NP-MRD: Showing NP-Card for alvaradoin K (NP0033014)

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Record Information

Version

2.0

Created at

2021-06-19 23:40:29 UTC

Updated at

2021-06-30 00:02:33 UTC

NP-MRD ID

NP0033014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alvaradoin K

Provided By

JEOL Database JEOL Logo

Description

Alvaradoin K is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. alvaradoin K is found in Alvaradoa haitiensis. alvaradoin K was first documented in 2007 (Phifer, S. S., et al.). Based on a literature review very few articles have been published on alvaradoin K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101403D          

 60 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202101403D          

 60 63  0  0  0  0            999 V2000
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    4.5099    1.9339   -2.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.2822   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -0.4344   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3419   -1.5549   -2.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9408   -0.7828   -2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    0.0794    5.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779   -0.6216    4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600    0.5630    3.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -3.0496    4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -2.5895    5.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -3.5146    3.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -2.2324    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    1.2927   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.5254    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    2.8028    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2245   -3.7731   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -5.5330    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4756   -2.2833    3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    0.3287    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    2.0120    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892    2.8829   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507    2.1417   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    1.3737   -3.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    0.1759   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -1.9087   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -1.6856   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    0.7104   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -1.2390   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0  0  0  0
 14 13  1  0  0  0  0
 24 25  1  0  0  0  0
 13 30  1  0  0  0  0
 27 28  1  0  0  0  0
 23 21  1  0  0  0  0
 20 18  1  0  0  0  0
 18 17  2  0  0  0  0
 23 30  2  0  0  0  0
 20 14  2  0  0  0  0
 30 29  1  0  0  0  0
 29 27  2  0  0  0  0
 16 15  2  0  0  0  0
  8 33  1  0  0  0  0
 33 31  1  0  0  0  0
 31 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 27 26  1  0  0  0  0
 13 46  1  6  0  0  0
 15 14  1  0  0  0  0
 26 24  2  0  0  0  0
  5  4  1  0  0  0  0
 24 23  1  0  0  0  0
  4  2  2  3  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
  5  6  2  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 34 60  1  0  0  0  0
 17 49  1  0  0  0  0
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 15 47  1  0  0  0  0
 29 56  1  0  0  0  0
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 19 50  1  0  0  0  0
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 28 55  1  0  0  0  0
 12 45  1  6  0  0  0
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  8 42  1  6  0  0  0
  9 43  1  1  0  0  0
 31 57  1  1  0  0  0
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 33 59  1  6  0  0  0
  4 41  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(C([H])=C(C([H])=C1O[H])C([H])([H])[H])[C@]2([H])[C@]1([H])O[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-22(31)21(30)23(34-25(24)32)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21-,22-,23+,24-,25-/m1/s1

> <INCHI_KEY>
XSVRTNDEOWGZRL-SQESJSQNSA-N

> <FORMULA>
C25H26O9

> <MOLECULAR_WEIGHT>
470.474

> <EXACT_MASS>
470.157682417

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.286221202281084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl 3-methylbut-2-enoate

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
4.022619899666665

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.094230439113284

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.443434970646607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6307896222864917

