NP-MRD: Showing NP-Card for Ferutidin (NP0075347)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 20:38:06 UTC

Updated at

2022-04-28 20:38:06 UTC

NP-MRD ID

NP0075347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ferutidin

Description

Fertidin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Ferutidin is found in Ferula communis, Ferula elaeochytris, Ferula jaeschkeana, Ferula kuhistanica , Ferula kumistanica, Ferula linkii, Ferula sinaica and Ferula tenuisecta. Ferutidin was first documented in 2011 (PMID: 21441864). Based on a literature review very few articles have been published on Fertidin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222382D          

 27 29  0  0  1  0            999 V2000
    4.1569    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7076    0.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7076    1.4430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3526    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.3631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3157   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -1.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -3.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -4.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -5.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.0305    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  1  1  0  0  0
  6  7  1  0  0  0  0
  1  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
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  1  0  0  0
  6 15  1  1  0  0  0
  4 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
    6.7751    1.2817    2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    2.3812    2.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    2.2991    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323    1.1062    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.9904    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    2.0834    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    1.9344   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    2.8634   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    0.7058   -0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    0.4302   -1.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230    0.2259   -2.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -1.0894   -2.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -1.0868   -3.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -2.2725   -2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -2.6643   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.5312   -1.3145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3610   -0.8529   -2.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -2.2318   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -1.6093    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.2322    0.6119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5130    0.4555    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.3756    1.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8353    0.4704    2.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -0.4585    2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -0.6666   -0.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5874    3.2717    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    3.3992    1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7461    1.6597    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    0.4673    2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.9102    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022    0.2461    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.0489    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    1.3764   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    0.4369   -3.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    1.0018   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -0.9206   -2.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -1.9972   -4.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -0.1546   -4.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -3.1193   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -3.5043   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -3.1267   -2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -1.2313   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -1.1109   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    0.2260   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621   -2.0326   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -3.3204   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987   -1.4854    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -2.2086    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    0.1308    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    1.4127    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    1.2365    3.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -0.5314    3.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    0.8314    2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -0.7900    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -1.3166    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.1953    3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -1.3866   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    4.1467    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    4.3314    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 26  1  0
 26 27  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  1  0
 27  3  1  0
 25 10  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 26 58  1  0
 27 59  1  0
 10 33  1  6
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  1
M  END


  Mrv1652304282222382D          

 27 29  0  0  1  0            999 V2000
    4.1569    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7076    0.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7076    1.4430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3526    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.3631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3157   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -1.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -3.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -4.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -5.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.0305    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  1  1  0  0  0
  6  7  1  0  0  0  0
  1  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
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  1  0  0  0
  6 15  1  1  0  0  0
  4 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075347

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C(=O)O[C@H]1CC(C)=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-15(2)23(25)13-12-22(4)11-10-16(3)14-19(20(22)23)27-21(24)17-6-8-18(26-5)9-7-17/h6-10,15,19-20,25H,11-14H2,1-5H3/t19-,20+,22-,23+/m0/s1

> <INCHI_KEY>
PLWGJLHNBNMJOH-PABCKOPISA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.022399386229424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-methoxybenzoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.700122220666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.269328873760315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1183955506172376

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
107.05889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.760   3.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.428   1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.760   0.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   0.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.054   1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.054   2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   3.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.169   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.684   1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.456  -0.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.986   0.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.792  -1.868   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.894  -0.832   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.779   4.209   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.916  -1.308   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.044  -2.355   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.516  -1.902   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.702  -3.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.831  -4.904   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.488  -6.406   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.016  -6.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.887  -5.812   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.230  -4.311   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.674  -8.361   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.803  -9.408   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.968   1.924   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8   15                                             
CONECT    7    6    1                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   14                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10                                                            
CONECT   15    6                                                            
CONECT   16    4   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27    2                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₄

Average Mass

372.5050 Da

Monoisotopic Mass

372.23006 Da

IUPAC Name

(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-methoxybenzoate

Traditional Name

(3R,3aS,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(=O)O[C@H]1CC(C)=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12

InChI Identifier

InChI=1S/C23H32O4/c1-15(2)23(25)13-12-22(4)11-10-16(3)14-19(20(22)23)27-21(24)17-6-8-18(26-5)9-7-17/h6-10,15,19-20,25H,11-14H2,1-5H3/t19-,20+,22-,23+/m0/s1

InChI Key

PLWGJLHNBNMJOH-PABCKOPISA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 communis	LOTUS Database	35616633
Ferula elaeochytris	LOTUS Database	35616633
Ferula jaeschkeana	LOTUS Database	35616633
Ferula kuhistanica	Plant	KNApSAcK
Ferula kumistanica	Plant	KNApSAcK
Ferula linkii	LOTUS Database	35616633
Ferula sinaica	LOTUS Database	35616633
Ferula tenuisecta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Daucane sesquiterpenoid
Sesquiterpenoid
P-methoxybenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.73	ALOGPS
logP	4.7	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-3.1	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	5	ChemAxon
Refractivity	107.06 m³·mol⁻¹	ChemAxon
Polarizability	42.02 Å³	ChemAxon
Number of Rings	3	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

8348067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10172562

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mamoci E, Cavoski I, Simeone V, Mondelli D, Al-Bitar L, Caboni P: Chemical composition and in vitro activity of plant extracts from Ferula communis and Dittrichia viscosa against postharvest fungi. Molecules. 2011 Mar 22;16(3):2609-25. doi: 10.3390/molecules16032609. [PubMed:21441864 ]

Showing NP-Card for Ferutidin (NP0075347)

MOL for NP0075347 (Ferutidin)

3D MOL for NP0075347 (Ferutidin)

3D SDF for NP0075347 (Ferutidin)

3D-SDF for NP0075347 (Ferutidin)

PDB for NP0075347 (Ferutidin)

3D PDB for NP0075347 (Ferutidin)

SMILES for NP0075347 (Ferutidin)

INCHI for NP0075347 (Ferutidin)

Structure for NP0075347 (Ferutidin)

3D Structure for NP0075347 (Ferutidin)