NP-MRD: Showing NP-Card for ferilin (NP0164807)

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Record Information

Version

2.0

Created at

2022-09-02 23:45:25 UTC

Updated at

2022-09-02 23:45:26 UTC

NP-MRD ID

NP0164807

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ferilin

Description

Ferilin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). ferilin is found in Ferula iliensis. ferilin was first documented in 2010 (PMID: 20961138). Based on a literature review very few articles have been published on Ferilin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201452D          

 28 31  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
    0.7273    1.4532   -2.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282    1.4545   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    2.4355   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    1.7695   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    0.8759   -0.0985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9924    0.3427    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    0.9764   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    0.6229    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -1.1555    0.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3544   -1.5170    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -1.8964    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -1.1125    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.1891   -0.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6264   -0.9980   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725    0.5606   -0.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9107   -0.3116    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    0.5056    0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -0.0169    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -1.3850    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -1.8676    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -1.0305    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -1.4887    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853   -0.6000    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.7539    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9142    1.5876    0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249    1.1609    0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    0.3526    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112    0.8506    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.7690   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    2.1312   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    3.1887   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    2.9872   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411    1.2850   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    2.5865   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    1.5486    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    2.0549   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063    0.8072   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0606    0.4991   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    0.8836    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -0.2627    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    1.5248    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -1.3701   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088   -2.3781    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -2.1235    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -2.9043    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -1.8389    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -0.5902    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -2.0759   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -1.0657   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -0.6080   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    1.2220    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.7678    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -1.0895   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -2.0029    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -2.9363    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675   -2.5666    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1881   -0.9620    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966    1.9208    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 15  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  1  0
 28 18  1  0
 27 21  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  6
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  1
 16 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 28 58  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
M  END


  Mrv1652309032201452D          

 28 31  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H](O)CC[C@]2(C)[C@@H](COC3=CC=C4C=CC(=O)OC4=C3)C(=C)CC[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20-,21+,24+/m0/s1

> <INCHI_KEY>
FCWYNTDTQPCVPG-IKQBDLNTSA-N

> <FORMULA>
C24H30O4

> <MOLECULAR_WEIGHT>
382.5

> <EXACT_MASS>
382.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.237961665386656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(1S,4aR,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.3350967926666675

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489413240225534

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350886011260935

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
109.59419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(1S,4aR,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.861  -6.067   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.851  -4.353   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  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₄

Average Mass

382.5000 Da

Monoisotopic Mass

382.21441 Da

IUPAC Name

7-{[(1S,4aR,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one

Traditional Name

7-{[(1S,4aR,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}chromen-2-one

CAS Registry Number

Not Available

SMILES

CC1(C)[C@H](O)CC[C@]2(C)[C@@H](COC3=CC=C4C=CC(=O)OC4=C3)C(=C)CC[C@@H]12

InChI Identifier

InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20-,21+,24+/m0/s1

InChI Key

FCWYNTDTQPCVPG-IKQBDLNTSA-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 iliensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Lactone
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

coumarins (CHEBI:70611 )

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	4.52	ALOGPS
logP	4.34	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	109.59 m³·mol⁻¹	ChemAxon
Polarizability	43.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

35518453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26087982

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iranshahi M, Masullo M, Asili A, Hamedzadeh A, Jahanbin B, Festa M, Capasso A, Piacente S: Sesquiterpene coumarins from Ferula gumosa. J Nat Prod. 2010 Nov 29;73(11):1958-62. doi: 10.1021/np100487j. Epub 2010 Oct 20. [PubMed:20961138 ]
LOTUS database [Link]

Showing NP-Card for ferilin (NP0164807)

MOL for NP0164807 (ferilin)

3D MOL for NP0164807 (ferilin)

3D SDF for NP0164807 (ferilin)

3D-SDF for NP0164807 (ferilin)

PDB for NP0164807 (ferilin)

3D PDB for NP0164807 (ferilin)

SMILES for NP0164807 (ferilin)

INCHI for NP0164807 (ferilin)

Structure for NP0164807 (ferilin)

3D Structure for NP0164807 (ferilin)