NP-MRD: Showing NP-Card for Acremonoside (NP0044155)

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Record Information

Version

1.0

Created at

2021-11-12 23:53:11 UTC

Updated at

2021-11-26 17:46:02 UTC

NP-MRD ID

NP0044155

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acremonoside

Description

Acremonoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. It was first documented in 2014 (Nanthaphong Khamthong et al.). Based on a literature review very few articles have been published on Acremonoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100532D          

 26 27  0  0  1  0            999 V2000
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.4615   -0.5347    3.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -0.0945    2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    1.3465    2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -0.1156    1.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.9565    1.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7807   -0.9521    1.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -0.5497   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -1.3613   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -2.3672   -1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -3.1202   -2.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -4.1117   -3.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -2.8743   -3.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -1.8657   -2.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -1.1016   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.0975   -1.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    0.3464   -1.1848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9768    0.2014    0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    0.4740   -0.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9808    0.1966    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439    0.9815    2.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    1.9124   -0.4752 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3457    1.9349   -1.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    2.6146   -0.7155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6444    2.8962    0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    1.8032   -1.5684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6416    1.9658   -2.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -1.6128    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -0.0849    3.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.0229    4.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    1.3588    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    1.7859    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    1.9547    2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -1.0516    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -2.0029    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -1.2068    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    0.5273   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.6345   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728   -2.5412   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -4.7123   -4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -3.4388   -4.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -1.7057   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -0.2226   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.2152   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -0.8695    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    0.4093    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    0.6248    3.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    2.4791    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    2.7861   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    3.5769   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    3.1605    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    2.1909   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246    2.8968   -3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  8  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  6
 18 43  1  6
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  6
 26 52  1  0
M  END


  Mrv1652311132100532D          

 26 27  0  0  1  0            999 V2000
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0044155

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@H](O)CC1=CC(O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O9/c1-17(2,24)12(20)6-8-5-9(19)3-4-10(8)25-16-15(23)14(22)13(21)11(7-18)26-16/h3-5,11-16,18-24H,6-7H2,1-2H3/t11-,12-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
RWYAWVSDAVROAY-YTQIUSBHSA-N

> <FORMULA>
C17H26O9

> <MOLECULAR_WEIGHT>
374.386

> <EXACT_MASS>
374.157682417

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.07181674371995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{2-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.3138247319999992

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.189461908477867

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.875715451774129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344863816

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
88.7546

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{2-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.127   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₉

Average Mass

374.3860 Da

Monoisotopic Mass

374.15768 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{2-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{2-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H](O)CC1=CC(O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C17H26O9/c1-17(2,24)12(20)6-8-5-9(19)3-4-10(8)25-16-15(23)14(22)13(21)11(7-18)26-16/h3-5,11-16,18-24H,6-7H2,1-2H3/t11-,12-,13-,14+,15-,16-/m1/s1

InChI Key

RWYAWVSDAVROAY-YTQIUSBHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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

Acremonium polychromum PSU-F125

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
4-alkoxyphenol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Tertiary alcohol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	-0.97	ALOGPS
logP	-1.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	9.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.75 m³·mol⁻¹	ChemAxon
Polarizability	37.07 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34981962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101882322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nanthaphong Khamthong et al. (2014). Acremonoside, a phenolic glucoside from the sea fan-derived fungus Acremonium polychromum PSU-F125. Phytochemistry Letters, Volume 10, December 2014, Pages 50-54. DOI: 10.1016/j.phytol.2014.08.002. Phytochemistry Letters.

Showing NP-Card for Acremonoside (NP0044155)

MOL for NP0044155 (Acremonoside)

3D MOL for NP0044155 (Acremonoside)

3D SDF for NP0044155 (Acremonoside)

3D-SDF for NP0044155 (Acremonoside)

PDB for NP0044155 (Acremonoside)

3D PDB for NP0044155 (Acremonoside)

SMILES for NP0044155 (Acremonoside)

INCHI for NP0044155 (Acremonoside)

Structure for NP0044155 (Acremonoside)

3D Structure for NP0044155 (Acremonoside)