NP-MRD: Showing NP-Card for sculponin I (NP0034864)

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Record Information

Version

2.0

Created at

2021-06-20 18:28:17 UTC

Updated at

2021-06-30 00:05:31 UTC

NP-MRD ID

NP0034864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sculponin I

Provided By

JEOL Database JEOL Logo

Description

SCULPONIN I belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. sculponin I is found in Isodon sculponeatus. sculponin I was first documented in 2009 (Li, L. -M., et al.). Based on a literature review very few articles have been published on SCULPONIN I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120283D          

 53 58  0  0  0  0            999 V2000
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   -0.2990    0.2145    0.8056 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202120283D          

 53 58  0  0  0  0            999 V2000
    1.9264    3.5279   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    2.8595   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2961    1.5733    1.2131 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3912    1.5021    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2238   -6.3284   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -4.7053    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -4.9425    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -3.4710    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -3.6861   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -2.4037    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -2.3231   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -1.4404   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -0.2111   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    2.0467    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    3.3056   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    2.9135   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    1.9023   -3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -2.2391    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  1  0  0  0
 27 15  1  0  0  0  0
  8  7  1  0  0  0  0
 23 21  1  6  0  0  0
 21 20  1  0  0  0  0
 23  7  1  0  0  0  0
 27  8  1  0  0  0  0
 15 13  1  0  0  0  0
 11 12  1  0  0  0  0
 27 11  1  0  0  0  0
 19  8  1  0  0  0  0
  8  9  1  6  0  0  0
  7 35  1  6  0  0  0
 18 17  1  0  0  0  0
 23 25  1  0  0  0  0
 18 19  1  0  0  0  0
  3  2  1  0  0  0  0
 17 15  1  0  0  0  0
  2  1  2  3  0  0  0
  2 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
  7  5  1  0  0  0  0
 21 22  2  0  0  0  0
  5  4  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
 13 12  1  0  0  0  0
  3 24  1  0  0  0  0
 13 14  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 48  1  1  0  0  0
  5 33  1  1  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 30  1  1  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 27 53  1  1  0  0  0
 13 39  1  6  0  0  0
 11 38  1  1  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 25 51  1  6  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 26 52  1  0  0  0  0
  6 34  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])O[C@@]2([H])OC([H])([H])[C@]34[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([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@@]42[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-8-9-5-10(21)12-19(6-9,14(8)22)17(24)26-11-3-4-18(2)13-15(27-16(18)23)25-7-20(11,12)13/h9-16,21-23H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,14-,15-,16-,18-,19+,20+/m1/s1

> <INCHI_KEY>
LFLODSREXVMKOC-PYDBRDJASA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.421

> <EXACT_MASS>
378.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.783199755416234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,5S,7R,8S,11S,14R,15R,17R,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan-9-one

