NP-MRD: Showing NP-Card for (-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+ (NP0033666)

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Record Information

Version

2.0

Created at

2021-06-20 17:37:18 UTC

Updated at

2021-06-30 00:03:35 UTC

NP-MRD ID

NP0033666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+

Provided By

JEOL Database JEOL Logo

Description

(-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+ is found in Iodes cirrhosa. (-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+ was first documented in 2008 (Gan, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119373D          

 73 75  0  0  0  0            999 V2000
    2.7433   -1.3720   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 34 35  1  0
 10 11  1  0
  8  7  1  0
  8 45  1  6
 13 50  1  1
 14 51  1  0
 15 52  1  6
 16 53  1  0
 17 54  1  1
 18 55  1  0
 11 47  1  0
 11 48  1  0
 10 46  1  6
 12 49  1  0
 19 56  1  1
  6 44  1  1
 20 57  1  0
 20 58  1  0
  4 43  1  0
 37 72  1  0
 36 71  1  0
 39 73  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 21 59  1  0
 26 61  1  0
 32 67  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 25 60  1  0
 35 68  1  0
 35 69  1  0
 35 70  1  0
M  END


  Mrv1652306202119373D          

 73 75  0  0  0  0            999 V2000
    2.7433   -1.3720   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.0078   -3.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.8966   -3.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    0.5788   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    1.5885   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    1.2551   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2698    0.2514    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.8026    1.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1490   -0.1138    1.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    0.3026    2.8858 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1817   -0.7227    2.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0880   -0.4019    4.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.4238    4.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1369    0.9564    5.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.3617    4.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3313    1.3791    5.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    0.9364    2.9136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8379    1.9008    2.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    0.6919   -0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4989    1.6863   -1.5773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6845    2.9366   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.5494   -1.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -1.5301   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -2.2989    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -2.1000    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -3.3202    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -3.6079   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -4.6721    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -5.4919   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070   -6.5801   -0.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9122   -6.3180   -0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817   -2.8429   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.8180   -1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -1.0396   -2.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -1.4519   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    2.9257   -1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    3.2510   -2.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    2.2384   -3.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    2.5830   -4.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -1.9504   -4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -1.6151   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -1.6615   -3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -0.4499   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    2.1614    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    1.7696    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    1.2740    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.7300    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.7436    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373   -1.0216    3.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.5590    4.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.5256    5.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    2.3956    3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    1.4754    6.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -0.0202    3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    2.0233    3.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    0.5155    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    1.2925   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    1.8653   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    2.7905   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -1.3679    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -3.8969    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -4.7881    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -5.4119   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478   -6.6491    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762   -7.5455   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647   -5.4404   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -3.0550   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005   -2.4806   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -0.8000   -4.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6782   -1.3321   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    3.7229   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    4.2838   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    1.7336   -4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  2  0  0  0  0
 15 16  1  0  0  0  0
 37 36  1  0  0  0  0
 36  5  2  0  0  0  0
 17 18  1  0  0  0  0
 38 39  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 20 21  1  0  0  0  0
  8 17  1  0  0  0  0
 19 22  1  0  0  0  0
 17 15  1  0  0  0  0
 19  6  1  0  0  0  0
 26 24  2  0  0  0  0
 15 13  1  0  0  0  0
 24 23  1  0  0  0  0
 19 20  1  0  0  0  0
 23 33  2  0  0  0  0
 13 10  1  0  0  0  0
 33 32  1  0  0  0  0
  6  5  1  0  0  0  0
 32 27  2  0  0  0  0
 27 26  1  0  0  0  0
 10  9  1  0  0  0  0
 27 28  1  0  0  0  0
  5  4  1  0  0  0  0
 28 29  2  0  0  0  0
  9  8  1  0  0  0  0
 29 30  1  0  0  0  0
  4  3  2  0  0  0  0
 30 31  1  0  0  0  0
 24 25  1  0  0  0  0
 23 22  1  0  0  0  0
  3 38  1  0  0  0  0
 33 34  1  0  0  0  0
 13 14  1  0  0  0  0
 34 35  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
  8 45  1  6  0  0  0
 13 50  1  1  0  0  0
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 15 52  1  6  0  0  0
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 18 55  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 10 46  1  6  0  0  0
 12 49  1  0  0  0  0
 19 56  1  1  0  0  0
  6 44  1  1  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
  4 43  1  0  0  0  0
 37 72  1  0  0  0  0
 36 71  1  0  0  0  0
 39 73  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 21 59  1  0  0  0  0
 26 61  1  0  0  0  0
 32 67  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 25 60  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C([H])([H])O[H])C([H])=C1O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O13/c1-35-17-10-14(5-6-15(17)30)24(39-26-23(34)22(33)21(32)19(11-28)38-26)20(12-29)37-25-16(31)8-13(4-3-7-27)9-18(25)36-2/h3-6,8-10,19-24,26-34H,7,11-12H2,1-2H3/b4-3+/t19-,20-,21-,22+,23-,24+,26+/m1/s1

