NP-MRD: Showing NP-Card for Eriojaposide A (NP0025745)

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Record Information

Version

2.0

Created at

2021-06-19 17:47:16 UTC

Updated at

2021-06-29 23:50:52 UTC

NP-MRD ID

NP0025745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eriojaposide A

Provided By

JEOL Database JEOL Logo

Description

Eriojaposide A is found in Gentiana straminea and Eriobotrya japonica. Eriojaposide A was first documented in 2001 (Ito, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119473D          

 73 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
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 14 54  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 21 59  1  1
 24 62  1  6
 25 63  1  0
 26 64  1  1
 27 65  1  0
 28 66  1  6
 29 67  1  0
 23 60  1  0
 23 61  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
M  END


  Mrv1652306192119473D          

 73 75  0  0  0  0            999 V2000
   -0.2605    3.0342   -2.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    2.0614   -2.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    2.5069   -3.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    1.5721   -4.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    2.0183   -5.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.0958   -4.3911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8211   -0.3055   -2.9631 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0470   -0.1638   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -1.7970   -2.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    0.5799   -2.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2161    0.3174   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    0.9458    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    0.6222    1.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4459    0.2436    2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.7966    2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    1.9481    1.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5112    0.9425    2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    1.0347    1.8888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6554   -0.1720    2.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2561   -1.3748    1.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -2.0854    2.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7927   -2.7518    3.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -3.5271    4.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2770   -4.6426    3.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2936   -5.4101    4.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -4.0211    2.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1752   -5.0510    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -3.1028    1.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8855   -2.4572    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747    2.3639    2.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8354    2.5327    1.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    3.5299    1.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1154    4.7564    2.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    3.3352    2.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4175    4.3859    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    2.6259   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    3.9854   -2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    3.2630   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    3.5529   -4.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -0.1315   -5.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377   -0.4575   -4.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.8819   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.6878   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.6023   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -1.9632   -3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -2.1644   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -2.4195   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.2544   -3.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.4865   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    1.7373   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -0.2132    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.0652    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.0342    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.6429    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    1.8933    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628    0.9777    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -0.2610    3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -0.0615    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -1.3908    2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -2.8800    4.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -3.9590    5.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -5.3298    3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -5.8615    4.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -3.4642    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -5.6801    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -3.6942    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -3.1949   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    2.3921    3.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523    3.4639    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    3.6361    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    5.4297    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    3.4354    3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    4.1329    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
 30 31  1  0  0  0  0
 12 13  1  0  0  0  0
 32 33  1  0  0  0  0
 13 14  1  0  0  0  0
 34 35  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  1  0  0  0
 13 51  1  6  0  0  0
 13 15  1  0  0  0  0
 34 16  1  0  0  0  0
 19 20  1  0  0  0  0
 34 32  1  0  0  0  0
 30 32  1  0  0  0  0
 30 18  1  0  0  0  0
 18 17  1  0  0  0  0
  6  7  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 10  1  0  0  0  0
 10  7  1  0  0  0  0
 28 21  1  0  0  0  0
 28 26  1  0  0  0  0
 24 26  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 17 16  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 48  1  6  0  0  0
 18 19  1  0  0  0  0
 16 15  1  0  0  0  0
 21 20  1  0  0  0  0
 16 55  1  6  0  0  0
 30 68  1  1  0  0  0
 31 69  1  0  0  0  0
 32 70  1  6  0  0  0
 33 71  1  0  0  0  0
 34 72  1  1  0  0  0
 35 73  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 18 56  1  6  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  3 39  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
 21 59  1  1  0  0  0
 24 62  1  6  0  0  0
 25 63  1  0  0  0  0
 26 64  1  1  0  0  0
 27 65  1  0  0  0  0
 28 66  1  6  0  0  0
 29 67  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]3([H])C(=C([H])C(=O)C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+/t12-,14+,15+,16+,17-,18+,19-,20+,21+,22-,23+/m1/s1

> <INCHI_KEY>
FFYPJOJFUJFYAT-OXSRBEHXSA-N

> <FORMULA>
C24H38O11

> <MOLECULAR_WEIGHT>
502.557

> <EXACT_MASS>
502.241412044

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.678934137450604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.644852469333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461748038893102

