NP-MRD: Showing NP-Card for Albaspidin AP (NP0139047)

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Record Information

Version

2.0

Created at

2022-06-29 19:37:10 UTC

Updated at

2022-06-29 19:37:10 UTC

NP-MRD ID

NP0139047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Albaspidin AP

Description

ALBASPIDIN AP belongs to the class of organic compounds known as vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. Albaspidin AP is found in Dryopteris villarii. Based on a literature review very few articles have been published on ALBASPIDIN AP.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221372D          

 30 31  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  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 C   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.1434   -1.2375    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 O   0  0  0  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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    1.7561   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  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  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 17 29  1  0  0  0  0
  6 30  1  0  0  0  0
M  END

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
    5.1606    1.9398   -1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.0235   -2.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223    1.2544   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    2.1447   -2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.5250   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    0.8029    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    1.8208   -0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.1230    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817    0.4846    1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    0.2908    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    1.3278    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    2.5820    1.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    1.2487   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    1.7825    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    2.1768   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -0.0891   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655   -0.3428   -1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -1.2108   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -2.5449   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403   -2.8094   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -3.4991   -0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.0148    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -2.0758    0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -0.8208    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -1.5001    2.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -1.2473    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -1.0376    2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -2.7383    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -0.4989    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -0.7917   -0.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    2.4314   -2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878    2.7055   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    1.3640   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -0.0282   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    1.3215   -3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.5908   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    1.5419    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -0.0957    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    3.3158    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    1.4940    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495    2.8709    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    1.2500    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    2.0917   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    3.2283   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    1.8597   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -2.5952   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -2.2443   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -3.8793   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -2.4176    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -0.9409    3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.4133    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -1.5594    3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    0.0586    2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -3.1842    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513   -3.1401    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -2.9317    0.0685 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  2  0
 22 23  1  0
  8 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 29  5  1  0
 22 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END


  Mrv1652306292221372D          

 30 31  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  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 C   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.1434   -1.2375    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 O   0  0  0  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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    1.7561   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  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  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 17 29  1  0  0  0  0
  6 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C(O)C(C)(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O8/c1-7-12(24)14-16(26)11(18(28)22(5,6)20(14)30)8-10-15(25)13(9(2)23)19(29)21(3,4)17(10)27/h25-28H,7-8H2,1-6H3

> <INCHI_KEY>
KINDGCLGBSBXOD-UHFFFAOYSA-N

> <FORMULA>
C22H26O8

> <MOLECULAR_WEIGHT>
418.442

> <EXACT_MASS>
418.162767797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33283719598856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.8755068046666667

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.445663623774175

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.793163507644974

> <JCHEM_PKA_STRONGEST_BASIC>
-6.291685390850293

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
112.67329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.611  -0.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.057  -0.950   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -5.390   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.278  -0.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.724  -0.950   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.041  -1.673   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   12   13                                             
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14    8                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   27   28                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   18                                                            
CONECT   28   18                                                            
CONECT   29   17                                                            
CONECT   30    6                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₈

Average Mass

418.4420 Da

Monoisotopic Mass

418.16277 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C(O)C(C)(C)C1=O

InChI Identifier

InChI=1S/C22H26O8/c1-7-12(24)14-16(26)11(18(28)22(5,6)20(14)30)8-10-15(25)13(9(2)23)19(29)21(3,4)17(10)27/h25-28H,7-8H2,1-6H3

InChI Key

KINDGCLGBSBXOD-UHFFFAOYSA-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
Dryopteris villarii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Vinylogous acids

Sub Class

Not Available

Direct Parent

Vinylogous acids

Alternative Parents

Substituents

Vinylogous acid
Cyclic ketone
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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

57876287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25096734

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Albaspidin AP (NP0139047)

MOL for NP0139047 (Albaspidin AP)

3D MOL for NP0139047 (Albaspidin AP)

3D SDF for NP0139047 (Albaspidin AP)

3D-SDF for NP0139047 (Albaspidin AP)

PDB for NP0139047 (Albaspidin AP)

3D PDB for NP0139047 (Albaspidin AP)

SMILES for NP0139047 (Albaspidin AP)

INCHI for NP0139047 (Albaspidin AP)

Structure for NP0139047 (Albaspidin AP)

3D Structure for NP0139047 (Albaspidin AP)