> <INCHI_KEY>
NMDBAELUSKIZNH-PEVAJBTISA-N

> <FORMULA>
C26H34O13

> <MOLECULAR_WEIGHT>
554.545

> <EXACT_MASS>
554.199941155

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.51865479046613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.5713651306666672

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.173969568666458

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.571287652723226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5264894080741573

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999995

> <JCHEM_REFRACTIVITY>
135.4948

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
    2.7433   -1.3720   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.0078   -3.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.8966   -3.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    0.5788   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    1.5885   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    1.2551   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2698    0.2514    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.8026    1.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1490   -0.1138    1.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    0.3026    2.8858 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1817   -0.7227    2.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880   -0.4019    4.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.4238    4.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1369    0.9564    5.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.3617    4.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3313    1.3791    5.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    0.9364    2.9136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8379    1.9008    2.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    0.6919   -0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4989    1.6863   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    2.9366   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.5494   -1.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -1.5301   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -2.2989    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -2.1000    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -3.3202    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -3.6079   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -4.6721    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -5.4919   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070   -6.5801   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122   -6.3180   -0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817   -2.8429   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.8180   -1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6720   -1.4519   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    2.9257   -1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    3.2510   -2.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    2.2384   -3.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    2.5830   -4.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -1.9504   -4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -1.6151   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -1.6615   -3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -0.4499   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    2.1614    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    1.7696    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    1.2740    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.7300    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.7436    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373   -1.0216    3.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.5590    4.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.5256    5.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    2.3956    3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    1.4754    6.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -0.0202    3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    2.0233    3.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    0.5155    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    1.2925   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    1.8653   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    2.7905   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -1.3679    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -3.8969    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -4.7881    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -5.4119   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478   -6.6491    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762   -7.5455   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647   -5.4404   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -3.0550   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005   -2.4806   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -0.8000   -4.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6782   -1.3321   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    3.7229   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    4.2838   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    1.7336   -4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  2  0
 15 16  1  0
 37 36  1  0
 36  5  2  0
 17 18  1  0
 38 39  1  0
  3  2  1  0
  2  1  1  0
  6  7  1  0
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 33 32  1  0
  6  5  1  0
 32 27  2  0
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 10  9  1  0
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 28 29  2  0
  9  8  1  0
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  4  3  2  0
 30 31  1  0
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 23 22  1  0
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 33 34  1  0
 13 14  1  0
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  8 45  1  6
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 35 70  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       2.743  -1.372  -3.546  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.951   0.008  -3.828  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.201   0.897  -3.101  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.329   0.579  -2.060  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.610   1.589  -1.389  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.345   1.255  -0.252  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.270   0.251   0.585  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.071   0.803   1.635  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.149  -0.114   1.850  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.042   0.303   2.886  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.182  -0.723   2.962  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.088  -0.402   4.015  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.306   0.424   4.232  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.137   0.956   5.271  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.109   1.362   4.077  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.331   1.379   5.286  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.218   0.936   2.914  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.838   1.901   2.767  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.720   0.692  -0.706  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.499   1.686  -1.577  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.684   2.937  -0.917  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.517  -0.549  -1.420  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.392  -1.530  -1.026  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.118  -2.299   0.107  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.006  -2.100   0.876  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.979  -3.320   0.495  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.117  -3.608  -0.266  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.021  -4.672   0.195  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.704  -5.492  -0.620  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.607  -6.580  -0.143  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.912  -6.318  -0.632  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.382  -2.843  -1.416  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.514  -1.818  -1.815  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.686  -1.040  -2.930  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.672  -1.452  -3.868  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.782   2.926  -1.786  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.656   3.251  -2.821  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.355   2.238  -3.463  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.208   2.583  -4.478  0.00  0.00           O+0
HETATM   40  H   UNK     0       3.372  -1.950  -4.229  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.053  -1.615  -2.524  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.702  -1.662  -3.725  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.185  -0.450  -1.742  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.526   2.161   0.338  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.489   1.770   1.327  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.484   1.274   2.625  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.786  -1.730   3.134  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.730  -0.744   2.014  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.837  -1.022   3.932  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.954  -0.559   4.569  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.016   0.526   5.170  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.449   2.396   3.935  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.991   1.475   6.005  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.269  -0.020   3.141  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.185   2.023   3.675  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.296   0.516   0.215  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.488   1.293  -1.829  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.990   1.865  -2.530  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.315   2.791  -0.189  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.485  -1.368   0.478  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.743  -3.897   1.386  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.099  -4.788   1.274  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.607  -5.412  -1.700  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.648  -6.649   0.949  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.276  -7.545  -0.537  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.165  -5.440  -0.298  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.281  -3.055  -1.984  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.500  -2.481  -4.202  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.594  -0.800  -4.743  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.678  -1.332  -3.454  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.226   3.723  -1.295  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.788   4.284  -3.129  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.576   1.734  -4.790  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   38                                                  
CONECT    4    5    3   43                                                  
CONECT    5   36    6    4                                                  
CONECT    6    7   19    5   44                                             
CONECT    7    6    8                                                       
CONECT    8   17    9    7   45                                             
CONECT    9   10    8                                                       
CONECT   10   13    9   11   46                                             
CONECT   11   12   10   47   48                                             
CONECT   12   11   49                                                       
CONECT   13   15   10   14   50                                             
CONECT   14   13   51                                                       
CONECT   15   16   17   13   52                                             
CONECT   16   15   53                                                       
CONECT   17   18    8   15   54                                             
CONECT   18   17   55                                                       
CONECT   19   22    6   20   56                                             
CONECT   20   21   19   57   58                                             
CONECT   21   20   59                                                       
CONECT   22   19   23                                                       
CONECT   23   24   33   22                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24   60                                                       
CONECT   26   24   27   61                                                  
CONECT   27   32   26   28                                                  
CONECT   28   27   29   62                                                  
CONECT   29   28   30   63                                                  
CONECT   30   29   31   64   65                                             
CONECT   31   30   66                                                       
CONECT   32   33   27   67                                                  
CONECT   33   23   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   68   69   70                                             
CONECT   36   37    5   71                                                  
CONECT   37   38   36   72                                                  
CONECT   38   37   39    3                                                  
CONECT   39   38   73                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   39                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END

