NP-MRD: Showing NP-Card for isospongiadiol (NP0030504)

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Record Information

Version

2.0

Created at

2021-06-19 21:50:48 UTC

Updated at

2021-06-29 23:58:30 UTC

NP-MRD ID

NP0030504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isospongiadiol

Provided By

JEOL Database JEOL Logo

Description

ISOSPONGIADIOL belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. isospongiadiol was first documented in 1998 (Ribeiro, A. A.). Based on a literature review very few articles have been published on ISOSPONGIADIOL.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123503D          

 52 55  0  0  0  0            999 V2000
   -4.2911    2.2678    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    1.7067    1.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2914    0.4790    1.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7497   -0.0867    2.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    2.7823    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    3.5770    2.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    2.7995    3.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5468    4.0373    4.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    2.6739    2.8265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8948    1.4211    1.9304 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192123503D          

 52 55  0  0  0  0            999 V2000
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    2.0570   -0.0817   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    2.2110   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    3.2978    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    2.0078    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.7376    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    2.3946    2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    2.4908    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 17  1  0  0  0  0
  7  5  1  0  0  0  0
  7  9  1  0  0  0  0
  5  2  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 14  1  0  0  0  0
  5  6  2  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 24 15  1  0  0  0  0
 12 38  1  6  0  0  0
  2 12  1  0  0  0  0
  2  1  1  6  0  0  0
 10  9  1  0  0  0  0
  2  3  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  1  0  0  0
 15 16  1  1  0  0  0
 24 23  1  0  0  0  0
 24 52  1  6  0  0  0
 15 17  1  0  0  0  0
  3  4  1  0  0  0  0
  7 31  1  1  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
  8 32  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  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
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(C(=O)[C@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C3=C([H])OC([H])=C3C([H])([H])C([H])([H])[C@]21[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-18-7-6-16-19(2,8-14(22)17(23)20(16,3)11-21)15(18)5-4-12-9-24-10-13(12)18/h9-10,14-16,21-22H,4-8,11H2,1-3H3/t14-,15+,16-,18+,19-,20-/m1/s1

> <INCHI_KEY>
IABIEQUOUAZLEJ-IVPKFJTLSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72871421548438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4R,6S,7R,10R)-4-hydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-11,14-dien-5-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.9326847999999996

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.96806653715965

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.35968543971914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7164859769924337

