NP-MRD: Showing NP-Card for Scutigeric Acid (NP0044676)

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Record Information

Version

2.0

Created at

2022-02-24 21:11:49 UTC

Updated at

2026-02-14 08:01:56 UTC

NP-MRD ID

NP0044676

Natural Product DOI

https://doi.org/10.57994/6818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scutigeric Acid

Description

Scutigeric Acid was first documented in 2021 (PMID: 34100599).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222112D          

 29 29  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    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
    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 O   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
    0.7145   -1.2375    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    0.8250    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    0.8250    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 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
 17 19  1  0  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 63 63  0  0  0  0  0  0  0  0999 V2000
   -2.5378    2.9174   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    1.5581   -0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.8752   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524    0.9209   -1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010    1.6227   -2.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653    0.2204   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938    0.3142   -2.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542   -0.4977   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074   -1.2031   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7873   -1.8583    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4818   -1.2138   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061   -0.5128    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -1.3099    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    0.1703    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    0.1279    1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -0.8856    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -0.7190    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    0.6301    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -1.8727    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -1.7959   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -0.7088   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.9210   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -2.2963   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    0.2423   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701    0.2535    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    1.4329    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    1.2706    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8533   -0.0887    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    2.4425    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    3.2083   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    3.6063   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    3.1825    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    2.1128   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6605   -0.0746   -2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0887   -1.9860   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -1.4144    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666   -0.9056    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173   -2.3685    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    1.1734    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    0.0489    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -1.9065    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.5704    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.2687    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    1.1066    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -2.0660    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -2.7997    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -1.8564   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -2.7584   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    0.3295   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -2.8251    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -2.8290   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -2.2742   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    1.1983   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.2505   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    0.3464    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -0.6903    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    2.4089    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5945   -0.6264    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468   -0.7131   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9516   -0.0492    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    3.3462   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5673    2.6179    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865    2.2523   -0.4777 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 14  3  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  7 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
M  END


  Mrv1652302242222112D          

 29 29  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    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
    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 O   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
    0.7145   -1.2375    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    0.8250    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    0.8250    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 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
 17 19  1  0  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(O)=C(C(O)=O)C(C)=C1C\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-19-18(5)20(24(27)28)21(25)22(26)23(19)29-6/h9,11,13,25-26H,7-8,10,12,14H2,1-6H3,(H,27,28)/b16-11+,17-13+

> <INCHI_KEY>
QMJDNXAGYSATCV-IUBLYSDUSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.20955722944809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
7.0774437536666674

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.265810214592202

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7106864886851936

> <JCHEM_PKA_STRONGEST_BASIC>
-4.932831660413271

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
120.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   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  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₅

Average Mass

402.5310 Da

Monoisotopic Mass

402.24062 Da

IUPAC Name

2,3-dihydroxy-4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid

Traditional Name

2,3-dihydroxy-4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(O)=C(C(O)=O)C(C)=C1C\C=C(/C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C24H34O5/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-19-18(5)20(24(27)28)21(25)22(26)23(19)29-6/h9,11,13,25-26H,7-8,10,12,14H2,1-6H3,(H,27,28)/b16-11+,17-13+

InChI Key

QMJDNXAGYSATCV-IUBLYSDUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Albatrellus yasudae		Not Available
Albatrellus yasudae	Linington's dataset npmrd_submissions_20220207	34100599

Chemical Taxonomy

Classification

Not classified

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	5.23	ALOGPS
logP	7.08	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.71	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	120.63 m³·mol⁻¹	ChemAxon
Polarizability	46.21 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Masuda Y, Fujihara K, Hayashi S, Sasaki H, Kino Y, Kamauchi H, Noji M, Satoh JI, Takanami T, Kinoshita K, Koyama K: Inhibition of BACE1 and Amyloid-beta Aggregation by Meroterpenoids from the Mushroom Albatrellus yasudae. J Nat Prod. 2021 Jun 25;84(6):1748-1754. doi: 10.1021/acs.jnatprod.0c01329. Epub 2021 Jun 8. [PubMed:34100599 ]
DOI: 10.1021/acs.jnatprod.0c01329
PMID: 34100599

Showing NP-Card for Scutigeric Acid (NP0044676)

MOL for NP0044676 (Scutigeric Acid)

3D MOL for NP0044676 (Scutigeric Acid)

3D SDF for NP0044676 (Scutigeric Acid)

3D-SDF for NP0044676 (Scutigeric Acid)

PDB for NP0044676 (Scutigeric Acid)

3D PDB for NP0044676 (Scutigeric Acid)

SMILES for NP0044676 (Scutigeric Acid)

INCHI for NP0044676 (Scutigeric Acid)

Structure for NP0044676 (Scutigeric Acid)

3D Structure for NP0044676 (Scutigeric Acid)