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927856523372695

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
122.57120000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
   -0.2605    3.0342   -2.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    2.0614   -2.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    2.5069   -3.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    1.5721   -4.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    2.0183   -5.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.0958   -4.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -0.3055   -2.9631 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0470   -0.1638   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -1.7970   -2.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    0.5799   -2.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2161    0.3174   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    0.9458    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    0.6222    1.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4459    0.2436    2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.7966    2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    1.9481    1.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5112    0.9425    2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    1.0347    1.8888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6554   -0.1720    2.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561   -1.3748    1.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -2.0854    2.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8433   -3.5271    4.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -4.6426    3.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2936   -5.4101    4.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6468    3.5299    1.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1154    4.7564    2.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4175    4.3859    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    2.6259   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4496   -0.1315   -5.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377   -0.4575   -4.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.8819   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.6878   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.6023   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -1.9632   -3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -2.1644   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5094   -0.4865   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4671   -0.2132    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.0652    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.0342    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9628    0.9777    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -0.2610    3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -0.0615    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -1.3908    2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -2.8800    4.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -3.9590    5.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -5.3298    3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -5.8615    4.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -3.4642    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -5.6801    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -3.6942    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -3.1949   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    2.3921    3.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523    3.4639    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    3.6361    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    5.4297    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    3.4354    3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    4.1329    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 30 31  1  0
 12 13  1  0
 32 33  1  0
 13 14  1  0
 34 35  1  0
  2  1  1  0
  4  5  2  0
  6  4  1  0
  7  8  1  1
 13 51  1  6
 13 15  1  0
 34 16  1  0
 19 20  1  0
 34 32  1  0
 30 32  1  0
 30 18  1  0
 18 17  1  0
  6  7  1  0
  4  3  1  0
  3  2  2  0
  2 10  1  0
 10  7  1  0
 28 21  1  0
 28 26  1  0
 24 26  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 17 16  1  0
  7  9  1  0
 10 11  1  0
 10 48  1  6
 18 19  1  0
 16 15  1  0
 21 20  1  0
 16 55  1  6
 30 68  1  1
 31 69  1  0
 32 70  1  6
 33 71  1  0
 34 72  1  1
 35 73  1  0
 19 57  1  0
 19 58  1  0
 18 56  1  6
  6 40  1  0
  6 41  1  0
  3 39  1  0
 11 49  1  0
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 14 52  1  0
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  1 36  1  0
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  1 38  1  0
  8 42  1  0
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 21 59  1  1
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 27 65  1  0
 28 66  1  6
 29 67  1  0
 23 60  1  0
 23 61  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.261   3.034  -2.311  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.748   2.061  -2.871  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.666   2.507  -3.748  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.540   1.572  -4.491  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.421   2.018  -5.221  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.241   0.096  -4.391  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.821  -0.306  -2.963  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.047  -0.164  -2.028  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.419  -1.797  -2.986  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.601   0.580  -2.514  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.216   0.317  -1.067  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.682   0.946   0.027  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.242   0.622   1.428  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.446   0.244   2.284  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.341   1.797   2.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.720   1.948   1.643  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.511   0.943   2.270  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.897   1.035   1.889  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.655  -0.172   2.464  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.256  -1.375   1.793  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.219  -2.085   2.475  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.793  -2.752   3.608  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.843  -3.527   4.330  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.277  -4.643   3.457  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.294  -5.410   4.155  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.626  -4.021   2.223  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.175  -5.051   1.326  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.603  -3.103   1.488  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.886  -2.457   0.419  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.475   2.364   2.398  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.835   2.533   1.998  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.647   3.530   1.846  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.115   4.756   2.430  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.161   3.335   2.139  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.418   4.386   1.501  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.273   2.626  -2.396  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.253   3.985  -2.855  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.059   3.263  -1.261  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.771   3.553  -4.014  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.450  -0.132  -5.116  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.138  -0.458  -4.697  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.335   0.882  -1.879  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.917  -0.688  -2.442  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.859  -0.602  -1.042  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.554  -1.963  -3.637  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.162  -2.164  -1.987  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.240  -2.420  -3.362  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.270   0.254  -3.105  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.509  -0.487  -0.930  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.421   1.737  -0.073  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.467  -0.213   1.450  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.169   1.065   2.343  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.128   0.034   3.311  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.954  -0.643   1.891  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.817   1.893   0.551  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.963   0.978   0.794  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.507  -0.261   3.547  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.728  -0.062   2.278  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.443  -1.391   2.814  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.050  -2.880   4.724  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.347  -3.959   5.201  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.071  -5.330   3.140  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.746  -5.862   4.891  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.723  -3.464   2.505  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.682  -5.680   1.891  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.397  -3.694   1.016  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.477  -3.195  -0.077  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.453   2.392   3.495  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.052   3.464   2.209  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.814   3.636   0.767  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.453   5.430   2.173  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.977   3.435   3.216  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.478   4.133   1.610  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   10                                                  
CONECT    3    4    2   39                                                  
CONECT    4    5    6    3                                                  
CONECT    5    4                                                            
CONECT    6    4    7   40   41                                             
CONECT    7    8    6   10    9                                             
CONECT    8    7   42   43   44                                             
CONECT    9    7   45   46   47                                             
CONECT   10    2    7   11   48                                             
CONECT   11   12   10   49                                                  
CONECT   12   11   13   50                                                  
CONECT   13   12   14   51   15                                             
CONECT   14   13   52   53   54                                             
CONECT   15   13   16                                                       
CONECT   16   34   17   15   55                                             
CONECT   17   18   16                                                       
CONECT   18   30   17   19   56                                             
CONECT   19   20   18   57   58                                             
CONECT   20   19   21                                                       
CONECT   21   28   22   20   59                                             
CONECT   22   23   21                                                       
CONECT   23   24   22   60   61                                             
CONECT   24   26   23   25   62                                             
CONECT   25   24   63                                                       
CONECT   26   28   24   27   64                                             
CONECT   27   26   65                                                       
CONECT   28   21   26   29   66                                             
CONECT   29   28   67                                                       
CONECT   30   31   32   18   68                                             
CONECT   31   30   69                                                       
CONECT   32   33   34   30   70                                             
CONECT   33   32   71                                                       
CONECT   34   35   16   32   72                                             
CONECT   35   34   73                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
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
   -0.2605    3.0342   -2.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    2.0614   -2.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    2.5069   -3.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    1.5721   -4.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    2.0183   -5.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.0958   -4.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -0.3055   -2.9631 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0470   -0.1638   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -1.7970   -2.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    0.5799   -2.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2161    0.3174   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    0.9458    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    0.6222    1.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4459    0.2436    2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.7966    2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    1.9481    1.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5112    0.9425    2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    1.0347    1.8888 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2561   -1.3748    1.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -2.0854    2.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7927   -2.7518    3.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -3.5271    4.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -4.6426    3.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2936   -5.4101    4.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1752   -5.0510    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -3.1028    1.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8855   -2.4572    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747    2.3639    2.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8354    2.5327    1.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    3.5299    1.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1154    4.7564    2.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    3.3352    2.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4175    4.3859    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    2.6259   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    3.9854   -2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    3.2630   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    3.5529   -4.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -0.1315   -5.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377   -0.4575   -4.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.8819   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.6878   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.6023   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -1.9632   -3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -2.1644   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -2.4195   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.2544   -3.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.4865   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    1.7373   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -0.2132    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.0652    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.0342    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.6429    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    1.8933    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628    0.9777    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -0.2610    3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -0.0615    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -1.3908    2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -2.8800    4.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -3.9590    5.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -5.3298    3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -5.8615    4.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -3.4642    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -5.6801    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -3.6942    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -3.1949   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    2.3921    3.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523    3.4639    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    3.6361    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    5.4297    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    3.4354    3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    4.1329    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
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 32 33  1  0
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  7  9  1  0
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  9 46  1  0
  9 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈O₁₁

