NP-MRD: Showing NP-Card for flosculin C (NP0031895)

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Record Information

Version

2.0

Created at

2021-06-19 22:51:02 UTC

Updated at

2021-06-30 00:00:46 UTC

NP-MRD ID

NP0031895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

flosculin C

Provided By

JEOL Database JEOL Logo

Description

flosculin C is found in Plagius flosculosus. flosculin C was first documented in 2006 (Casu, L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100513D          

 31 32  0  0  0  0            999 V2000
    7.3161    2.5200   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549    2.3124   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.1410   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    1.9209    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.7495    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.5508    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.8475    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.6091    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.1230    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.3963   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4733    0.1380   -1.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9003   -0.8083   -2.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8982   -2.1219   -1.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1795   -2.7305   -2.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -4.0241   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.8060   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.2439   -0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    2.0381   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    2.1008   -2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    3.5868   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    1.9973    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.9544    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -0.4855    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.0319   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    1.1818   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -0.5087   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -0.8338   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -2.7936   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -3.9667   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -4.4484   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -4.6806   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7  6  2  0  0  0  0
 10 17  1  1  0  0  0
  6  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  4  3  0  0  0  0
 10  9  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  3  0  0  0  0
  9  8  2  0  0  0  0
  2  1  1  0  0  0  0
 13 12  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 23  1  0  0  0  0
  8 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  6  0  0  0
  6 21  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END

     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.3161    2.5200   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549    2.3124   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.1410   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    1.9209    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.7495    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.5508    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.8475    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.6091    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.1230    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.3963   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4733    0.1380   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -0.8083   -2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -2.1219   -1.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1795   -2.7305   -2.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -4.0241   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.8060   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.2439   -0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    2.0381   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    2.1008   -2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    3.5868   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    1.9973    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.9544    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -0.4855    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.0319   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    1.1818   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -0.5087   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -0.8338   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -2.7936   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -3.9667   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -4.4484   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -4.6806   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
  7 17  1  0
  7  6  2  0
 10 17  1  1
  6  5  1  0
 11 12  1  0
  5  4  3  0
 10  9  1  0
  4  3  1  0
  3  2  3  0
  9  8  2  0
  2  1  1  0
 13 12  1  0
  8  7  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 10 16  1  0
  9 23  1  0
  8 22  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  6
  6 21  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
M  END


  Mrv1652306202100513D          

 31 32  0  0  0  0            999 V2000
    7.3161    2.5200   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549    2.3124   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.1410   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    1.9209    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.7495    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.5508    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.8475    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.6091    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.1230    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.3963   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4733    0.1380   -1.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9003   -0.8083   -2.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8982   -2.1219   -1.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1795   -2.7305   -2.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -4.0241   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.8060   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.2439   -0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    2.0381   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    2.1008   -2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    3.5868   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    1.9973    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.9544    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -0.4855    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.0319   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    1.1818   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -0.5087   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -0.8338   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -2.7936   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -3.9667   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -4.4484   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -4.6806   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7  6  2  0  0  0  0
 10 17  1  1  0  0  0
  6  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  4  3  0  0  0  0
 10  9  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  3  0  0  0  0
  9  8  2  0  0  0  0
  2  1  1  0  0  0  0
 13 12  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 23  1  0  0  0  0
  8 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  6  0  0  0
  6 21  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C#CC#CC([H])([H])[H])=C1\O[C@@]2(O[C@@]([H])(OC([H])([H])[H])C([H])([H])C2([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c1-3-4-5-6-7-12-8-10-14(16-12)11-9-13(15-2)17-14/h7-8,10,13H,9,11H2,1-2H3/b12-7-/t13-,14-/m1/s1

> <INCHI_KEY>
BACKKBRUFWBBSR-PISUUVGWSA-N

> <FORMULA>
C14H14O3

> <MOLECULAR_WEIGHT>
230.263

> <EXACT_MASS>
230.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.820843728547338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,5S,7R)-2-(hexa-2,4-diyn-1-ylidene)-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.7752755996666663

