NP-MRD: Showing NP-Card for polyanthin (NP0200508)

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Record Information

Version

2.0

Created at

2022-09-04 19:22:04 UTC

Updated at

2022-09-04 19:22:04 UTC

NP-MRD ID

NP0200508

Secondary Accession Numbers

None

Natural Product Identification

Common Name

polyanthin

Description

Polyanthin 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). polyanthin is found in Dolichorrhiza persica, Ferula assa-foetida, Ferula kokanica, Ferula linkii, Ferula loscosii and Ferula sinaica. polyanthin was first documented in 2001 (PMID: 11738424). Based on a literature review very few articles have been published on Polyanthin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221222D          

 31 34  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  2  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
   -3.5724   -0.4125    0.0000 C   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
   -2.8579    0.0000    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  2  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  2  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  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 31  1  0  0  0  0
M  END

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.8328   -3.4660    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -2.2537    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -1.9220    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -0.6369    2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    0.0101    0.8217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7758    0.5372    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.4621    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    1.5778    1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    1.3142   -0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3666    1.6374   -0.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913    2.9480   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528    3.1829   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008    3.9150   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.6666   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    0.1924   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -0.7355   -0.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6897   -1.9831   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -1.1176   -0.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1516   -1.6792   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838   -2.0187   -1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -1.2658   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -1.9752   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -1.3075   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898    0.0560   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    0.7088    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    2.0760    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    2.7338    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194    3.9949    0.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.0582   -0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    0.7722   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    0.0905   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -3.8143   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -4.2369    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -1.9816    2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.7826    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.0594    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.7973    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    0.9576    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -0.5220    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -1.4443    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440   -0.1094    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    2.1426    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    2.2298    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.0884    2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    2.2798   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4549    3.3564   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    2.2992   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5257    4.0778   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -0.1758   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    1.4193   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    1.0729   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -0.3057   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -2.8400   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.8517   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -2.3123   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -0.3509    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -2.6065   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -0.9974   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136   -3.0465   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614   -1.8873   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    0.1254    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0245    2.6187    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    0.6864   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  2  0
 11 10  1  0
 10  9  1  0
  9 14  1  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
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 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
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 29 30  1  0
 30 31  2  0
 18  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 16  1  0
 31 21  1  0
 30 24  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
  9 45  1  1
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  1
 19 57  1  0
 19 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 26 62  1  0
 31 63  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  1
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
M  END


  Mrv1652309042221222D          

 31 34  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  2  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
   -3.5724   -0.4125    0.0000 C   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
   -2.8579    0.0000    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  2  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 C   0  0  2  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  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200508

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](COC3=CC=C4C=CC(=O)OC4=C3)C(=C)CC[C@@H]2C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22-,23-,26+/m1/s1

> <INCHI_KEY>
MNGYOFNIAOWXIT-DNRBGDKYSA-N

> <FORMULA>
C26H32O5

> <MOLECULAR_WEIGHT>
424.537

> <EXACT_MASS>
424.22497413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.58591007250417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4aR,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate

> <JCHEM_LOGP>
4.7762222030000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.846121338283262

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
118.7457

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-{[(2-oxochromen-7-yl)oxy]methyl}-hexahydro-2H-naphthalen-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    5   17   18                                             
CONECT   17   16                                                            
CONECT   18   16    2   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₅

Average Mass

424.5370 Da

Monoisotopic Mass

424.22497 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](COC3=CC=C4C=CC(=O)OC4=C3)C(=C)CC[C@@H]2C1(C)C

InChI Identifier

InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22-,23-,26+/m1/s1

InChI Key

MNGYOFNIAOWXIT-DNRBGDKYSA-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
Dolichorrhiza persica	LOTUS Database	35616633
Ferula assa-foetida	LOTUS Database	35616633
Ferula kokanica	LOTUS Database	35616633
Ferula linkii	LOTUS Database	35616633
Ferula loscosii	LOTUS Database	35616633
Ferula sinaica	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
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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

C00037663

Chemspider ID

1392347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1765141

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abd El-Razek MH, Ohta S, Ahmed AA, Hirata T: Sesquiterpene coumarins from the roots of Ferula assa-foetida. Phytochemistry. 2001 Dec;58(8):1289-95. doi: 10.1016/s0031-9422(01)00324-7. [PubMed:11738424 ]
LOTUS database [Link]

Showing NP-Card for polyanthin (NP0200508)

MOL for NP0200508 (polyanthin)

3D MOL for NP0200508 (polyanthin)

3D SDF for NP0200508 (polyanthin)

3D-SDF for NP0200508 (polyanthin)

PDB for NP0200508 (polyanthin)

3D PDB for NP0200508 (polyanthin)

SMILES for NP0200508 (polyanthin)

INCHI for NP0200508 (polyanthin)

Structure for NP0200508 (polyanthin)

3D Structure for NP0200508 (polyanthin)