RDKit          3D

73 75  0  0  0  0  0  0  0  0999 V2000
    2.7433   -1.3720   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.0078   -3.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.8966   -3.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    0.5788   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    1.5885   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    1.2551   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2698    0.2514    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.8026    1.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1490   -0.1138    1.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    0.3026    2.8858 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1817   -0.7227    2.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880   -0.4019    4.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.4238    4.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1369    0.9564    5.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.3617    4.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3313    1.3791    5.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    0.9364    2.9136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8379    1.9008    2.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    0.6919   -0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4989    1.6863   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    2.9366   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3921   -1.5301   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9786   -3.3202    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -3.6079   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -4.6721    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -5.4919   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070   -6.5801   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122   -6.3180   -0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817   -2.8429   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.8180   -1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -1.0396   -2.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -1.4519   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    2.9257   -1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    3.2510   -2.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    2.2384   -3.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    2.5830   -4.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -1.9504   -4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -1.6151   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -1.6615   -3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -0.4499   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    2.1614    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    1.7696    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    1.2740    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.7300    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.7436    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373   -1.0216    3.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.5590    4.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.5256    5.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    2.3956    3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    1.4754    6.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -0.0202    3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    2.0233    3.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    0.5155    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    1.2925   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    1.8653   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    2.7905   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -1.3679    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -3.8969    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -4.7881    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -5.4119   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478   -6.6491    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762   -7.5455   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647   -5.4404   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -3.0550   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005   -2.4806   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -0.8000   -4.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6782   -1.3321   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    3.7229   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    4.2838   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    1.7336   -4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  2  0
 15 16  1  0
 37 36  1  0
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 17 18  1  0
 38 39  1  0
  3  2  1  0
  2  1  1  0
  6  7  1  0
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 20 21  1  0
  8 17  1  0
 19 22  1  0
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  6  5  1  0
 32 27  2  0
 27 26  1  0
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  5  4  1  0
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  9  8  1  0
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  4  3  2  0
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 13 14  1  0
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 31 66  1  0
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 35 69  1  0
 35 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₃

Average Mass

554.5450 Da

Monoisotopic Mass

554.19994 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C([H])([H])O[H])C([H])=C1O[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C26H34O13/c1-35-17-10-14(5-6-15(17)30)24(39-26-23(34)22(33)21(32)19(11-28)38-26)20(12-29)37-25-16(31)8-13(4-3-7-27)9-18(25)36-2/h3-6,8-10,19-24,26-34H,7,11-12H2,1-2H3/b4-3+/t19-,20-,21-,22+,23-,24+,26+/m1/s1

InChI Key

NMDBAELUSKIZNH-PEVAJBTISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Iodes cirrhosa	JEOL database	Gan, M., et al, J. Nat. Prod. 71, 647 (2008)

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	0.03	ALOGPS
logP	-0.57	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	135.49 m³·mol⁻¹	ChemAxon
Polarizability	56.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Gan, M., et al. (2008). Gan, M., et al, J. Nat. Prod. 71, 647 (2008) . J. Nat. Prod..

Showing NP-Card for (-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+ (NP0033666)

MOL for NP0033666 ((-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+)

3D MOL for NP0033666 ((-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+)

3D SDF for NP0033666 ((-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+)

3D-SDF for NP0033666 ((-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+)

PDB for NP0033666 ((-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+)

3D PDB for NP0033666 ((-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+)

SMILES for NP0033666 ((-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+)

INCHI for NP0033666 ((-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+)

Structure for NP0033666 ((-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+)

3D Structure for NP0033666 ((-)-(7S,8R,7'E)-4,7,9,3',9'-pentahydroxy-3,5'-dimethoxy-8-4'-oxyneolign-7+)