NP-MRD: Showing NP-Card for isorosthin E (NP0043508)

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Record Information

Version

2.0

Created at

2021-06-21 00:53:56 UTC

Updated at

2021-06-30 00:19:13 UTC

NP-MRD ID

NP0043508

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isorosthin E

Provided By

JEOL Database JEOL Logo

Description

isorosthin E is found in Isodon rosthornii. isorosthin E was first documented in 2013 (Zhan, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102533D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102533D          

 58 62  0  0  0  0            999 V2000
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    4.2884   -0.4672    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.5684    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.3326    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.9324   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.7390   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.1297    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    1.8451    3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.2045    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -1.4308    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -1.9938    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -3.5484    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -3.8821    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -4.6123   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -4.3196   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937   -5.1719   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -2.7840   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -3.6336   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.8932   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.3839   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -2.0590   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.5011   -3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.0386   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    2.0616   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    2.0635   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    3.3794   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    3.5833    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    2.8035   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 13 12  1  0  0  0  0
 26  7  1  0  0  0  0
  8 27  1  0  0  0  0
 19 20  1  0  0  0  0
  3  2  1  0  0  0  0
 27  2  1  0  0  0  0
 20 22  1  0  0  0  0
  8 10  1  1  0  0  0
 10 12  1  0  0  0  0
  7  5  1  0  0  0  0
 10 11  2  0  0  0  0
 16 19  1  0  0  0  0
  2  1  2  3  0  0  0
 26 13  1  0  0  0  0
 20 21  1  0  0  0  0
 26 19  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 14 15  1  0  0  0  0
 19 50  1  1  0  0  0
 14 13  1  0  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
 26 23  1  6  0  0  0
  5  4  1  0  0  0  0
 23 24  1  0  0  0  0
  4  3  1  0  0  0  0
 23 53  1  1  0  0  0
  3  9  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 13 39  1  1  0  0  0
 20 51  1  6  0  0  0
  7 36  1  6  0  0  0
  5 34  1  1  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  3 31  1  1  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 27 57  1  1  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 21 52  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 28 58  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
  6 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043508

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])O[C@]([H])(OC([H])([H])[H])[C@]23[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])OC(=O)[C@]12C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]1([H])O[H])C([H])([H])[C@]([H])(O[H])[C@@]32[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O7/c1-9-10-7-11(22)13-20(8-10,15(9)23)17(25)27-12-5-6-19(2,3)14-16(24)28-18(26-4)21(12,13)14/h10-16,18,22-24H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14-,15-,16-,18+,20+,21-/m1/s1

> <INCHI_KEY>
HKFUVWBDJGPQNK-IKWILKBRSA-N

> <FORMULA>
C21H30O7

> <MOLECULAR_WEIGHT>
394.464

> <EXACT_MASS>
394.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.40079436080505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,8R,9R,11S,12R,13S,14S,16S,18R)-9,14,18-trihydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-2-one

