NP-MRD: Showing NP-Card for methoxyinonotsutriol (NP0041673)

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Record Information

Version

2.0

Created at

2021-06-20 23:32:05 UTC

Updated at

2021-06-30 00:16:19 UTC

NP-MRD ID

NP0041673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methoxyinonotsutriol

Provided By

JEOL Database JEOL Logo

Description

methoxyinonotsutriol is found in Inonotus obliquus. methoxyinonotsutriol was first documented in 2012 (Handa, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101323D          

 87 90  0  0  0  0            999 V2000
   -0.8201   -3.0808    2.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -2.4228    1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -1.2511    2.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8846   -1.7117    2.8286 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0072   -0.6855    2.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3103   -1.0101    3.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9810   -0.8784    4.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -2.4479    3.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    0.0373    3.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6714   -0.3171    3.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.2260    1.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3436    0.6446    0.9608 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1898   -0.3819    1.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6266    5.8147   -3.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4497   -0.5975    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3540   -0.8902   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.8607   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -0.2975   -3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5456    2.5058   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    3.7038   -4.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  6  0  0  0
 31 17  1  0  0  0  0
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M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -0.8201   -3.0808    2.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -2.4228    1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -1.2511    2.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8846   -1.7117    2.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -0.6855    2.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9810   -0.8784    4.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1238    1.8607   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -0.2975   -3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    2.5491   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    1.0520   -4.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    1.7108   -4.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511    0.3077   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    0.1157   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    2.4267   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456    2.5058   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    3.7038   -4.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    6.7601   -3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    5.6989   -4.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    5.8823   -3.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    4.7699   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984    5.7329   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    3.9878   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -1.6844   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -1.4023   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.7535   -2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988    2.4275   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    1.5358   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    0.6273   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    2.6230    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  6
 31 17  1  0
 16 17  1  0
 31 33  1  0
 33 34  1  0
  4  3  1  0
 13 12  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 31  1  0
  3 16  1  0
 13 14  1  6
 12 11  1  0
  6  8  1  1
 15 16  2  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  1  0
  6  9  1  0
 24 26  1  0
 13  5  1  0
 26 27  1  0
 17 18  1  1
 27 28  2  3
 11  9  1  0
 28 29  1  0
 13 15  1  0
 28 30  1  0
  6  7  1  0
 24 25  1  0
  5  4  1  0
 34 35  1  0
  9 10  1  0
  3  2  1  0
 15 34  1  0
  2  1  1  0
  5 42  1  1
  4 40  1  0
  4 41  1  0
  3 39  1  1
 33 84  1  0
 33 85  1  0
 34 86  1  6
 12 53  1  0
 12 54  1  0
 11 51  1  0
 11 52  1  0
  9 49  1  1
 18 58  1  0
 18 59  1  0
 18 60  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 10 50  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  1
 14 55  1  0
 14 56  1  0
 14 57  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 22 66  1  6
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  1
 26 72  1  0
 26 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 25 71  1  0
 35 87  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306212101323D          

 87 90  0  0  0  0            999 V2000
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   -0.1753   -2.4228    1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -1.2511    2.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8846   -1.7117    2.8286 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0072   -0.6855    2.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3103   -1.0101    3.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9810   -0.8784    4.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -2.4479    3.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    0.0373    3.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6714   -0.3171    3.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.2260    1.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3436    0.6446    0.9608 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1898   -0.3819    1.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5274   -1.6237    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0657   -3.1984    3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6117   -0.1881    4.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0585   -0.6764    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3224    2.5491   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0857    6.7601   -3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9133    4.7699   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984    5.7329   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    3.9878   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -1.6844   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -1.4023   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.7535   -2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988    2.4275   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5277    0.6273   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    2.6230    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  6  0  0  0
 31 17  1  0  0  0  0
 16 17  1  0  0  0  0
 31 33  1  0  0  0  0
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  4  3  1  0  0  0  0
 13 12  1  0  0  0  0
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 13 14  1  6  0  0  0
 12 11  1  0  0  0  0
  6  8  1  1  0  0  0
 15 16  2  0  0  0  0
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  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
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 13  5  1  0  0  0  0
 26 27  1  0  0  0  0
 17 18  1  1  0  0  0
 27 28  2  3  0  0  0
 11  9  1  0  0  0  0
 28 29  1  0  0  0  0
 13 15  1  0  0  0  0
 28 30  1  0  0  0  0
  6  7  1  0  0  0  0
 24 25  1  0  0  0  0
  5  4  1  0  0  0  0
 34 35  1  0  0  0  0
  9 10  1  0  0  0  0
  3  2  1  0  0  0  0
 15 34  1  0  0  0  0
  2  1  1  0  0  0  0
  5 42  1  1  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 39  1  1  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
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 12 53  1  0  0  0  0
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 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
  9 49  1  1  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 10 50  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  1  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 22 66  1  6  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  1  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
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 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 25 71  1  0  0  0  0
 35 87  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
M  END
> <DATABASE_ID>
NP0041673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([C@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O4/c1-18(2)10-11-21(32)19(3)20-12-15-30(7)27-23(35-9)16-24-28(4,5)25(34)13-14-29(24,6)26(27)22(33)17-31(20,30)8/h10,19-25,32-34H,11-17H2,1-9H3/t19-,20+,21+,22+,23-,24-,25-,29-,30-,31+/m0/s1