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.1181103509999996

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.847709764119855

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.882182245953027

> <JCHEM_PKA_STRONGEST_BASIC>
-2.859973025975343

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
90.63899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,5S,7R,8S,11S,14R,15R,17R,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 58  0  0  0  0  0  0  0  0999 V2000
    1.9264    3.5279   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    2.8595   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    2.7349    0.3169 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2961    1.5733    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.2145    0.8056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5356    0.0255    1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.0296   -0.7263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3965   -1.2123   -1.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9062   -1.6850   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -2.5806   -2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -3.2668   -1.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5958   -4.5750   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -4.4985   -1.2705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5469   -5.7769   -1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -3.4975   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2002   -4.1975    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -2.8928   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.8607   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.7322   -1.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0292    0.1928   -2.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    1.2262   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    2.0337   -3.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    1.3670   -1.4046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4821    2.4092   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.1595   -2.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0616    1.3212   -2.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -2.4805   -0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5388    3.6083   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    4.0170    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    3.6716    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.5021    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.8018    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -0.5630    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.0422    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -0.1773   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.2284   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -0.8817   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -3.3590   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -4.1670   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -6.3284   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -4.7053    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -4.9425    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -3.4710    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -3.6861   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -2.4037    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -2.3231   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -1.4404   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -0.2111   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    2.0467    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    3.3056   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    2.9135   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    1.9023   -3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -2.2391    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 15 16  1  1
 27 15  1  0
  8  7  1  0
 23 21  1  6
 21 20  1  0
 23  7  1  0
 27  8  1  0
 15 13  1  0
 11 12  1  0
 27 11  1  0
 19  8  1  0
  8  9  1  6
  7 35  1  6
 18 17  1  0
 23 25  1  0
 18 19  1  0
  3  2  1  0
 17 15  1  0
  2  1  2  3
  2 25  1  0
 23 24  1  0
 25 26  1  0
  7  5  1  0
 21 22  2  0
  5  4  1  0
 11 10  1  0
  9 10  1  0
  4  3  1  0
  5  6  1  0
 13 12  1  0
  3 24  1  0
 13 14  1  0
 18 46  1  0
 18 47  1  0
 17 44  1  0
 17 45  1  0
 19 48  1  1
  5 33  1  1
  4 31  1  0
  4 32  1  0
  3 30  1  1
 24 49  1  0
 24 50  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 27 53  1  1
 13 39  1  6
 11 38  1  1
  9 36  1  0
  9 37  1  0
 25 51  1  6
  1 28  1  0
  1 29  1  0
 26 52  1  0
  6 34  1  0
 14 40  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       1.926   3.528  -0.887  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.764   2.860  -0.885  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.153   2.735   0.317  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.296   1.573   1.213  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.299   0.215   0.806  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.536   0.026   1.493  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.514   0.030  -0.726  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.397  -1.212  -1.141  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.906  -1.685  -2.525  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.176  -2.581  -2.268  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.093  -3.267  -1.048  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.596  -4.575  -1.321  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.011  -4.498  -1.270  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.547  -5.777  -1.013  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.316  -3.498  -0.147  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.200  -4.197   1.232  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.723  -2.893  -0.249  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.859  -1.861  -1.358  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.847  -0.732  -1.173  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.029   0.193  -2.253  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.171   1.226  -2.414  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.362   2.034  -3.319  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.040   1.367  -1.405  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.482   2.409  -0.354  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.128   2.159  -2.063  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.062   1.321  -2.715  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.167  -2.481  -0.291  0.00  0.00           C+0
HETATM   28  H   UNK     0       2.539   3.608  -1.778  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.295   4.017   0.010  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.200   3.672   0.882  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.391   1.502   1.215  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.001   1.802   2.245  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.381  -0.563   1.172  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.348   0.042   2.450  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.499  -0.177  -1.094  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.667  -2.228  -3.092  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.542  -0.882  -3.172  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.842  -3.359  -0.488  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.384  -4.167  -2.244  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.224  -6.328  -1.745  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.236  -4.705   1.349  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.992  -4.942   1.370  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.291  -3.471   2.048  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.466  -3.686  -0.398  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.982  -2.404   0.699  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.764  -2.323  -2.346  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.873  -1.440  -1.342  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.127  -0.211  -0.252  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.249   2.047   0.336  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.904   3.306  -0.832  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.225   2.914  -2.777  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.695   1.902  -3.169  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.798  -2.239   0.706  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2    3    1   25                                                  
CONECT    3    2    4   24   30                                             
CONECT    4    5    3   31   32                                             
CONECT    5    7    4    6   33                                             
CONECT    6    5   34                                                       
CONECT    7    8   23   35    5                                             
CONECT    8    7   27   19    9                                             
CONECT    9    8   10   36   37                                             
CONECT   10   11    9                                                       
CONECT   11   12   27   10   38                                             
CONECT   12   11   13                                                       
CONECT   13   15   12   14   39                                             
CONECT   14   13   40                                                       
CONECT   15   16   27   13   17                                             
CONECT   16   15   41   42   43                                             
CONECT   17   18   15   44   45                                             
CONECT   18   17   19   46   47                                             
CONECT   19   20    8   18   48                                             
CONECT   20   19   21                                                       
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   21    7   25   24                                             
CONECT   24   23    3   49   50                                             
CONECT   25   23    2   26   51                                             
CONECT   26   25   52                                                       
CONECT   27   15    8   11   53                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