Average Mass

502.5570 Da

Monoisotopic Mass

502.24141 Da

IUPAC Name

(4R)-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

Traditional Name

(4R)-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]3([H])C(=C([H])C(=O)C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+/t12-,14+,15+,16+,17-,18+,19-,20+,21+,22-,23+/m1/s1

InChI Key

FFYPJOJFUJFYAT-OXSRBEHXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Gentiana straminea	Plant	KNApSAcK
Rhaphiolepis bibas	JEOL database	Ito, H., et al, J. Nat. Prod. 64, 737 (2001)

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	-0.77	ALOGPS
logP	-0.64	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.57 m³·mol⁻¹	ChemAxon
Polarizability	51.68 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

Ito, H., et al. (2001). Ito, H., et al, J. Nat. Prod. 64, 737 (2001). J. Nat. Prod..

Showing NP-Card for Eriojaposide A (NP0025745)

MOL for NP0025745 (Eriojaposide A)

3D MOL for NP0025745 (Eriojaposide A)

3D SDF for NP0025745 (Eriojaposide A)

3D-SDF for NP0025745 (Eriojaposide A)

PDB for NP0025745 (Eriojaposide A)

3D PDB for NP0025745 (Eriojaposide A)

SMILES for NP0025745 (Eriojaposide A)

INCHI for NP0025745 (Eriojaposide A)

Structure for NP0025745 (Eriojaposide A)

3D Structure for NP0025745 (Eriojaposide A)