NP-MRD: Showing NP-Card for eriocatisin A (NP0035629)

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Record Information

Version

2.0

Created at

2021-06-20 19:01:20 UTC

Updated at

2021-06-30 00:06:45 UTC

NP-MRD ID

NP0035629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eriocatisin A

Provided By

JEOL Database JEOL Logo

Description

eriocatisin A is found in Isodon eriocalyx. eriocatisin A was first documented in 2010 (Li, X. -N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121013D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202121013D          

 59 62  0  0  0  0            999 V2000
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    1.2956    2.2949   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -0.4478    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -1.1351   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    1.2492    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.9705    4.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.1054    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.4903    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -2.1538    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -2.5383    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -4.6197    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -5.7026    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -4.1290   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.4507    4.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.1030    3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    0.9980    3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -0.5004    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    1.3973    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    2.2470    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -1.1245    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.3704   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -1.3768   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    2.5876    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    3.2308   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    1.6188   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    2.8769   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.4156   -3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    1.1886   -4.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -0.5128   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.9635   -4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 17 10  1  0  0  0  0
  9 34  1  1  0  0  0
 20 22  1  0  0  0  0
 22 52  1  1  0  0  0
  9  8  1  0  0  0  0
 26 27  1  0  0  0  0
  8  6  1  0  0  0  0
 10 11  1  1  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
 22  5  1  0  0  0  0
 24  2  1  0  0  0  0
 10  9  1  0  0  0  0
  5  3  1  0  0  0  0
 20 19  1  0  0  0  0
  2  1  2  3  0  0  0
 20  9  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
 10 12  1  0  0  0  0
 18 17  1  0  0  0  0
 12 13  1  0  0  0  0
 18 19  1  0  0  0  0
 13 14  1  0  0  0  0
 22 23  1  0  0  0  0
 14 15  1  0  0  0  0
  5 26  1  0  0  0  0
 14 16  2  0  0  0  0
 26 25  1  0  0  0  0
 20 21  1  6  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 26 58  1  1  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 24 55  1  6  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 27 59  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
  3 30  1  1  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  4 31  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=C([H])[H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])[C@@]11C(=O)C([H])([H])[C@]3([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-12-14-8-16-21(4)7-5-6-20(3,11-27-13(2)23)15(21)10-18(25)22(16,19(12)26)17(24)9-14/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15-,16+,17-,19+,20+,21-,22+/m1/s1

> <INCHI_KEY>
BYVWPVXIWCZURJ-MUVDLGRESA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87862340165853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,4S,5R,9R,10S,12R,14S,15R)-14,15-dihydroxy-5,9-dimethyl-13-methylidene-2-oxotetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecan-5-yl]methyl acetate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.8034943836666664

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.625354959576278

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.779401311543797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.054391245427559