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.6440837369999999

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.849462339867003

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.067308034538076

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862149690739752

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
97.12559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,8R,9R,11S,12R,13S,14S,16S,18R)-9,14,18-trihydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 62  0  0  0  0  0  0  0  0999 V2000
    3.8865    3.5013    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    2.6268    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    1.3767    1.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6012    0.2183    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.5995    0.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7889   -1.3614   -0.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    0.2529    0.2446 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9434    1.3672    1.3711 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9170    1.1260    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.5280    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    2.5880    2.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.4060    2.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -0.8223    1.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8778   -1.8304    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -3.1513    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505   -3.0017   -0.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6893   -4.3527   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -2.8029   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.8905   -0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2003   -1.3295   -2.1912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0695   -0.8327   -2.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -0.2353   -2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    0.2011   -0.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1189    1.6155   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100    2.3053   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -0.5880    0.0739 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4727    2.7485    0.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2173    3.0362   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    3.3538    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    4.3797    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    1.5420    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.4672    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.5684    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.3326    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.9324   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.7390   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.1297    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    1.8451    3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.2045    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -1.4308    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -1.9938    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -3.5484    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -3.8821    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -4.6123   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -4.3196   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937   -5.1719   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -2.7840   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -3.6336   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.8932   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.3839   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -2.0590   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.5011   -3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.0386   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    2.0616   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    2.0635   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    3.3794   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    3.5833    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    2.8035   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 13 12  1  0
 26  7  1  0
  8 27  1  0
 19 20  1  0
  3  2  1  0
 27  2  1  0
 20 22  1  0
  8 10  1  1
 10 12  1  0
  7  5  1  0
 10 11  2  0
 16 19  1  0
  2  1  2  3
 26 13  1  0
 20 21  1  0
 26 19  1  0
 16 17  1  6
 16 18  1  0
 14 15  1  0
 19 50  1  1
 14 13  1  0
 27 28  1  0
  7  8  1  0
 26 23  1  6
  5  4  1  0
 23 24  1  0
  4  3  1  0
 23 53  1  1
  3  9  1  0
 24 25  1  0
 22 23  1  0
  8  9  1  0
  5  6  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 13 39  1  1
 20 51  1  6
  7 36  1  6
  5 34  1  1
  4 32  1  0
  4 33  1  0
  3 31  1  1
  9 37  1  0
  9 38  1  0
 27 57  1  1
  1 29  1  0
  1 30  1  0
 21 52  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 28 58  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
  6 35  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       3.886   3.501   0.664  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.964   2.627   1.090  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.262   1.377   1.885  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.601   0.218   0.945  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.375  -0.600   0.507  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.789  -1.361  -0.623  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.089   0.253   0.245  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.943   1.367   1.371  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.917   1.126   2.551  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.439   1.528   1.986  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.860   2.588   2.438  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.190   0.406   2.097  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.744  -0.822   1.509  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.878  -1.830   1.653  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.505  -3.151   1.002  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.250  -3.002  -0.512  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.689  -4.353  -1.028  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.604  -2.803  -1.234  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.156  -1.891  -0.768  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.200  -1.329  -2.191  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.069  -0.833  -2.579  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.106  -0.235  -2.161  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.279   0.201  -0.805  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.119   1.615  -0.723  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.210   2.305  -1.329  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.259  -0.588   0.074  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.473   2.749   0.879  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.217   3.036  -0.484  0.00  0.00           O+0
HETATM   29  H   UNK     0       4.944   3.354   0.856  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.594   4.380   0.095  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.060   1.542   2.616  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.288  -0.467   1.460  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.163   0.568   0.069  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.160  -1.333   1.292  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.442  -0.932  -1.435  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.268   0.739  -0.720  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.832   0.130   2.998  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.747   1.845   3.366  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.074  -1.204   2.132  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.815  -1.431   1.252  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.077  -1.994   2.720  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.608  -3.548   1.494  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.303  -3.882   1.186  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.251  -4.612  -0.528  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.495  -4.320  -2.105  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.394  -5.172  -0.842  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.495  -2.784  -2.322  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.285  -3.634  -1.008  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.124  -1.893  -0.934  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.796  -2.384  -0.572  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.509  -2.059  -2.944  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.935  -0.501  -3.485  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.303  -0.039  -0.506  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.148   2.062  -0.821  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.279   2.063  -2.394  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.032   3.379  -1.229  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.099   3.583   1.483  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.283   2.804  -0.653  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    3   27    1                                                  
CONECT    3    2    4    9   31                                             
CONECT    4    5    3   32   33                                             
CONECT    5    7    4    6   34                                             
CONECT    6    5   35                                                       
CONECT    7   26    5    8   36                                             
CONECT    8   27   10    7    9                                             
CONECT    9    3    8   37   38                                             
CONECT   10    8   12   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10                                                       
CONECT   13   12   26   14   39                                             
CONECT   14   15   13   40   41                                             
CONECT   15   16   14   42   43                                             
CONECT   16   15   19   17   18                                             
CONECT   17   16   44   45   46                                             
CONECT   18   16   47   48   49                                             
CONECT   19   20   16   26   50                                             
CONECT   20   19   22   21   51                                             
CONECT   21   20   52                                                       
CONECT   22   20   23                                                       
CONECT   23   26   24   53   22                                             
CONECT   24   23   25                                                       
CONECT   25   24   54   55   56                                             
CONECT   26    7   13   19   23                                             
CONECT   27    8    2   28   57                                             
CONECT   28   27   58                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