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.054845873435111

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
68.35670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5S,7R)-2-(hexa-2,4-diyn-1-ylidene)-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.3161    2.5200   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549    2.3124   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.1410   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    1.9209    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.7495    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.5508    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.8475    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.6091    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.1230    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.3963   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4733    0.1380   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -0.8083   -2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -2.1219   -1.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1795   -2.7305   -2.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -4.0241   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.8060   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.2439   -0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    2.0381   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    2.1008   -2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    3.5868   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    1.9973    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.9544    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -0.4855    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.0319   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    1.1818   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -0.5087   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -0.8338   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -2.7936   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -3.9667   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -4.4484   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -4.6806   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
  7 17  1  0
  7  6  2  0
 10 17  1  1
  6  5  1  0
 11 12  1  0
  5  4  3  0
 10  9  1  0
  4  3  1  0
  3  2  3  0
  9  8  2  0
  2  1  1  0
 13 12  1  0
  8  7  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 10 16  1  0
  9 23  1  0
  8 22  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  6
  6 21  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
 15 29  1  0
 15 30  1  0
 15 31  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       7.316   2.520  -1.720  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.055   2.312  -1.010  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.019   2.141  -0.428  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.691   1.921   0.319  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.655   1.750   0.901  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.430   1.551   1.595  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.415   0.848   1.078  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.844   0.609   1.715  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.591  -0.123   0.893  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.828  -0.396  -0.354  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.473   0.138  -1.624  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.900  -0.808  -2.654  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.898  -2.122  -1.891  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.180  -2.731  -2.050  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.223  -4.024  -1.462  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.663  -1.806  -0.518  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.457   0.244  -0.174  0.00  0.00           O+0
HETATM   18  H   UNK     0       8.144   2.038  -1.191  0.00  0.00           H+0
HETATM   19  H   UNK     0       7.268   2.101  -2.729  0.00  0.00           H+0
HETATM   20  H   UNK     0       7.543   3.587  -1.806  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.340   1.997   2.580  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.125   0.954   2.697  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.587  -0.486   1.089  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.565   0.032  -1.596  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.226   1.182  -1.840  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.126  -0.509  -2.895  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.489  -0.834  -3.575  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.117  -2.794  -2.264  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.066  -3.967  -0.381  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.214  -4.448  -1.644  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.476  -4.681  -1.919  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    3    1                                                       
CONECT    3    4    2                                                       
CONECT    4    5    3                                                       
CONECT    5    6    4                                                       
CONECT    6    7    5   21                                                  
CONECT    7   17    6    8                                                  
CONECT    8    9    7   22                                                  
CONECT    9   10    8   23                                                  
CONECT   10   11   17    9   16                                             
CONECT   11   10   12   24   25                                             
CONECT   12   11   13   26   27                                             
CONECT   13   12   14   16   28                                             
CONECT   14   13   15                                                       
CONECT   15   14   29   30   31                                             
CONECT   16   13   10                                                       
CONECT   17    7   10                                                       
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    6                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   15                                                            
CONECT   30   15                                                            
CONECT   31   15                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

RDKit          3D

31 32  0  0  0  0  0  0  0  0999 V2000
    7.3161    2.5200   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549    2.3124   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.1410   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    1.9209    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.7495    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.5508    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.8475    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.6091    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.1230    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.3963   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4733    0.1380   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -0.8083   -2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -2.1219   -1.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1795   -2.7305   -2.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -4.0241   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.8060   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.2439   -0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    2.0381   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    2.1008   -2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    3.5868   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    1.9973    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.9544    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -0.4855    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.0319   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    1.1818   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -0.5087   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -0.8338   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -2.7936   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -3.9667   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -4.4484   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -4.6806   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
  7 17  1  0
  7  6  2  0
 10 17  1  1
  6  5  1  0
 11 12  1  0
  5  4  3  0
 10  9  1  0
  4  3  1  0
  3  2  3  0
  9  8  2  0
  2  1  1  0
 13 12  1  0
  8  7  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 10 16  1  0
  9 23  1  0
  8 22  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  6
  6 21  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₄O₃

Average Mass

230.2630 Da

Monoisotopic Mass

230.09429 Da

IUPAC Name

(2Z,5S,7R)-2-(hexa-2,4-diyn-1-ylidene)-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene

Traditional Name

(2Z,5S,7R)-2-(hexa-2,4-diyn-1-ylidene)-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene

CAS Registry Number

Not Available

SMILES

[H]\C(C#CC#CC([H])([H])[H])=C1\O[C@@]2(O[C@@]([H])(OC([H])([H])[H])C([H])([H])C2([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C14H14O3/c1-3-4-5-6-7-12-8-10-14(16-12)11-9-13(15-2)17-14/h7-8,10,13H,9,11H2,1-2H3/b12-7-/t13-,14-/m1/s1

InChI Key

BACKKBRUFWBBSR-PISUUVGWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Plagius flosculosus	JEOL database	Casu, L., et al, J. Nat. Prod. 69, 295 (2006)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.73	ALOGPS
logP	2.78	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.36 m³·mol⁻¹	ChemAxon
Polarizability	25.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Casu, L., et al. (2006). Casu, L., et al, J. Nat. Prod. 69, 295 (2006). J. Nat. Prod..

Showing NP-Card for flosculin C (NP0031895)

MOL for NP0031895 (flosculin C)

3D MOL for NP0031895 (flosculin C)

3D SDF for NP0031895 (flosculin C)

3D-SDF for NP0031895 (flosculin C)

PDB for NP0031895 (flosculin C)

3D PDB for NP0031895 (flosculin C)

SMILES for NP0031895 (flosculin C)

INCHI for NP0031895 (flosculin C)

Structure for NP0031895 (flosculin C)

3D Structure for NP0031895 (flosculin C)