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
120.84049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
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   -1.7290    1.1751    0.2582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3503    2.2841   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    0.2197    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -0.3545   -1.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8822   -1.2885   -0.8861 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6767   -2.4191    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -3.6159   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -4.6131    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -4.4295    1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0588   -3.1622    3.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -2.2671    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -1.0850    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -0.8344    3.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.2724    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.6184    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.8444    2.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    1.3253    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239    1.1485   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    1.9339   -2.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.2822   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -0.4344   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -1.0535   -1.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3419   -1.5549   -2.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9408   -0.7828   -2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    0.0794    5.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779   -0.6216    4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600    0.5630    3.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -3.0496    4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -2.5895    5.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -3.5146    3.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -2.2324    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    1.2927   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.5254    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    2.8028    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    0.4608   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -1.7476   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -3.7731   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -5.5330    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -5.2012    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -2.2833    3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    0.3287    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    2.0120    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892    2.8829   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507    2.1417   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    1.3737   -3.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    0.1759   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -1.9087   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -1.6856   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    0.7104   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -1.2390   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0
 14 13  1  0
 24 25  1  0
 13 30  1  0
 27 28  1  0
 23 21  1  0
 20 18  1  0
 18 17  2  0
 23 30  2  0
 20 14  2  0
 30 29  1  0
 29 27  2  0
 16 15  2  0
  8 33  1  0
 33 31  1  0
 31 12  1  0
 12 11  1  0
 11  9  1  0
  9  8  1  0
  9 10  1  0
 31 32  1  0
 33 34  1  0
 27 26  1  0
 13 46  1  6
 15 14  1  0
 26 24  2  0
  5  4  1  0
 24 23  1  0
  4  2  2  3
 17 16  1  0
  2  1  1  0
 18 19  1  0
  5  6  2  0
 20 21  1  0
  2  3  1  0
  7  5  1  0
  8  7  1  0
 12 13  1  0
 34 60  1  0
 17 49  1  0
 16 48  1  0
 15 47  1  0
 29 56  1  0
 26 52  1  0
 19 50  1  0
 25 51  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 12 45  1  6
 10 44  1  0
  8 42  1  6
  9 43  1  1
 31 57  1  1
 32 58  1  0
 33 59  1  6
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.959  -0.281   4.201  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.143  -1.415   3.643  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.308  -2.716   4.385  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.322  -1.343   2.577  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.014  -0.126   1.792  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.178   1.028   2.141  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.487  -0.526   0.606  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.038   0.548  -0.262  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.729   1.175   0.258  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.350   2.284  -0.540  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.669   0.220   0.281  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.368  -0.355  -1.007  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.882  -1.289  -0.886  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.677  -2.419   0.111  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.056  -3.616  -0.285  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.229  -4.613   0.650  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.102  -4.430   1.990  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.746  -3.262   2.390  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.059  -3.162   3.719  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.055  -2.267   1.454  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.852  -1.085   1.850  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.046  -0.834   3.039  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.499  -0.272   0.795  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.531   0.618   1.113  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.954   0.844   2.396  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.187   1.325   0.109  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.824   1.149  -1.231  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.510   1.934  -2.310  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.768   0.282  -1.546  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.097  -0.434  -0.539  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.606  -1.054  -1.589  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.342  -1.555  -2.903  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.784  -0.070  -1.642  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.941  -0.783  -2.118  0.00  0.00           O+0
HETATM   35  H   UNK     0      -5.515   0.079   5.134  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.978  -0.622   4.417  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.060   0.563   3.516  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.349  -3.050   4.341  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.026  -2.590   5.436  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.685  -3.515   3.969  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.793  -2.232   2.244  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.838   1.293  -0.357  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.857   1.525   1.286  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.740   2.803   0.015  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.091   0.461  -1.690  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.090  -1.748  -1.863  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.225  -3.773  -1.326  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.716  -5.533   0.334  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.123  -5.201   2.722  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.476  -2.283   3.862  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.372   0.329   2.997  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.986   2.012   0.379  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.989   2.883  -2.471  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.551   2.142  -2.041  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.524   1.374  -3.251  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.455   0.176  -2.584  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.907  -1.909  -0.976  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.221  -1.686  -3.316  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.581   0.710  -2.384  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.327  -1.239  -1.346  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8   33    9    7   42                                             
CONECT    9   11    8   10   43                                             
CONECT   10    9   44                                                       
CONECT   11   12    9                                                       
CONECT   12   31   11   13   45                                             
CONECT   13   14   30   46   12                                             
CONECT   14   13   20   15                                                  
CONECT   15   16   14   47                                                  
CONECT   16   15   17   48                                                  
CONECT   17   18   16   49                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18   50                                                       
CONECT   20   18   14   21                                                  
CONECT   21   22   23   20                                                  
CONECT   22   21                                                            
CONECT   23   21   30   24                                                  
CONECT   24   25   26   23                                                  
CONECT   25   24   51                                                       
CONECT   26   27   24   52                                                  
CONECT   27   28   29   26                                                  
CONECT   28   27   53   54   55                                             
CONECT   29   30   27   56                                                  
CONECT   30   13   23   29                                                  
CONECT   31   33   12   32   57                                             
CONECT   32   31   58                                                       
CONECT   33    8   31   34   59                                             
CONECT   34   33   60                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   28                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

