NP-MRD: Showing NP-Card for Monodictyochromone B (NP0008068)

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Record Information

Version

2.0

Created at

2020-12-09 05:41:39 UTC

Updated at

2021-07-15 16:59:20 UTC

NP-MRD ID

NP0008068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Monodictyochromone B

Provided By

NPAtlas

Description

Monodictyochromone B belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Monodictyochromone B 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. Monodictyochromone B is found in Monodictys putredinis. Based on a literature review very few articles have been published on Monodictyochromone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106063D          

 71 76  0  0  0  0            999 V2000
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   -1.5653    0.3918   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 71 76  0  0  0  0  0  0  0  0999 V2000
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 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  1
 38 68  1  0
 38 69  1  0
 39 70  1  6
 40 71  1  0
M  END


  Mrv1652306242106063D          

 71 76  0  0  0  0            999 V2000
   -0.8617    0.7786   -2.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    0.3918   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182    0.1553   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419   -0.2076   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -0.3217    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.0901    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -0.2003    1.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    0.2808   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.5317   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    1.7735   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.0075   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    0.9877   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -0.2670   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.5140   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.7617   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -1.3380   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -2.3312   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454   -1.0882   -0.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6028    0.2429   -0.6057 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3660    0.1531   -2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340    0.5245   -0.3984 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7897   -0.5574   -0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441   -1.3104    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0541   -2.3301   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580   -0.7110    1.4243 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5069    0.6661    0.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5737    1.3191    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237    1.2298   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -0.6945    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -0.3828    2.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -1.4517    1.5347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8081   -0.9263    0.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6381   -2.0585   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6642    0.2286    0.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5088   -0.2079    1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0497    1.9111   -0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944   -0.4526   -0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8064    2.9967    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -2.6313   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -1.0848    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866   -1.8568   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.5915   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443   -0.8945   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458    0.7279   -2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9117   -0.6591    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839   -1.2819    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6274   -2.1435    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153    1.0336    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 16 18  1  0  0  0  0
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 19 20  1  6  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
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  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
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  8  2  1  0  0  0  0
 14  9  1  0  0  0  0
 26 21  1  0  0  0  0
 39 34  1  0  0  0  0
 41  4  1  0  0  0  0
 28 12  1  0  0  0  0
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 39 70  1  6  0  0  0
 40 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@](C([H])([H])[H])(C([H])([H])C2=O)[C@]2([H])OC(=O)C([H])([H])[C@]2([H])C([H])([H])[H])=C([H])C([H])=C1C1=C(O[H])C2=C(O[C@@](C([H])([H])[H])(C([H])([H])C2=O)[C@]2([H])OC(=O)C([H])([H])[C@@]2([H])O[H])C([H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O11/c1-12-7-19-24(17(33)11-30(4,41-19)28-15(31)9-21(35)39-28)26(37)22(12)14-5-6-18-23(25(14)36)16(32)10-29(3,40-18)27-13(2)8-20(34)38-27/h5-7,13,15,27-28,31,36-37H,8-11H2,1-4H3/t13-,15+,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
YSURVZRGQKOUAG-QXBVHLSASA-N

> <FORMULA>
C30H30O11

> <MOLECULAR_WEIGHT>
566.559

> <EXACT_MASS>
566.178811786

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.956937320466025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-hydroxy-6-[(2R)-5-hydroxy-2-methyl-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-2-[(2R,3R)-3-hydroxy-5-oxooxolan-2-yl]-2,7-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.705648968666666

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.891615800511664

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.050537514205532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3162725100681865

