NP-MRD: Showing NP-Card for (1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate (NP0251055)

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Record Information

Version

2.0

Created at

2022-09-07 14:07:01 UTC

Updated at

2022-09-07 14:07:02 UTC

NP-MRD ID

NP0251055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate

Description

Berkleasmin D belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate is found in Berkleasmium nigroapicale. Based on a literature review very few articles have been published on Berkleasmin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216072D          

 40 43  0  0  1  0            999 V2000
   10.1770   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5272   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8774   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7677    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5779    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8479    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1180    1.4584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8479    2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9281    1.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1981    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4682    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1981    2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2783    1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8184    2.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5484    3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0884    3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986    3.6412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4387    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1686    2.8616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7087    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9788    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2488    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0088    1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7152    2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9384    0.7832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5621    0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3416    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1349    0.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7087    1.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2368    0.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4148    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986    1.4584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0884    1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6285    2.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4977   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9576   -1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 23 38  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
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    8.7838    0.0701   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480   -0.6559   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -0.7073   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137   -1.4341   -1.1855 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8881   -0.3177   -2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -1.0886   -0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1552    0.2109    0.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7541    1.1992   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3136    0.9040    0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0919   -3.5111   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  6
M  END


  Mrv1652309072216072D          

 40 43  0  0  1  0            999 V2000
   10.1770   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5272   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8774   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7677    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5779    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8479    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1180    1.4584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8479    2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9281    1.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1981    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4682    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1981    2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2783    1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8184    2.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5484    3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0884    3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986    3.6412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4387    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1686    2.8616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7087    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9788    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2488    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0088    1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7152    2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9384    0.7832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5621    0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3416    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1349    0.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7087    1.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2368    0.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4148    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986    1.4584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0884    1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6285    2.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4977   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9576   -1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 23 38  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(CO)\C=C(/C)[C@@H](O)[C@@H](C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)CC3=C(C)[C@H](OC)O[C@]3(OC)[C@H]3O[C@@]123

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O8/c1-9-10-11-12-13-23(18-33)16-19(2)26(34)22(5)27(35)38-25-15-14-20(3)30(6)17-24-21(4)28(36-7)39-32(24,37-8)29-31(25,30)40-29/h16,20,22-23,25-26,28-29,33-34H,9-15,17-18H2,1-8H3/b19-16+/t20-,22+,23?,25+,26+,28+,29-,30+,31+,32-/m0/s1

> <INCHI_KEY>
OMFJTIUQBUXYGZ-SLKHCHPISA-N

> <FORMULA>
C32H52O8

> <MOLECULAR_WEIGHT>
564.76

> <EXACT_MASS>
564.366218634

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
63.471957500647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4S,6R,10R,11S,14R)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradec-7-en-14-yl (2R,3S,4E)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate

> <JCHEM_LOGP>
5.790771002333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.585485005103244

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.116234738078333

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6645261315203577

> <JCHEM_POLAR_SURFACE_AREA>
106.98000000000002

> <JCHEM_REFRACTIVITY>
152.5433

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,6R,10R,11S,14R)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradec-7-en-14-yl (2R,3S,4E)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      18.997  -1.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.517  -1.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.526   0.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.038  -0.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.046   0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.558   0.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.566   1.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.079   1.558   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.583   0.103   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.087   2.722   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      29.583   4.178   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      31.599   2.431   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.103   0.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.607   3.595   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      32.103   5.051   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      34.120   3.304   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      35.128   4.469   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.624   5.924   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.632   7.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.144   6.797   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.152   7.961   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.648   5.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.656   6.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.160   5.051   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.664   3.595   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.083   2.996   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.402   3.792   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.952   1.462   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      42.116   0.454   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      43.571   0.958   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      39.452   1.113   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      38.656   2.431   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      37.775   1.168   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      36.241   1.300   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.144   2.722   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      35.632   3.013   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      36.640   4.178   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.062  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      26.054  -1.934   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   38                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   26   34   36                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37   36   18   23                                             
CONECT   39    7   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₈

Average Mass

564.7600 Da

Monoisotopic Mass

564.36622 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCC(CO)\C=C(/C)[C@@H](O)[C@@H](C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)CC3=C(C)[C@H](OC)O[C@]3(OC)[C@H]3O[C@@]123

InChI Identifier

InChI=1S/C32H52O8/c1-9-10-11-12-13-23(18-33)16-19(2)26(34)22(5)27(35)38-25-15-14-20(3)30(6)17-24-21(4)28(36-7)39-32(24,37-8)29-31(25,30)40-29/h16,20,22-23,25-26,28-29,33-34H,9-15,17-18H2,1-8H3/b19-16+/t20-,22+,23?,25+,26+,28+,29-,30+,31+,32-/m0/s1

InChI Key

OMFJTIUQBUXYGZ-SLKHCHPISA-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

Species Name	Source	Reference
Berkleasmium nigroapicale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Fatty alcohol
Beta-hydroxy acid
Ketal
Fatty acid ester
Oxepane
Fatty acyl
Hydroxy acid
Dihydrofuran
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Oxirane
Dialkyl ether
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary 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

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

78437014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102420882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate (NP0251055)

MOL for NP0251055 ((1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate)

3D MOL for NP0251055 ((1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate)

3D SDF for NP0251055 ((1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate)

3D-SDF for NP0251055 ((1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate)

PDB for NP0251055 ((1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate)

3D PDB for NP0251055 ((1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate)

SMILES for NP0251055 ((1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate)

INCHI for NP0251055 ((1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate)

Structure for NP0251055 ((1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate)

3D Structure for NP0251055 ((1r,3s,4s,6r,10r,11s,14r)-4,6-dimethoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradec-7-en-14-yl (2r,3s,4e)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate)