NP-MRD: Showing NP-Card for (5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid (NP0327769)

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Record Information

Version

1.0

Created at

2022-09-12 10:39:07 UTC

Updated at

2022-09-12 10:39:07 UTC

NP-MRD ID

NP0327769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid

Description

Caratavinkovic acid, also known as caratavinkovate, belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid is found in Ferula karatavica and Ferula kokanica. It was first documented in 2022 (PMID: 36130802). Based on a literature review a significant number of articles have been published on Caratavinkovic acid (PMID: 36130727) (PMID: 36130686) (PMID: 36130683) (PMID: 36130682).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212392D          

 29 31  0  0  0  0            999 V2000
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -2.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -1.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.4804    1.0723   -2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817    1.0047   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -0.0537    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -1.4380   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -2.3094    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -2.2845    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -3.1244    2.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.3118    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -0.9943    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    0.1224    0.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5654    0.2585    0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    0.0082    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.5233   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -0.7772   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -0.4935   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027   -0.7371   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -0.4355   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    0.0971    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5221    0.3694    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715    0.3152    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    0.0375    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    0.2766    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    1.3769    0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5260    2.4324    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    1.9431    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    1.3403    2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    3.2894    1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    1.4229   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.9484   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    0.3954   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    1.8312   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    0.0023   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    0.2335    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -1.4526   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316   -2.0060   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -3.0236    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -2.4743    3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -3.9909    2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -3.5227    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -0.3651    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.6951   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.7951    2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -1.8506    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -0.3179   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -0.7527   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367   -1.1971   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -1.1540   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5280   -0.6176   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.6986    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    2.6062    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    3.3797   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    2.0786   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    3.7136    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    0.4353   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597    2.1024   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.9583    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    2.9472   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 29  1  0
 29 28  1  0
 28 23  1  0
 23 24  1  0
 23 10  1  0
 10  9  1  0
  9  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 23 25  1  1
 25 27  1  0
 25 26  2  0
  8  6  1  0
 22 12  1  0
 21 15  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  5 36  1  0
  4 34  1  0
  4 35  1  0
  3 32  1  0
  3 33  1  0
  1 30  1  0
  1 31  1  0
 29 56  1  0
 29 57  1  0
 28 54  1  0
 28 55  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 10 44  1  6
  9 42  1  0
  9 43  1  0
  8 40  1  0
  8 41  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 22 49  1  0
 27 53  1  0
M  END


  Mrv1652309122212392D          

 29 31  0  0  0  0            999 V2000
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -2.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -1.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C\CCC(=C)CCC(C)(C(CC1)OC1=CC=C2C=CC(=O)OC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O5/c1-16-5-4-6-17(2)13-14-24(3,23(26)27)21(11-7-16)28-19-10-8-18-9-12-22(25)29-20(18)15-19/h5,8-10,12,15,21H,2,4,6-7,11,13-14H2,1,3H3,(H,26,27)/b16-5-

> <INCHI_KEY>
WNKJSJGQYFLQJT-BNCCVWRVSA-N

> <FORMULA>
C24H28O5

> <MOLECULAR_WEIGHT>
396.483

> <EXACT_MASS>
396.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.015839343622346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-1,5-dimethyl-9-methylidene-2-[(2-oxo-2H-chromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid

> <JCHEM_LOGP>
5.403281382000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.125106027260416

> <JCHEM_PKA_STRONGEST_BASIC>
-4.866891003461339

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
112.34259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.507  -6.922   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.001  -7.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.231  -5.908   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.700  -5.747   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.262  -4.764   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.529  -1.633   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.519  -3.347   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.045  -4.795   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.509  -2.168   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   12                                                       
CONECT   23   10   24   25   28                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28    2                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
Caratavinkovate	Generator

Chemical Formula

C₂₄H₂₈O₅

Average Mass

396.4830 Da

Monoisotopic Mass

396.19367 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C1=C\CCC(=C)CCC(C)(C(CC1)OC1=CC=C2C=CC(=O)OC2=C1)C(O)=O

InChI Identifier

InChI=1S/C24H28O5/c1-16-5-4-6-17(2)13-14-24(3,23(26)27)21(11-7-16)28-19-10-8-18-9-12-22(25)29-20(18)15-19/h5,8-10,12,15,21H,2,4,6-7,11,13-14H2,1,3H3,(H,26,27)/b16-5-

InChI Key

WNKJSJGQYFLQJT-BNCCVWRVSA-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
Ferula karatavica	LOTUS Database	35616633
Ferula kokanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Humulane sesquiterpenoid
Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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

Not Available

Chemspider ID

4938857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6433797

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ahmad A, Ghufran R: Microbial granules on reactors performance during organic butyrate digestion: clean production. Crit Rev Biotechnol. 2022 Sep 21:1-21. doi: 10.1080/07388551.2022.2103641. [PubMed:36130802 ]
Trimble JS, Crawshaw R, Hardy FJ, Levy CW, Brown MJB, Fuerst DE, Heyes DJ, Obexer R, Green AP: A Designed Photoenzyme for Enantioselective [2+2]-Cycloadditions. Nature. 2022 Sep 21. pii: 10.1038/s41586-022-05335-3. doi: 10.1038/s41586-022-05335-3. [PubMed:36130727 ]
Balci E, Rosales E, Pazos M, Sofuoglu A, Angeles Sanroman M: Continuous treatment of diethyl hexyl and dibutyl phthalates by fixed-bed reactor: comparison of two esterase bionanocomposites. Bioresour Technol. 2022 Sep 18:127990. doi: 10.1016/j.biortech.2022.127990. [PubMed:36130686 ]
Fang C, Wu S, Niu C, Hou Q, An X, Wei X, Zhao L, Jiang Y, Liu X, Wan X: Triphasic regulation of ZmMs13 encoding an ABCG transporter is sequentially required for callose dissolution, pollen exine and anther cuticle formation in maize. J Adv Res. 2022 Sep 18. pii: S2090-1232(22)00208-9. doi: 10.1016/j.jare.2022.09.006. [PubMed:36130683 ]
Santos Correa KC, Moreira AC, Abd El-Raheem Ibrahim AG, Ramos de Jesus HC, Micocci KC, Crizostomo Kock FV, Bueno OC, Venancio T, Henrique-Silva F, Souza DHF: Identification and characterization of a recombinant cysteine peptidase (AsCathL) from leaf-cutting ant Atta sexdens Linnaeus, 1758 (Hymenoptera, Formicidae). Protein Expr Purif. 2022 Sep 18;201:106174. doi: 10.1016/j.pep.2022.106174. [PubMed:36130682 ]
LOTUS database [Link]

Showing NP-Card for (5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid (NP0327769)

MOL for NP0327769 ((5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid)

3D MOL for NP0327769 ((5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid)

3D SDF for NP0327769 ((5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid)

3D-SDF for NP0327769 ((5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid)

PDB for NP0327769 ((5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid)

3D PDB for NP0327769 ((5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid)

SMILES for NP0327769 ((5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid)

INCHI for NP0327769 ((5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid)

Structure for NP0327769 ((5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid)

3D Structure for NP0327769 ((5z)-1,5-dimethyl-9-methylidene-2-[(2-oxochromen-7-yl)oxy]cycloundec-5-ene-1-carboxylic acid)