> <JCHEM_POLAR_SURFACE_AREA>
165.89000000000001

> <JCHEM_REFRACTIVITY>
140.5243

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monodictyochrome B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 76  0  0  0  0  0  0  0  0999 V2000
   -0.8617    0.7786   -2.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    0.3918   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6419   -0.2076   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -0.3217    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9329   -0.2003    1.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    0.2808   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.5317   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    1.7735   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.0075   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    0.9877   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -0.2670   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.5140   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.7617   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5350   -2.3312   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7897   -0.5574   -0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441   -1.3104    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0541   -2.3301   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9117   -0.6591    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1296    2.2039    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7400    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    0.6651    2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536   -1.2901    2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -2.5454    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7651   -2.0088   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1062   -3.0184    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274   -2.1435    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153    1.0336    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8285    2.2338    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7744    0.9076   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8056    0.0496   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    2.0130   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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  6  8  2  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 19 28  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
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  8  2  1  0
 14  9  1  0
 26 21  1  0
 39 34  1  0
 41  4  1  0
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  3 45  1  0
  7 46  1  0
 10 47  1  0
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 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  1
 38 68  1  0
 38 69  1  0
 39 70  1  6
 40 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.862   0.779  -2.926  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.565   0.392  -1.671  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.918   0.155  -1.756  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.642  -0.208  -0.637  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.955  -0.322   0.560  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.625  -0.090   0.644  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.933  -0.200   1.810  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.875   0.281  -0.488  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.563   0.532  -0.396  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.079   1.774  -0.125  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.432   2.007  -0.040  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.359   0.988  -0.226  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.828  -0.267  -0.500  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.478  -0.514  -0.588  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.990  -1.762  -0.859  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.823  -1.338  -0.707  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.535  -2.331  -1.376  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.145  -1.088  -0.048  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.603   0.243  -0.606  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.366   0.153  -2.121  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.034   0.525  -0.398  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.790  -0.557  -0.919  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.344  -1.310   0.099  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.054  -2.330  -0.096  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.958  -0.711   1.424  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.507   0.666   0.992  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.574   1.319   1.945  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.724   1.230  -0.138  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.770  -0.695   1.712  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.415  -0.383   2.864  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.040  -1.452   1.535  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.808  -0.926   0.339  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.638  -2.059  -0.192  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.664   0.229   0.820  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.509  -0.208   1.860  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.755   0.421   1.768  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.652   0.381   2.649  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.870   1.145   0.474  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.590   0.752  -0.242  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.050   1.911  -0.836  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.994  -0.453  -0.683  0.00  0.00           O+0
HETATM   42  H   UNK     0       0.199   0.487  -2.922  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.036   1.840  -3.195  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.333   0.179  -3.759  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.454   0.244  -2.687  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.294  -0.462   2.675  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.349   2.583   0.023  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.806   2.997   0.176  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.395  -2.631  -1.019  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.972  -1.085   1.027  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.887  -1.857  -0.289  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.389   0.592  -2.401  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.444  -0.895  -2.474  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.146   0.728  -2.674  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.306   1.409  -1.039  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.912  -0.659   2.003  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.184  -1.282   1.934  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.447   1.293   0.969  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.130   2.204   1.454  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.196   1.740   2.790  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.838   0.665   2.420  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.654  -1.290   2.440  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.865  -2.545   1.420  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.765  -2.009  -1.299  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.106  -3.018   0.010  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.627  -2.143   0.303  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.015   1.034   1.218  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.829   2.234   0.730  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.774   0.908  -0.087  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.806   0.050  -1.049  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.098   2.013  -0.539  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   46                                                       
CONECT    8    6    9    2                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14   49                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   50   51                                             
CONECT   19   18   20   21   28                                             
CONECT   20   19   52   53   54                                             
CONECT   21   19   22   26   55                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   56   57                                             
CONECT   26   25   27   21   58                                             
CONECT   27   26   59   60   61                                             
CONECT   28   19   12                                                       
CONECT   29    5   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   62   63                                             
CONECT   32   31   33   34   41                                             
CONECT   33   32   64   65   66                                             
CONECT   34   32   35   39   67                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   68   69                                             
CONECT   39   38   40   34   70                                             
CONECT   40   39   71                                                       
CONECT   41   32    4                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    7                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   15                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   38                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  152    0
END

RDKit          3D

71 76  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 19 28  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 32 41  1  0
  8  2  1  0
 14  9  1  0
 26 21  1  0
 39 34  1  0
 41  4  1  0
 28 12  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  7 46  1  0
 10 47  1  0
 11 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  6
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 25 57  1  0
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 27 60  1  0
 27 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
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 34 67  1  1
 38 68  1  0
 38 69  1  0
 39 70  1  6
 40 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₃₀O₁₁

Average Mass

566.5590 Da

Monoisotopic Mass

566.17881 Da

IUPAC Name

(2S)-5-hydroxy-6-[(2R)-5-hydroxy-2-methyl-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-2-[(2R,3R)-3-hydroxy-5-oxooxolan-2-yl]-2,7-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

monodictyochrome B

CAS Registry Number

Not Available

SMILES

C[C@H]1CC(=O)O[C@H]1[C@@]1(C)CC(=O)C2=C(O1)C=CC(=C2O)C1=C(O)C2=C(O[C@@](C)(CC2=O)[C@@H]2OC(=O)C[C@H]2O)C=C1C

InChI Identifier

InChI=1S/C30H30O11/c1-12-7-19-24(17(33)11-30(4,41-19)28-15(31)9-21(35)39-28)26(37)22(12)14-5-6-18-23(25(14)36)16(32)10-29(3,40-18)27-13(2)8-20(34)38-27/h5-7,13,15,27-28,31,36-37H,8-11H2,1-4H3/t13-,15+,27+,28+,29+,30-/m0/s1

InChI Key

YSURVZRGQKOUAG-QXBVHLSASA-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, 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
Monodictys putredinis	NPAtlas	18939864

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Dicarboxylic acid or derivatives
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Vinylogous acid
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:66397 )
gamma-lactone (CHEBI:66397 )
chromanone (CHEBI:66397 )

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	2.99	ALOGPS
logP	3.71	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.05	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.52 m³·mol⁻¹	ChemAxon
Polarizability	57.96 Å³	ChemAxon
Number of Rings	6	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

NPAtlas ID

NPA001929

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24639983

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25256842

PDB ID

Not Available

ChEBI ID

66397

Good Scents ID

Not Available

References

General References

Showing NP-Card for Monodictyochromone B (NP0008068)

MOL for NP0008068 (Monodictyochromone B)

3D MOL for NP0008068 (Monodictyochromone B)

3D SDF for NP0008068 (Monodictyochromone B)

3D-SDF for NP0008068 (Monodictyochromone B)

PDB for NP0008068 (Monodictyochromone B)

3D PDB for NP0008068 (Monodictyochromone B)

SMILES for NP0008068 (Monodictyochromone B)

INCHI for NP0008068 (Monodictyochromone B)

Structure for NP0008068 (Monodictyochromone B)

3D Structure for NP0008068 (Monodictyochromone B)