RDKit          3D

53 58  0  0  0  0  0  0  0  0999 V2000
    1.9264    3.5279   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    2.8595   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2990    0.2145    0.8056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5356    0.0255    1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3965   -1.2123   -1.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9062   -1.6850   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -2.5806   -2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0113   -4.4985   -1.2705 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7225   -2.8928   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.8607   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.7322   -1.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0292    0.1928   -2.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    1.2262   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    2.0337   -3.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    1.3670   -1.4046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4821    2.4092   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.1595   -2.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0616    1.3212   -2.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -2.4805   -0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5388    3.6083   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    4.0170    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    3.6716    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.5021    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.8018    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -0.5630    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.0422    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -0.1773   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.2284   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -0.8817   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -3.3590   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -4.1670   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -6.3284   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -4.7053    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -4.9425    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -3.4710    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -3.6861   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -2.4037    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -2.3231   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -1.4404   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -0.2111   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    2.0467    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    3.3056   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    2.9135   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    1.9023   -3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -2.2391    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 15 16  1  1
 27 15  1  0
  8  7  1  0
 23 21  1  6
 21 20  1  0
 23  7  1  0
 27  8  1  0
 15 13  1  0
 11 12  1  0
 27 11  1  0
 19  8  1  0
  8  9  1  6
  7 35  1  6
 18 17  1  0
 23 25  1  0
 18 19  1  0
  3  2  1  0
 17 15  1  0
  2  1  2  3
  2 25  1  0
 23 24  1  0
 25 26  1  0
  7  5  1  0
 21 22  2  0
  5  4  1  0
 11 10  1  0
  9 10  1  0
  4  3  1  0
  5  6  1  0
 13 12  1  0
  3 24  1  0
 13 14  1  0
 18 46  1  0
 18 47  1  0
 17 44  1  0
 17 45  1  0
 19 48  1  1
  5 33  1  1
  4 31  1  0
  4 32  1  0
  3 30  1  1
 24 49  1  0
 24 50  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 27 53  1  1
 13 39  1  6
 11 38  1  1
  9 36  1  0
  9 37  1  0
 25 51  1  6
  1 28  1  0
  1 29  1  0
 26 52  1  0
  6 34  1  0
 14 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₇

Average Mass

378.4210 Da

Monoisotopic Mass

378.16785 Da

IUPAC Name

(1S,2S,3R,5S,7R,8S,11S,14R,15R,17R,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan-9-one

Traditional Name

(1S,2S,3R,5S,7R,8S,11S,14R,15R,17R,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan-9-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])O[C@@]2([H])OC([H])([H])[C@]34[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([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@@]42[H]

InChI Identifier

InChI=1S/C20H26O7/c1-8-9-5-10(21)12-19(6-9,14(8)22)17(24)26-11-3-4-18(2)13-15(27-16(18)23)25-7-20(11,12)13/h9-16,21-23H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,14-,15-,16-,18-,19+,20+/m1/s1

InChI Key

LFLODSREXVMKOC-PYDBRDJASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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 sculponeatus	JEOL database	Li, L. -M., et al, J. Nat. Prod. 72, 1851 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Kaurane diterpenoid
Furofuran
Delta valerolactone
Delta_valerolactone
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Polyol
Carboxylic acid derivative
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.14	ALOGPS
logP	-0.12	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.88	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	0	ChemAxon
Refractivity	90.64 m³·mol⁻¹	ChemAxon
Polarizability	37.78 Å³	ChemAxon
Number of Rings	6	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

24674413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46883201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, L. -M., et al. (2009). Li, L. -M., et al, J. Nat. Prod. 72, 1851 (2009). J. Nat. Prod..

Showing NP-Card for sculponin I (NP0034864)

MOL for NP0034864 (sculponin I)

3D MOL for NP0034864 (sculponin I)

3D SDF for NP0034864 (sculponin I)

3D-SDF for NP0034864 (sculponin I)

PDB for NP0034864 (sculponin I)

3D PDB for NP0034864 (sculponin I)

SMILES for NP0034864 (sculponin I)

INCHI for NP0034864 (sculponin I)

Structure for NP0034864 (sculponin I)

3D Structure for NP0034864 (sculponin I)