2.834   1.514   5.348  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.760   1.755   6.775  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.380   0.141   6.377  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.277   2.481   3.289  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.342   2.511   6.305  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.242   0.636   7.023  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.782  -1.894   3.656  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.393  -1.530   3.012  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.548   0.413   1.790  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.189  -0.171   2.983  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.509   2.166   1.154  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.156   3.046   3.258  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.362   4.372   2.105  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.898   2.735   1.654  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.153  -0.274   0.322  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.107   2.099  -3.173  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.432   2.784  -2.198  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.793   3.419  -1.997  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.820   0.313  -0.599  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.959  -0.477  -3.898  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.135   0.551  -3.011  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.616   0.776  -2.857  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.388  -2.796  -1.371  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.495  -2.200  -3.001  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.325  -1.338  -1.716  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.970  -1.203  -2.256  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.972  -2.459  -2.946  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.763  -3.587  -0.788  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.440  -3.296  -1.192  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.970  -2.774   1.189  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.038  -0.141  -0.741  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.907   0.265   1.006  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.085  -0.942   0.449  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.115  -2.993   0.511  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.553  -1.843   1.647  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.752  -2.919   2.114  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    3   13    6   41                                             
CONECT    6   10    7    5                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    6   11    9                                                  
CONECT   11   12   10   44   45                                             
CONECT   12   11   13   36   46                                             
CONECT   13    5   47   14   12                                             
CONECT   14   19   13   15   48                                             
CONECT   15   14   16                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16   49   50   51                                             
CONECT   18   16                                                            
CONECT   19   14   20   24   52                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   53   54   55                                             
CONECT   23   21                                                            
CONECT   24   26   25   36   19                                             
CONECT   25   24   56                                                       
CONECT   26   24   29   27   28                                             
CONECT   27   26   57   58   59                                             
CONECT   28   26   60   61   62                                             
CONECT   29   30   26   63   64                                             
CONECT   30   31   29   65   66                                             
CONECT   31   32   36   30   67                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   68   69   70                                             
CONECT   35   33                                                            
CONECT   36   31   37   12   24                                             
CONECT   37   36   71   72   73                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   19                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   25                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
    2.0286    1.0850    5.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.8070    5.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    1.9103    4.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    3.0549    4.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    1.5502    3.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9849    1.0391    4.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.5797    5.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    0.6726    6.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -0.3852    5.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.1420    4.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -1.0909    3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.3181    2.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5532    0.5303    2.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1153    1.3012    1.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3988    1.7587    1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    3.0287    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    3.3050    2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    3.8234    0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.4522    0.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7874    1.3616   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    1.4960   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.5138   -2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.8729   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -0.2981   -0.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9521    0.7403   -0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.9995   -1.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8200    0.0293   -2.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -1.8783   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -1.8592   -2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -2.7944   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -2.0416    0.4123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8166   -1.1156    0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -1.6160    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859   -0.5318    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -2.7739    0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.2459    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3789   -2.2924    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.5144    5.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    1.7550    6.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    0.1406    6.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    2.4806    3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    2.5106    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    0.6362    7.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.8941    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.5298    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482    0.4125    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -0.1710    2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    2.1659    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    3.0457    3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    4.3721    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    2.7351    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.2737    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    2.0990   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    2.7840   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    3.4191   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    0.3134   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -0.4773   -3.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    0.5508   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    0.7762   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -2.7960   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -2.1995   -3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -1.3380   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -1.2026   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -2.4592   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -3.5869   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -3.2963   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -2.7739    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382   -0.1410   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9067    0.2646    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0854   -0.9417    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -2.9928    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.8426    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517   -2.9194    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 19 14  1  0
  5  3  1  0
 10  6  2  0
 12 11  1  0
 13  5  1  0
 10 11  1  0
 24 26  1  0
 36 31  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 31 30  1  0
 13 47  1  1
 30 29  1  0
 32 33  1  0
 29 26  1  0
 33 34  1  0
 14 13  1  0
 33 35  2  0
 26 27  1  6
  3  4  2  0
 12 13  1  0
  3  2  1  0
 26 28  1  0
  2  1  1  0
 36 37  1  1
 14 15  1  0
  6  5  1  0
 15 16  1  0
 36 12  1  0
 16 18  2  0
 16 17  1  0
 24 25  1  6
 19 20  1  0
 24 36  1  0
 20 21  1  0
 12 46  1  6
 21 22  1  0
 24 19  1  0
 21 23  2  0
 19 52  1  1
 14 48  1  6
 11 44  1  0
 11 45  1  0
 31 67  1  1
 30 65  1  0
 30 66  1  0
 29 63  1  0
 29 64  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
  5 41  1  6
 25 56  1  0
  7 42  1  0
  8 43  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₁₀

Average Mass

520.5750 Da

Monoisotopic Mass

520.23085 Da

IUPAC Name

methyl (1S,2S,3S,7R,8S,9R,10R,11S)-3,8,9-tris(acetyloxy)-7-hydroxy-2,6,6-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-11-carboxylate

Traditional Name

methyl (1S,2S,3S,7R,8S,9R,10R,11S)-3,8,9-tris(acetyloxy)-7-hydroxy-2,6,6-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-11-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@]([H])(C(=O)OC([H])([H])[H])C4=C(OC([H])=C4[H])C([H])([H])[C@]3([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H36O10/c1-13(28)35-19-8-10-25(4,5)27(32)23(37-15(3)30)22(36-14(2)29)21-17(26(19,27)6)12-18-16(9-11-34-18)20(21)24(31)33-7/h9,11,17,19-23,32H,8,10,12H2,1-7H3/t17-,19-,20+,21+,22+,23-,26-,27+/m0/s1

InChI Key

LGYIHMCGHGMMHL-IMZNVZOKSA-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
Guilandina crista	JEOL database	Kalauni, S. K., et al, Chem. Pharm. Bull. 53, 214 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Tetracarboxylic acid or derivatives
Naphthofuran
Benzofuran
Cyclic alcohol
Heteroaromatic compound
Furan
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.73	ALOGPS
logP	1.6	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.01	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.58 m³·mol⁻¹	ChemAxon
Polarizability	53.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9355025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11179935

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kalauni, S. K., et al. (2005). Kalauni, S. K., et al, Chem. Pharm. Bull. 53, 214 (2005). Chem. Pharm. Bull..

Showing NP-Card for caesalpinin MG (NP0027900)

MOL for NP0027900 (caesalpinin MG)

3D MOL for NP0027900 (caesalpinin MG)

3D SDF for NP0027900 (caesalpinin MG)

3D-SDF for NP0027900 (caesalpinin MG)

PDB for NP0027900 (caesalpinin MG)

3D PDB for NP0027900 (caesalpinin MG)

SMILES for NP0027900 (caesalpinin MG)

INCHI for NP0027900 (caesalpinin MG)

Structure for NP0027900 (caesalpinin MG)

3D Structure for NP0027900 (caesalpinin MG)