RDKit          3D

60 63  0  0  0  0  0  0  0  0999 V2000
   -5.9590   -0.2808    4.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428   -1.4148    3.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075   -2.7157    4.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -1.3434    2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -0.1263    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    1.0279    2.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -0.5257    0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    0.5477   -0.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7290    1.1751    0.2582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3503    2.2841   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    0.2197    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -0.3545   -1.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8822   -1.2885   -0.8861 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6767   -2.4191    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0548   -2.2671    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0461   -0.8344    3.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.2724    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.6184    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.8444    2.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    1.3253    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239    1.1485   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    1.9339   -2.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.2822   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -0.4344   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -1.0535   -1.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3419   -1.5549   -2.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.0702   -1.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9408   -0.7828   -2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    0.0794    5.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779   -0.6216    4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600    0.5630    3.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -3.0496    4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -2.5895    5.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -3.5146    3.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -2.2324    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    1.2927   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.5254    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    2.8028    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    0.4608   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -1.7476   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -3.7731   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -5.5330    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -5.2012    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -2.2833    3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    0.3287    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    2.0120    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892    2.8829   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507    2.1417   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    1.3737   -3.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    0.1759   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -1.9087   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -1.6856   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    0.7104   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -1.2390   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0
 14 13  1  0
 24 25  1  0
 13 30  1  0
 27 28  1  0
 23 21  1  0
 20 18  1  0
 18 17  2  0
 23 30  2  0
 20 14  2  0
 30 29  1  0
 29 27  2  0
 16 15  2  0
  8 33  1  0
 33 31  1  0
 31 12  1  0
 12 11  1  0
 11  9  1  0
  9  8  1  0
  9 10  1  0
 31 32  1  0
 33 34  1  0
 27 26  1  0
 13 46  1  6
 15 14  1  0
 26 24  2  0
  5  4  1  0
 24 23  1  0
  4  2  2  3
 17 16  1  0
  2  1  1  0
 18 19  1  0
  5  6  2  0
 20 21  1  0
  2  3  1  0
  7  5  1  0
  8  7  1  0
 12 13  1  0
 34 60  1  0
 17 49  1  0
 16 48  1  0
 15 47  1  0
 29 56  1  0
 26 52  1  0
 19 50  1  0
 25 51  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 12 45  1  6
 10 44  1  0
  8 42  1  6
  9 43  1  1
 31 57  1  1
 32 58  1  0
 33 59  1  6
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
M  END

View in JSmol

Synonyms

Value	Source
(10R)-C-(2-O-Senecioyl)-beta-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one	ChEBI
(10R)-C-(2-O-Senecioyl)-b-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one	Generator
(10R)-C-(2-O-Senecioyl)-β-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one	Generator

Chemical Formula

C₂₅H₂₆O₉

Average Mass

470.4740 Da

Monoisotopic Mass

470.15768 Da

IUPAC Name

(2R,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl 3-methylbut-2-enoate

Traditional Name

(2R,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl 3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(C([H])=C(C([H])=C1O[H])C([H])([H])[H])[C@]2([H])[C@]1([H])O[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-22(31)21(30)23(34-25(24)32)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21-,22-,23+,24-,25-/m1/s1

InChI Key

XSVRTNDEOWGZRL-SQESJSQNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alvaradoa haitiensis	JEOL database	Phifer, S. S., et al, J. Nat. Prod. 70, 954 (2007)

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	1.73	ALOGPS
logP	4.02	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.84 m³·mol⁻¹	ChemAxon
Polarizability	47.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038424

Chemspider ID

20567912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65396

Good Scents ID

Not Available

References

General References

Phifer, S. S., et al. (2007). Phifer, S. S., et al, J. Nat. Prod. 70, 954 (2007). J. Nat. Prod..

Showing NP-Card for alvaradoin K (NP0033014)

MOL for NP0033014 (alvaradoin K)

3D MOL for NP0033014 (alvaradoin K)

3D SDF for NP0033014 (alvaradoin K)

3D-SDF for NP0033014 (alvaradoin K)

PDB for NP0033014 (alvaradoin K)

3D PDB for NP0033014 (alvaradoin K)

SMILES for NP0033014 (alvaradoin K)

INCHI for NP0033014 (alvaradoin K)

Structure for NP0033014 (alvaradoin K)

3D Structure for NP0033014 (alvaradoin K)