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
100.14279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4S,5R,9R,10S,12R,14S,15R)-14,15-dihydroxy-5,9-dimethyl-13-methylidene-2-oxotetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecan-5-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.8147    4.5279   -3.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    3.3426   -2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    2.7631   -2.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4384    2.5787   -3.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    1.4076   -1.5513 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5429    0.8474   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    1.2394   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -0.2311    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    0.2722    1.2401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3950   -0.5589    2.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0618   -0.5346    3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -2.0484    2.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -2.7377    1.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -4.0386    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -4.6561    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -4.6223    1.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.1471    3.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    0.4338    3.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    1.2485    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    0.6205    0.7257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6939   -0.6213    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    1.7264   -0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0755    2.2664   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    2.4489   -2.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6484    1.0814   -3.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    0.4480   -2.5877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4780    0.1168   -3.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    5.1301   -3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    4.9146   -3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    3.4729   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    2.2949   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -0.4478    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -1.1351   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    1.2492    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.9705    4.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.1054    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.4903    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -2.1538    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -2.5383    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -4.6197    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -5.7026    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -4.1290   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.4507    4.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.1030    3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    0.9980    3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -0.5004    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    1.3973    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    2.2470    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -1.1245    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.3704   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -1.3768   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    2.5876    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    3.2308   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    1.6188   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    2.8769   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.4156   -3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    1.1886   -4.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -0.5128   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.9635   -4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  1  0
 17 10  1  0
  9 34  1  1
 20 22  1  0
 22 52  1  1
  9  8  1  0
 26 27  1  0
  8  6  1  0
 10 11  1  1
  5  6  1  1
  6  7  2  0
 22  5  1  0
 24  2  1  0
 10  9  1  0
  5  3  1  0
 20 19  1  0
  2  1  2  3
 20  9  1  0
  3  4  1  0
  2  3  1  0
 10 12  1  0
 18 17  1  0
 12 13  1  0
 18 19  1  0
 13 14  1  0
 22 23  1  0
 14 15  1  0
  5 26  1  0
 14 16  2  0
 26 25  1  0
 20 21  1  6
 18 45  1  0
 18 46  1  0
 17 43  1  0
 17 44  1  0
 19 47  1  0
 19 48  1  0
  8 32  1  0
  8 33  1  0
 26 58  1  1
 25 56  1  0
 25 57  1  0
 24 55  1  6
 23 53  1  0
 23 54  1  0
 27 59  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
  3 30  1  1
  1 28  1  0
  1 29  1  0
  4 31  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.815   4.528  -3.409  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.730   3.343  -2.785  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.431   2.763  -2.264  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.438   2.579  -3.381  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.743   1.408  -1.551  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.543   0.847  -0.965  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.652   1.239  -1.338  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.418  -0.231   0.088  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.472   0.272   1.240  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.395  -0.559   2.576  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.062  -0.535   3.116  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.816  -2.048   2.472  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.022  -2.738   1.498  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.373  -4.039   1.301  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.516  -4.656   0.266  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.281  -4.622   1.875  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.272   0.147   3.645  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.697   0.434   3.190  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.731   1.248   1.899  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.922   0.621   0.726  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.694  -0.621   0.216  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.755   1.726  -0.397  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.075   2.266  -1.011  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.928   2.449  -2.533  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.648   1.081  -3.185  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.375   0.448  -2.588  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.478   0.117  -3.647  0.00  0.00           O+0
HETATM   28  H   UNK     0      -0.927   5.130  -3.583  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.759   4.915  -3.777  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.044   3.473  -1.575  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.296   2.295  -2.993  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.431  -0.448   0.440  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.045  -1.135  -0.397  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.039   1.249   1.518  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.113  -0.971   4.121  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.750  -1.105   2.486  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.443   0.490   3.185  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.872  -2.154   2.221  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.665  -2.538   3.443  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.556  -4.620   0.601  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.233  -5.703   0.123  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.399  -4.129  -0.684  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.304  -0.451   4.565  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.806   1.103   3.923  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.214   0.998   3.977  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.256  -0.500   3.079  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.777   1.397   1.604  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.333   2.247   2.125  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.249  -1.125   1.011  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.448  -0.370  -0.532  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.044  -1.377  -0.228  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.316   2.588   0.136  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.317   3.231  -0.544  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.932   1.619  -0.806  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.848   2.877  -2.948  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.501   0.416  -3.003  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.564   1.189  -4.274  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.629  -0.513  -2.141  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.166   0.964  -4.037  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2   24    1    3                                                  
CONECT    3    5    4    2   30                                             
CONECT    4    3   31                                                       
CONECT    5    6   22    3   26                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6   32   33                                             
CONECT    9   34    8   10   20                                             
CONECT   10   17   11    9   12                                             
CONECT   11   10   35   36   37                                             
CONECT   12   10   13   38   39                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   40   41   42                                             
CONECT   16   14                                                            
CONECT   17   10   18   43   44                                             
CONECT   18   17   19   45   46                                             
CONECT   19   20   18   47   48                                             
CONECT   20   22   19    9   21                                             
CONECT   21   20   49   50   51                                             
CONECT   22   20   52    5   23                                             
CONECT   23   24   22   53   54                                             
CONECT   24   25   23    2   55                                             
CONECT   25   24   26   56   57                                             
CONECT   26   27    5   25   58                                             
CONECT   27   26   59                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
   -1.8147    4.5279   -3.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    3.3426   -2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    2.7631   -2.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4384    2.5787   -3.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    1.4076   -1.5513 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5429    0.8474   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    1.2394   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -0.2311    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    0.2722    1.2401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3950   -0.5589    2.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0618   -0.5346    3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -2.0484    2.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -2.7377    1.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -4.0386    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -4.6561    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -4.6223    1.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7305    1.2485    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    0.6205    0.7257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6939   -0.6213    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    1.7264   -0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0755    2.2664   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    2.4489   -2.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6484    1.0814   -3.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    0.4480   -2.5877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4780    0.1168   -3.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    5.1301   -3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    4.9146   -3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    3.4729   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    2.2949   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -0.4478    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -1.1351   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    1.2492    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.9705    4.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.1054    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.4903    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -2.1538    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -2.5383    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -4.6197    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -5.7026    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -4.1290   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.4507    4.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.1030    3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    0.9980    3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -0.5004    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    1.3973    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    2.2470    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -1.1245    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.3704   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -1.3768   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    2.5876    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    3.2308   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    1.6188   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    2.8769   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.4156   -3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    1.1886   -4.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -0.5128   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.9635   -4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  1  0
 17 10  1  0
  9 34  1  1
 20 22  1  0
 22 52  1  1
  9  8  1  0
 26 27  1  0
  8  6  1  0
 10 11  1  1
  5  6  1  1
  6  7  2  0
 22  5  1  0
 24  2  1  0
 10  9  1  0
  5  3  1  0
 20 19  1  0
  2  1  2  3
 20  9  1  0
  3  4  1  0
  2  3  1  0
 10 12  1  0
 18 17  1  0
 12 13  1  0
 18 19  1  0
 13 14  1  0
 22 23  1  0
 14 15  1  0
  5 26  1  0
 14 16  2  0
 26 25  1  0
 20 21  1  6
 18 45  1  0
 18 46  1  0
 17 43  1  0
 17 44  1  0
 19 47  1  0
 19 48  1  0
  8 32  1  0
  8 33  1  0
 26 58  1  1
 25 56  1  0
 25 57  1  0
 24 55  1  6
 23 53  1  0
 23 54  1  0
 27 59  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
  3 30  1  1
  1 28  1  0
  1 29  1  0
  4 31  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₅

