NP-MRD: Showing NP-Card for (6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione (NP0284773)

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Record Information

Version

2.0

Created at

2022-09-09 12:38:41 UTC

Updated at

2022-09-09 12:38:42 UTC

NP-MRD ID

NP0284773

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione

Description

Saudin belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. (6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione was first documented in 2005 (PMID: 15932211). Based on a literature review a small amount of articles have been published on Saudin (PMID: 32486455) (PMID: 22523435) (PMID: 17064005).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214382D          

 27 32  0  0  1  0            999 V2000
    0.9666   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.5313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9084   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -0.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    0.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    0.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4585    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -0.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    1.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  1  0  0  0  0
  6 27  1  0  0  0  0
M  END

     RDKit          3D

 49 54  0  0  0  0  0  0  0  0999 V2000
    0.8622    3.7364   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    2.8261   -0.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6806    2.8058    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.5090    1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    1.9635    1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    0.6965    1.2061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4675    0.2022    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.9021    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -1.6373    0.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8600   -2.8039    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -2.2350   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -2.6995    0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -2.1709   -1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -1.0693   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -0.8142   -0.5762 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3906   -1.2779   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -0.4357    0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5612   -1.1067    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -2.3408    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -2.5531    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -1.4805    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -0.6218   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    0.8096   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    1.3769   -1.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8695    0.6549   -0.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2332    1.2354   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -0.1587    1.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    3.8531   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    4.7514   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    3.4167   -2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    3.2373   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    1.0982    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.0506    3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -1.6366    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -0.5757    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -2.9814    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -3.7280    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -2.5994    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -0.2089   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.4385   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -3.0830    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -3.3896    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    0.3338   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    0.5070   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    1.4994   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.2852   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    1.8028    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    0.4591   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    1.9390   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 24  1  0
 24 23  1  0
 23 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  6
 14 13  1  0
 13 11  1  0
 11 12  2  0
 11  9  1  0
  9 10  1  1
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  1
  5  3  1  0
  3  4  2  0
  6 27  1  0
  6 25  1  0
 25 26  1  1
 17 18  1  1
 18 22  2  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
  3  2  1  0
 19 18  1  0
 25 24  1  0
 27 17  1  0
  9 15  1  0
 25 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
 24 46  1  6
 23 44  1  0
 23 45  1  0
 14 39  1  0
 14 40  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 22 43  1  0
 20 42  1  0
 19 41  1  0
M  END


  Mrv1652309092214382D          

 27 32  0  0  1  0            999 V2000
    0.9666   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.5313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9084   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -0.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    0.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    0.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4585    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -0.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    1.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  1  0  0  0  0
  6 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284773

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C2CC3(OC45COC(=O)[C@]4(C)CCC(OC1=O)(O3)C25C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-11-13-8-18(12-4-7-23-9-12)26-19-10-24-15(22)16(19,2)5-6-20(27-18,17(13,19)3)25-14(11)21/h4,7,9,11,13H,5-6,8,10H2,1-3H3/t11-,13?,16-,17?,18?,19?,20?/m0/s1

> <INCHI_KEY>
MIZCOUBLUGPQEO-FCVHVBDYSA-N

> <FORMULA>
C20H22O7

> <MOLECULAR_WEIGHT>
374.389

> <EXACT_MASS>
374.136553048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.735839399218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S,12R)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1^{3,9}.0^{1,12}.0^{5,16}]heptadecane-7,13-dione

> <JCHEM_LOGP>
3.108044123666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.880751763429019

> <JCHEM_POLAR_SURFACE_AREA>
84.20000000000002

> <JCHEM_REFRACTIVITY>
88.8967

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6S,12R)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1^{3,9}.0^{1,12}.0^{5,16}]heptadecane-7,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.804  -4.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.497  -2.858   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.696  -1.343   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.156  -1.358   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.474   0.200   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.319   0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.227   1.754   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.738   1.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.203   0.033   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.323   1.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.638  -0.506   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.940   0.317   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.509  -2.046   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.011  -2.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.055  -1.179   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.172  -1.633   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.636  -0.684   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.805   0.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.267   0.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.122   2.192   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.174   3.023   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.365   2.047   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.798  -2.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.118  -2.611   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.036  -1.202   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.785  -2.547   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.185   0.824   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   25   27                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16   25                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   23   27                                             
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   17   24                                                       
CONECT   24   23    2   25                                                  
CONECT   25   24    6   15   26                                             
CONECT   26   25                                                            
CONECT   27   17    6                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₇

Average Mass

374.3890 Da

Monoisotopic Mass

374.13655 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C2CC3(OC45COC(=O)[C@]4(C)CCC(OC1=O)(O3)C25C)C1=COC=C1

InChI Identifier

InChI=1S/C20H22O7/c1-11-13-8-18(12-4-7-23-9-12)26-19-10-24-15(22)16(19,2)5-6-20(27-18,17(13,19)3)25-14(11)21/h4,7,9,11,13H,5-6,8,10H2,1-3H3/t11-,13?,16-,17?,18?,19?,20?/m0/s1

InChI Key

MIZCOUBLUGPQEO-FCVHVBDYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Ketal
Delta valerolactone
Delta_valerolactone
Meta-dioxane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Furan
Heteroaromatic compound
Oxolane
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040808

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Saudin

METLIN ID

Not Available

PubChem Compound

101589803

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Elfaky MA, El-Halawany AM, Koshak AE, Alshali KZ, El-Araby ME, Khayat MT, Abdallah HM: Bioassay Guided Isolation and Docking Studies of a Potential beta-Lactamase Inhibitor from Clutia myricoides. Molecules. 2020 May 31;25(11). pii: molecules25112566. doi: 10.3390/molecules25112566. [PubMed:32486455 ]
Boeckman RK Jr, Del Rosario Ferreira MR, Mitchell LH, Shao P, Neeb MJ, Fang Y: Studies Culminating in the Total Synthesis and Determination of the Absolute Configuration of (-)-Saudin. Tetrahedron. 2011 Dec 23;67(51):9787-9808. doi: 10.1016/j.tet.2011.09.067. Epub 2011 Sep 21. [PubMed:22523435 ]
Tambar UK, Kano T, Zepernick JF, Stoltz BM: Convergent and diastereoselective synthesis of the polycyclic pyran core of saudin. J Org Chem. 2006 Oct 27;71(22):8357-64. doi: 10.1021/jo061236+. [PubMed:17064005 ]
Tambar UK, Kano T, Stoltz BM: Progress toward the total synthesis of saudin: development of a tandem Stille-oxa-electrocyclization reaction. Org Lett. 2005 Jun 9;7(12):2413-6. doi: 10.1021/ol050705b. [PubMed:15932211 ]
LOTUS database [Link]

Showing NP-Card for (6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione (NP0284773)

MOL for NP0284773 ((6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione)

3D MOL for NP0284773 ((6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione)

3D SDF for NP0284773 ((6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione)

3D-SDF for NP0284773 ((6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione)

PDB for NP0284773 ((6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione)

3D PDB for NP0284773 ((6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione)

SMILES for NP0284773 ((6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione)

INCHI for NP0284773 ((6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione)

Structure for NP0284773 ((6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione)

3D Structure for NP0284773 ((6s,12r)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1³,⁹.0¹,¹².0⁵,¹⁶]heptadecane-7,13-dione)