NP-MRD: Showing NP-Card for 6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione (NP0261261)

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Record Information

Version

2.0

Created at

2022-09-08 03:39:43 UTC

Updated at

2022-09-08 03:39:43 UTC

NP-MRD ID

NP0261261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione

Description

6,10,13,19-Tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]Nonadec-15-ene-7,14-dione belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on 6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]Nonadec-15-ene-7,14-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205392D          

 28 32  0  0  0  0            999 V2000
    4.4927   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    2.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    2.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -1.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    2.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    1.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 14 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  8 28  1  0  0  0  0
 14 28  1  0  0  0  0
M  END

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
    4.3498    0.6141   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    0.4609   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.3467    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.2009    1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.6471    3.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -0.4858    1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7882   -1.7334    2.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -0.6602    0.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1149   -1.8974   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    0.4376   -0.5681 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3051    1.7098   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.6532   -0.9034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8141    2.7756   -0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.3684   -0.8020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1916   -0.1359   -2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -1.1115   -1.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   -0.6586   -0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2177   -0.6575   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -1.5007    0.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2745   -1.0003    1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    0.3493    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.7843    2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    1.2533    0.9585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1597    2.4125    0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    0.7054   -0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9980   -1.2534    1.0880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5306   -2.5355    1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -0.7574   -0.0769 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6407   -0.3611   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    1.1649   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    1.2013   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    0.3639    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    0.1006    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -1.5812    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -1.9900    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -2.7832    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -1.8899   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.1294   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    2.5922   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    1.6789    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    1.8159   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    3.5597   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -0.5755   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    0.6848   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    0.2542   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -0.8132    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -1.5213   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -2.5612    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    1.6602    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    2.7148    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    1.3833   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -0.6324    1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -3.2373    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.6898   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 25  1  0
 25 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 20 19  1  0
 19 26  1  0
 26 27  1  0
 26 28  1  0
 10  2  1  0
 25 14  1  0
 28  8  1  0
 28 14  1  0
 19 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  1
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  6
 11 39  1  0
 11 40  1  0
 12 41  1  6
 13 42  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 25 51  1  6
 23 49  1  1
 24 50  1  0
 19 48  1  6
 26 52  1  1
 27 53  1  0
 28 54  1  6
M  END


  Mrv1652309082205392D          

 28 32  0  0  0  0            999 V2000
    4.4927   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    2.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    2.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -1.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    2.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    1.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 14 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  8 28  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)C(O)C2(C)C1CC(O)C13COC4(C)C1C(O)C(=O)OC4C(O)C23

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O8/c1-7-4-9(21)15(25)18(2)8(7)5-10(22)20-6-27-19(3)14(20)12(24)17(26)28-16(19)11(23)13(18)20/h4,8,10-16,22-25H,5-6H2,1-3H3

> <INCHI_KEY>
YBVSXIRROIXGQK-UHFFFAOYSA-N

> <FORMULA>
C20H26O8

> <MOLECULAR_WEIGHT>
394.42

> <EXACT_MASS>
394.162767797

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.90979644886554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0^{1,5}.0^{4,9}.0^{12,17}]nonadec-15-ene-7,14-dione

> <JCHEM_LOGP>
-1.5903982913333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.972374025103864

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.235118951406342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982989661027318

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
94.27810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0^{1,5}.0^{4,9}.0^{12,17}]nonadec-15-ene-7,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.386  -0.302   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.475   0.939   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.095   2.349   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.183   3.590   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.803   5.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.653   3.422   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.741   4.663   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.033   2.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.082   3.223   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.944   0.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.303  -0.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.740  -0.760   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.226  -2.212   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.534   0.379   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.913  -1.029   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.451  -0.466   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.109   1.333   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.598   0.939   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.389   2.993   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.116   3.801   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.168   2.946   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.549   3.627   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.059   1.340   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.323   0.459   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.443   0.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.883   3.101   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.676   4.421   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.485   1.739   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   28                                             
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   25   28                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   25                                             
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17   14                                                  
CONECT   26   19   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    8   14                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₈

Average Mass

394.4200 Da

Monoisotopic Mass

394.16277 Da

IUPAC Name

6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0^{1,5}.0^{4,9}.0^{12,17}]nonadec-15-ene-7,14-dione

Traditional Name

6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0^{1,5}.0^{4,9}.0^{12,17}]nonadec-15-ene-7,14-dione

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C(O)C2(C)C1CC(O)C13COC4(C)C1C(O)C(=O)OC4C(O)C23

InChI Identifier

InChI=1S/C20H26O8/c1-7-4-9(21)15(25)18(2)8(7)5-10(22)20-6-27-19(3)14(20)12(24)17(26)28-16(19)11(23)13(18)20/h4,8,10-16,22-25H,5-6H2,1-3H3

InChI Key

YBVSXIRROIXGQK-UHFFFAOYSA-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 furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Cyclohexenone
Delta valerolactone
Oxepane
Delta_valerolactone
Pyran
Oxane
Cyclic alcohol
Furan
Tetrahydrofuran
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
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	-1.6	ChemAxon
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.28 m³·mol⁻¹	ChemAxon
Polarizability	38.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85180858

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione (NP0261261)

MOL for NP0261261 (6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione)

3D MOL for NP0261261 (6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione)

3D SDF for NP0261261 (6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione)

3D-SDF for NP0261261 (6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione)

PDB for NP0261261 (6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione)

3D PDB for NP0261261 (6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione)

SMILES for NP0261261 (6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione)

INCHI for NP0261261 (6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione)

Structure for NP0261261 (6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione)

3D Structure for NP0261261 (6,10,13,19-tetrahydroxy-4,12,16-trimethyl-3,8-dioxapentacyclo[9.8.0.0¹,⁵.0⁴,⁹.0¹²,¹⁷]nonadec-15-ene-7,14-dione)