Average Mass

376.4930 Da

Monoisotopic Mass

376.22497 Da

IUPAC Name

[(1R,4S,5R,9R,10S,12R,14S,15R)-14,15-dihydroxy-5,9-dimethyl-13-methylidene-2-oxotetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecan-5-yl]methyl acetate

Traditional Name

[(1R,4S,5R,9R,10S,12R,14S,15R)-14,15-dihydroxy-5,9-dimethyl-13-methylidene-2-oxotetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecan-5-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=C([H])[H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])[C@@]11C(=O)C([H])([H])[C@]3([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C2([H])[H]

InChI Identifier

InChI=1S/C22H32O5/c1-12-14-8-16-21(4)7-5-6-20(3,11-27-13(2)23)15(21)10-18(25)22(16,19(12)26)17(24)9-14/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15-,16+,17-,19+,20+,21-,22+/m1/s1

InChI Key

BYVWPVXIWCZURJ-MUVDLGRESA-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
Isodon eriocalyx	JEOL database	Li, X. -N., et al, J. Nat. Prod. 73, 1803 (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	2.03	ALOGPS
logP	1.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.78	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.14 m³·mol⁻¹	ChemAxon
Polarizability	40.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Li, X. -N., et al. (2010). Li, X. -N., et al, J. Nat. Prod. 73, 1803 (2010). J. Nat. Prod..

Showing NP-Card for eriocatisin A (NP0035629)

MOL for NP0035629 (eriocatisin A)

3D MOL for NP0035629 (eriocatisin A)

3D SDF for NP0035629 (eriocatisin A)

3D-SDF for NP0035629 (eriocatisin A)

PDB for NP0035629 (eriocatisin A)

3D PDB for NP0035629 (eriocatisin A)

SMILES for NP0035629 (eriocatisin A)

INCHI for NP0035629 (eriocatisin A)

Structure for NP0035629 (eriocatisin A)

3D Structure for NP0035629 (eriocatisin A)