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
90.98159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,6S,7R,10R)-4-hydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-11,14-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.2911    2.2678    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    1.7067    1.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2914    0.4790    1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -0.0867    2.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    2.7823    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    3.5770    2.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    2.7995    3.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5468    4.0373    4.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    2.6739    2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    1.4211    1.9304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9179    0.1734    2.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    1.4689    0.8174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8314    0.3310   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    0.4269   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    0.4325    0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9605   -1.0057    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.8230   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.4999   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    1.0416   -2.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    1.7162   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.6128   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    2.2086    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579    1.6904    2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    1.5292    1.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3232    2.5242    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    3.1831   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554    1.5461   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    0.7549    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -0.2989    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -0.8361    3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    2.0108    4.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    4.3165    4.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    3.5822    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    2.6784    3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    0.3166    3.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -0.0860    3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -0.7069    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    2.3883    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.6492    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.3818   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -0.3995   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    1.3458   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -1.4517    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -1.0538    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -1.6761   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.0817   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    2.2110   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    3.2978    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    2.0078    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.7376    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    2.3946    2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    2.4908    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  1  0
 21 17  1  0
  7  5  1  0
  7  9  1  0
  5  2  1  0
 10 24  1  0
 12 13  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 13 14  1  0
  5  6  2  0
 14 15  1  0
  7  8  1  0
 24 15  1  0
 12 38  1  6
  2 12  1  0
  2  1  1  6
 10  9  1  0
  2  3  1  0
 10 12  1  0
 10 11  1  1
 15 16  1  1
 24 23  1  0
 24 52  1  6
 15 17  1  0
  3  4  1  0
  7 31  1  1
  9 33  1  0
  9 34  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 18 46  1  0
 20 47  1  0
  8 32  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
  4 30  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      -4.291   2.268   0.034  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.503   1.707   1.255  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.291   0.479   1.741  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.750  -0.087   2.918  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.572   2.782   2.345  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.517   3.577   2.427  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.492   2.800   3.420  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.547   4.037   4.136  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.094   2.674   2.826  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.895   1.421   1.930  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.918   0.173   2.838  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.013   1.469   0.817  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.831   0.331  -0.209  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.476   0.427  -0.918  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.736   0.433   0.042  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.961  -1.006   0.572  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.011   0.823  -0.689  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.462   0.500  -1.950  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.687   1.042  -2.172  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.035   1.716  -1.046  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.043   1.613  -0.098  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.969   2.209   1.262  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.758   1.690   2.065  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.494   1.529   1.168  0.00  0.00           C+0
HETATM   25  H   UNK     0      -5.323   2.524   0.303  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.827   3.183  -0.352  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.355   1.546  -0.785  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.329   0.755   1.967  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.318  -0.299   0.971  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.321  -0.836   3.168  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.713   2.011   4.143  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.485   4.316   4.112  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.874   3.582   2.248  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.377   2.678   3.656  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.510   0.317   3.744  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.080  -0.086   3.203  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.325  -0.707   2.340  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.776   2.388   0.255  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.951  -0.649   0.261  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.600   0.382  -0.986  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.393  -0.400  -1.636  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.470   1.346  -1.521  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.067  -1.452   1.007  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.761  -1.054   1.317  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.260  -1.676  -0.244  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.057  -0.082  -2.767  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.996   2.211  -1.076  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.885   3.298   1.158  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.891   2.008   1.820  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.023   0.738   2.534  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.584   2.395   2.883  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.428   2.491   0.629  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    5   12    1    3                                             
CONECT    3    2    4   28   29                                             
CONECT    4    3   30                                                       
CONECT    5    7    2    6                                                  
CONECT    6    5                                                            
CONECT    7    5    9    8   31                                             
CONECT    8    7   32                                                       
CONECT    9    7   10   33   34                                             
CONECT   10   24    9   12   11                                             
CONECT   11   10   35   36   37                                             
CONECT   12   13   38    2   10                                             
CONECT   13   12   14   39   40                                             
CONECT   14   13   15   41   42                                             
CONECT   15   14   24   16   17                                             
CONECT   16   15   43   44   45                                             
CONECT   17   21   18   15                                                  
CONECT   18   17   19   46                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   47                                                  
CONECT   21   22   17   20                                                  
CONECT   22   21   23   48   49                                             
CONECT   23   22   24   50   51                                             
CONECT   24   10   15   23   52                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
   -4.2911    2.2678    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    1.7067    1.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2914    0.4790    1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -0.0867    2.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    2.7823    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    3.5770    2.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    2.7995    3.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5468    4.0373    4.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    2.6739    2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    1.4211    1.9304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9179    0.1734    2.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    1.4689    0.8174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8314    0.3310   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    0.4269   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    0.4325    0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9605   -1.0057    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.8230   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.4999   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    1.0416   -2.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    1.7162   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.6128   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    2.2086    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579    1.6904    2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    1.5292    1.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3232    2.5242    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    3.1831   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554    1.5461   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    0.7549    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -0.2989    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -0.8361    3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    2.0108    4.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    4.3165    4.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    3.5822    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    2.6784    3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    0.3166    3.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -0.0860    3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -0.7069    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    2.3883    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.6492    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.3818   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -0.3995   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    1.3458   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -1.4517    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -1.0538    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -1.6761   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.0817   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    2.2110   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    3.2978    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    2.0078    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.7376    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    2.3946    2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    2.4908    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  1  0
 21 17  1  0
  7  5  1  0
  7  9  1  0
  5  2  1  0
 10 24  1  0
 12 13  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 13 14  1  0
  5  6  2  0
 14 15  1  0
  7  8  1  0
 24 15  1  0
 12 38  1  6
  2 12  1  0
  2  1  1  6
 10  9  1  0
  2  3  1  0
 10 12  1  0
 10 11  1  1
 15 16  1  1
 24 23  1  0
 24 52  1  6
 15 17  1  0
  3  4  1  0
  7 31  1  1
  9 33  1  0
  9 34  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 18 46  1  0
 20 47  1  0
  8 32  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
  4 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

(1R,2R,4R,6S,7R,10R)-4-hydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-11,14-dien-5-one

Traditional Name

(1R,2R,4R,6S,7R,10R)-4-hydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-11,14-dien-5-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1(C(=O)[C@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C3=C([H])OC([H])=C3C([H])([H])C([H])([H])[C@]21[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H28O4/c1-18-7-6-16-19(2,8-14(22)17(23)20(16,3)11-21)15(18)5-4-12-9-24-10-13(12)18/h9-10,14-16,21-22H,4-8,11H2,1-3H3/t14-,15+,16-,18+,19-,20-/m1/s1

InChI Key

IABIEQUOUAZLEJ-IVPKFJTLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆ + CDCl₃ (2 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆ + CDCl₃ (2 : 1), 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

synthesis

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Isocopalane and spongiane diterpenoids

Alternative Parents

Substituents

Spongiane diterpenoid
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
Steroid
Cyclic alcohol
Furan
Heteroaromatic compound
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
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	2.64	ALOGPS
logP	2.93	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.36	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.98 m³·mol⁻¹	ChemAxon
Polarizability	36.73 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8512335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10336876

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ribeiro, A. A. (1998). Ribeiro, A. A., Magn. Reson. Chem. 36, 325 (1998). Mag. Reson. Chem..

Showing NP-Card for isospongiadiol (NP0030504)

MOL for NP0030504 (isospongiadiol)

3D MOL for NP0030504 (isospongiadiol)

3D SDF for NP0030504 (isospongiadiol)

3D-SDF for NP0030504 (isospongiadiol)

PDB for NP0030504 (isospongiadiol)

3D PDB for NP0030504 (isospongiadiol)

SMILES for NP0030504 (isospongiadiol)

INCHI for NP0030504 (isospongiadiol)

Structure for NP0030504 (isospongiadiol)

3D Structure for NP0030504 (isospongiadiol)