NP-MRD: Showing NP-Card for (3s)-versiconol acetate (NP0290078)

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Record Information

Version

2.0

Created at

2022-09-09 20:35:33 UTC

Updated at

2022-09-09 20:35:33 UTC

NP-MRD ID

NP0290078

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-versiconol acetate

Description

(3S)-versiconol acetate belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group (3S)-versiconol acetate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. (3s)-versiconol acetate is found in Bipolaris sorokiniana. Based on a literature review very few articles have been published on (3S)-versiconol acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092222352D          

 29 31  0  0  1  0            999 V2000
    2.3349   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -6.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0474   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599  -10.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -9.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.8229    1.4020   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741    0.5159    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8610   -0.2084    1.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969    0.4436    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -0.3763    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -0.1914    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -0.5466   -0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5582   -2.0303   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -2.7487    0.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.3124   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -0.3808   -1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.6174   -2.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -0.2017   -2.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    0.0429   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060    0.1185    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.0612    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    0.0105    1.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    0.3811    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    0.4617    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    0.5642    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    0.8143    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    0.8940    2.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654    0.9837    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    0.9051   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260    1.0790   -0.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    0.6549   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    0.4873   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    0.2256   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    0.1495   -2.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413    0.8856   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688    2.2785   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7998    1.7735   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235    0.0726    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -1.4044    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   -0.9219    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.8024    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.0631   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -2.4388   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339   -2.2055   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -3.6853    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -0.6993   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.2619   -3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    0.1661    2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    1.0760    3.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546    1.1795    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    0.2798   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    0.5811   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 28  1  0
 28 29  2  0
 28 27  1  0
 27 26  2  0
 26 24  1  0
 24 25  1  0
 24 23  2  0
 23 21  1  0
 21 22  1  0
 21 20  2  0
 20 18  1  0
 18 19  2  0
 18 15  1  0
 15 16  2  0
 16 17  1  0
 16 10  1  0
 15 14  1  0
 20 27  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  0
 13 42  1  0
 26 47  1  0
 25 46  1  0
 23 45  1  0
 22 44  1  0
 17 43  1  0
M  END


  Mrv1652309092222352D          

 29 31  0  0  1  0            999 V2000
    2.3349   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -6.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0474   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599  -10.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -9.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0290078

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC[C@H](CO)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/t9-/m1/s1

> <INCHI_KEY>
BWYUKBCRHDFWFF-SECBINFHSA-N

> <FORMULA>
C20H18O9

> <MOLECULAR_WEIGHT>
402.355

> <EXACT_MASS>
402.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13911038694917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)butyl acetate

> <JCHEM_LOGP>
2.339744510666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.537255550013608

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.917811687426222

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7049277981639843

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
100.79829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.358  -8.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.898  -8.676   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668  -7.343   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.208 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.978 -11.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.518 -11.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.828 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.288 -12.677   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.518 -14.011   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.978 -14.011   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.288 -15.345   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.828 -15.345   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.598 -14.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.828 -12.677   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.598 -11.344   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.138 -14.011   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.908 -12.677   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.908 -15.345   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.448 -15.345   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.218 -14.011   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.218 -16.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.448 -18.012   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.218 -19.346   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.908 -18.012   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.138 -16.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.598 -16.678   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.828 -18.012   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27   14   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
(3S)-Versiconol acetic acid	Generator

Chemical Formula

C₂₀H₁₈O₉

Average Mass

402.3550 Da

Monoisotopic Mass

402.09508 Da

IUPAC Name

(3S)-4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)butyl acetate

Traditional Name

(3S)-4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC[C@H](CO)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/t9-/m1/s1

InChI Key

BWYUKBCRHDFWFF-SECBINFHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bipolaris sorokiniana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Primary alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

versiconol acetate (CHEBI:72681 )

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	2.34	ChemAxon
pKa (Strongest Acidic)	6.92	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.8 m³·mol⁻¹	ChemAxon
Polarizability	39.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28639094

KEGG Compound ID

C20506

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71296147

PDB ID

Not Available

ChEBI ID

72681

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-versiconol acetate (NP0290078)

MOL for NP0290078 ((3s)-versiconol acetate)

3D MOL for NP0290078 ((3s)-versiconol acetate)

3D SDF for NP0290078 ((3s)-versiconol acetate)

3D-SDF for NP0290078 ((3s)-versiconol acetate)

PDB for NP0290078 ((3s)-versiconol acetate)

3D PDB for NP0290078 ((3s)-versiconol acetate)

SMILES for NP0290078 ((3s)-versiconol acetate)

INCHI for NP0290078 ((3s)-versiconol acetate)

Structure for NP0290078 ((3s)-versiconol acetate)

3D Structure for NP0290078 ((3s)-versiconol acetate)