RDKit          3D

58 62  0  0  0  0  0  0  0  0999 V2000
    3.8865    3.5013    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    2.6268    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    1.3767    1.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6012    0.2183    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.5995    0.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7889   -1.3614   -0.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    0.2529    0.2446 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9434    1.3672    1.3711 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9170    1.1260    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.5280    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    2.5880    2.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.4060    2.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -0.8223    1.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8778   -1.8304    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -3.1513    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505   -3.0017   -0.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1560   -1.8905   -0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2003   -1.3295   -2.1912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0695   -0.8327   -2.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -0.2353   -2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    0.2011   -0.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1189    1.6155   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100    2.3053   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -0.5880    0.0739 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4727    2.7485    0.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2173    3.0362   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    3.3538    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    4.3797    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    1.5420    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.4672    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.5684    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.3326    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.9324   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.7390   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.1297    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    1.8451    3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.2045    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -1.4308    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -1.9938    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -3.5484    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -3.8821    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -4.6123   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -4.3196   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937   -5.1719   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -2.7840   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -3.6336   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.8932   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.3839   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -2.0590   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.5011   -3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.0386   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    2.0616   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    2.0635   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    3.3794   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    3.5833    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    2.8035   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 13 12  1  0
 26  7  1  0
  8 27  1  0
 19 20  1  0
  3  2  1  0
 27  2  1  0
 20 22  1  0
  8 10  1  1
 10 12  1  0
  7  5  1  0
 10 11  2  0
 16 19  1  0
  2  1  2  3
 26 13  1  0
 20 21  1  0
 26 19  1  0
 16 17  1  6
 16 18  1  0
 14 15  1  0
 19 50  1  1
 14 13  1  0
 27 28  1  0
  7  8  1  0
 26 23  1  6
  5  4  1  0
 23 24  1  0
  4  3  1  0
 23 53  1  1
  3  9  1  0
 24 25  1  0
 22 23  1  0
  8  9  1  0
  5  6  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 13 39  1  1
 20 51  1  6
  7 36  1  6
  5 34  1  1
  4 32  1  0
  4 33  1  0
  3 31  1  1
  9 37  1  0
  9 38  1  0
 27 57  1  1
  1 29  1  0
  1 30  1  0
 21 52  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 28 58  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
  6 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₇

Average Mass

394.4640 Da

Monoisotopic Mass

394.19915 Da

IUPAC Name

(1S,4S,8R,9R,11S,12R,13S,14S,16S,18R)-9,14,18-trihydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-2-one

Traditional Name

(1S,4S,8R,9R,11S,12R,13S,14S,16S,18R)-9,14,18-trihydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])O[C@]([H])(OC([H])([H])[H])[C@]23[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])OC(=O)[C@]12C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]1([H])O[H])C([H])([H])[C@]([H])(O[H])[C@@]32[H]

InChI Identifier

InChI=1S/C21H30O7/c1-9-10-7-11(22)13-20(8-10,15(9)23)17(25)27-12-5-6-19(2,3)14-16(24)28-18(26-4)21(12,13)14/h10-16,18,22-24H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14-,15-,16-,18+,20+,21-/m1/s1

InChI Key

HKFUVWBDJGPQNK-IKWILKBRSA-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, 50 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pydridine-d5, 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 rosthornii	JEOL database	Zhan, R., et al, J. Nat. Prod. 76, 1267 (2013)

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	1.11	ALOGPS
logP	0.64	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	97.13 m³·mol⁻¹	ChemAxon
Polarizability	40.4 Å³	ChemAxon
Number of Rings	5	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

Zhan, R., et al. (2013). Zhan, R., et al, J. Nat. Prod. 76, 1267 (2013). J. Nat. Prod..

Showing NP-Card for isorosthin E (NP0043508)

MOL for NP0043508 (isorosthin E)

3D MOL for NP0043508 (isorosthin E)

3D SDF for NP0043508 (isorosthin E)

3D-SDF for NP0043508 (isorosthin E)

PDB for NP0043508 (isorosthin E)

3D PDB for NP0043508 (isorosthin E)

SMILES for NP0043508 (isorosthin E)

INCHI for NP0043508 (isorosthin E)

Structure for NP0043508 (isorosthin E)

3D Structure for NP0043508 (isorosthin E)