NP-MRD: Showing NP-Card for Albatrelactone Methyl Ester (NP0044675)

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Record Information

Version

2.0

Created at

2022-02-24 21:11:46 UTC

Updated at

2022-02-24 21:11:47 UTC

NP-MRD ID

NP0044675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Albatrelactone Methyl Ester

Description

Albatrelactone Methyl Ester was first documented in 2021 (PMID: 34100599).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222112D          

 31 32  0  0  0  0            999 V2000
    0.6078   13.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   13.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   12.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   11.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   12.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   13.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   10.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    4.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    5.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920    4.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125    4.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987    3.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    4.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   10.5402    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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 11 30  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
   -9.3185    0.6271   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0220    0.0814   -0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700    0.4387    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3579    1.3145    0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545   -0.1718    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209   -1.1383   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3730   -1.6001   -1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.7004   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -1.3071    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -1.8931    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -0.3429    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    0.1096    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    1.0283    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    0.8339    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -0.3827    2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    1.8385    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    1.4341    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.2713    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -0.0120   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    0.0133   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -0.3126   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288   -0.3912   -2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904   -0.1239   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -1.2091   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    1.2485   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445   -0.2766   -1.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -0.5380   -2.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.3598   -2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.4783   -2.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969    0.2214    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502    1.2010    1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0705   -0.1140   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2491    1.5074   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6928    1.0212    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6648   -0.7570   -2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2967   -2.0328   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9148   -2.3944   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -2.4651   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -2.6093   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    0.4471    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -0.8697    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    1.9327    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -0.3555    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.5451    3.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -1.3030    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    2.7875    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    2.1992    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    1.1853   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.3070   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -0.6590    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    0.4167    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3376    0.2420    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040   -0.6474   -3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -1.8523   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545   -1.8826   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517   -0.7436    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4243    1.8669   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.7859   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    1.2230    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5242    0.3175   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674    1.5677    2.5879 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 27  1  0
 27 28  1  0
 28 29  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 11 30  2  0
 30 31  1  0
 30  5  1  0
 28 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 31 61  1  0
M  END


  Mrv1652302242222112D          

 31 32  0  0  0  0            999 V2000
    0.6078   13.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   13.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   12.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   11.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   12.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   13.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   10.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    4.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    5.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920    4.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125    4.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987    3.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    4.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   10.5402    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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 11 30  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C)C=C(O)C(C\C=C(/C)CCCC2=C\C(OC2=O)=C/C(C)(C)O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-14(7-6-8-16-12-17(31-22(16)27)13-24(3,4)29)9-10-18-19(25)11-15(2)20(21(18)26)23(28)30-5/h9,11-13,25-26,29H,6-8,10H2,1-5H3/b14-9+,17-13+

> <INCHI_KEY>
LGMYKTHBAQWEFG-IZLFASKTSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.497

> <EXACT_MASS>
430.199153306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.182250248525804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2,4-dihydroxy-3-[(2E)-6-[(5E)-5-(2-hydroxy-2-methylpropylidene)-2-oxo-2,5-dihydrofuran-3-yl]-3-methylhex-2-en-1-yl]-6-methylbenzoate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
5.197810718666666

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.385395794605346

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.520953624219029

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8420943264703613

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
121.00029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,4-dihydroxy-3-[(2E)-6-[(5E)-5-(2-hydroxy-2-methylpropylidene)-2-oxofuran-3-yl]-3-methylhex-2-en-1-yl]-6-methylbenzoate

> <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       1.134  25.065   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.468  24.295   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.468  22.755   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.134  21.985   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.802  21.985   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136  22.755   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.136  24.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.469  21.985   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.469  20.445   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.803  19.675   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.136  19.675   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.136  18.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.469  17.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.469  15.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.136  15.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.803  15.055   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.803  13.515   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.137  12.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.137  11.205   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.382  10.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.907   8.835   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.367   8.835   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.891  10.300   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.426  10.776   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.812   7.589   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.343   7.750   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.875   7.911   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.504   6.219   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.182   9.282   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.802  20.445   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.468  19.675   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   30                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   11    5   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₇

Average Mass

430.4970 Da

Monoisotopic Mass

430.19915 Da

IUPAC Name

methyl 2,4-dihydroxy-3-[(2E)-6-[(5E)-5-(2-hydroxy-2-methylpropylidene)-2-oxo-2,5-dihydrofuran-3-yl]-3-methylhex-2-en-1-yl]-6-methylbenzoate

Traditional Name

methyl 2,4-dihydroxy-3-[(2E)-6-[(5E)-5-(2-hydroxy-2-methylpropylidene)-2-oxofuran-3-yl]-3-methylhex-2-en-1-yl]-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C=C(O)C(C\C=C(/C)CCCC2=C\C(OC2=O)=C/C(C)(C)O)=C1O

InChI Identifier

InChI=1S/C24H30O7/c1-14(7-6-8-16-12-17(31-22(16)27)13-24(3,4)29)9-10-18-19(25)11-15(2)20(21(18)26)23(28)30-5/h9,11-13,25-26,29H,6-8,10H2,1-5H3/b14-9+,17-13+

InChI Key

LGMYKTHBAQWEFG-IZLFASKTSA-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

Not Available

Species

Species of Origin

Species Name	Source	Reference
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	4.09	ALOGPS
logP	5.2	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	121 m³·mol⁻¹	ChemAxon
Polarizability	46.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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 ]

Showing NP-Card for Albatrelactone Methyl Ester (NP0044675)

MOL for NP0044675 (Albatrelactone Methyl Ester)

3D MOL for NP0044675 (Albatrelactone Methyl Ester)

3D SDF for NP0044675 (Albatrelactone Methyl Ester)

3D-SDF for NP0044675 (Albatrelactone Methyl Ester)

PDB for NP0044675 (Albatrelactone Methyl Ester)

3D PDB for NP0044675 (Albatrelactone Methyl Ester)

SMILES for NP0044675 (Albatrelactone Methyl Ester)

INCHI for NP0044675 (Albatrelactone Methyl Ester)

Structure for NP0044675 (Albatrelactone Methyl Ester)

3D Structure for NP0044675 (Albatrelactone Methyl Ester)