> <INCHI_KEY>
ZHJPWFVAOZERDT-PNAUDPLSSA-N

> <FORMULA>
C31H52O4

> <MOLECULAR_WEIGHT>
488.753

> <EXACT_MASS>
488.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
58.29516388989473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,9S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-diol

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.579412093666667

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.363993365604426

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.555697867576619

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5453775319460649

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
143.91940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,9S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.820  -3.081   2.925  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.175  -2.423   1.842  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.546  -1.251   2.236  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.885  -1.712   2.829  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.007  -0.686   2.638  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.310  -1.010   3.475  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.981  -0.878   4.990  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.842  -2.448   3.287  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.414   0.037   3.148  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.671  -0.317   3.720  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.633   0.226   1.654  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.344   0.645   0.961  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.190  -0.382   1.103  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.527  -1.624   0.241  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.828   0.138   0.538  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.642  -0.310   1.043  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.676   0.216   0.452  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.970   1.532   1.240  0.00  0.00           C+0
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HETATM   20  C   UNK     0      -2.879  -0.060  -0.577  0.00  0.00           C+0
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HETATM   23  C   UNK     0      -1.553   1.566  -3.930  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.965   1.085  -3.180  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.337   0.984  -4.561  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.472   2.435  -2.623  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.840   3.662  -3.223  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.203   4.672  -2.598  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.627   5.815  -3.394  0.00  0.00           C+0
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HETATM   33  C   UNK     0       0.541   1.431  -1.373  0.00  0.00           C+0
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HETATM   49  H   UNK     0       5.132   1.010   3.572  0.00  0.00           H+0
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HETATM   51  H   UNK     0       6.394   1.003   1.499  0.00  0.00           H+0
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HETATM   85  H   UNK     0       0.745   1.536  -2.444  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.528   0.627  -1.433  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.985   2.623   0.494  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    4   16    2   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    6   13    4   42                                             
CONECT    6    8    5    9    7                                             
CONECT    7    6   43   44   45                                             
CONECT    8    6   46   47   48                                             
CONECT    9    6   11   10   49                                             
CONECT   10    9   50                                                       
CONECT   11   12    9   51   52                                             
CONECT   12   13   11   53   54                                             
CONECT   13   12   14    5   15                                             
CONECT   14   13   55   56   57                                             
CONECT   15   16   13   34                                                  
CONECT   16   17    3   15                                                  
CONECT   17   31   16   19   18                                             
CONECT   18   17   58   59   60                                             
CONECT   19   17   20   61   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   20   31   22   65                                             
CONECT   22   21   23   24   66                                             
CONECT   23   22   67   68   69                                             
CONECT   24   22   26   25   70                                             
CONECT   25   24   71                                                       
CONECT   26   24   27   72   73                                             
CONECT   27   26   28   74                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   75   76   77                                             
CONECT   30   28   78   79   80                                             
CONECT   31   32   17   33   21                                             
CONECT   32   31   81   82   83                                             
CONECT   33   31   34   84   85                                             
CONECT   34   33   35   15   86                                             
CONECT   35   34   87                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
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    3.9810   -0.8784    4.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -2.4479    3.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    0.0373    3.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6714   -0.3171    3.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₄

Average Mass

488.7530 Da

Monoisotopic Mass

488.38656 Da

IUPAC Name

(2S,5S,7R,9S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-diol

Traditional Name

(2S,5S,7R,9S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([C@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H52O4/c1-18(2)10-11-21(32)19(3)20-12-15-30(7)27-23(35-9)16-24-28(4,5)25(34)13-14-29(24,6)26(27)22(33)17-31(20,30)8/h10,19-25,32-34H,11-17H2,1-9H3/t19-,20+,21+,22+,23-,24-,25-,29-,30-,31+/m0/s1

InChI Key

ZHJPWFVAOZERDT-PNAUDPLSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Inonotus obliquus	JEOL database	Handa, N., et al, Phytochem. Lett. 5, 480 (2012)

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	5.12	ALOGPS
logP	4.58	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	143.92 m³·mol⁻¹	ChemAxon
Polarizability	58.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Handa, N., et al. (2012). Handa, N., et al, Phytochem. Lett. 5, 480 (2012). Phytochem..

Showing NP-Card for methoxyinonotsutriol (NP0041673)

MOL for NP0041673 (methoxyinonotsutriol)

3D MOL for NP0041673 (methoxyinonotsutriol)

3D SDF for NP0041673 (methoxyinonotsutriol)

3D-SDF for NP0041673 (methoxyinonotsutriol)

PDB for NP0041673 (methoxyinonotsutriol)

3D PDB for NP0041673 (methoxyinonotsutriol)

SMILES for NP0041673 (methoxyinonotsutriol)

INCHI for NP0041673 (methoxyinonotsutriol)

Structure for NP0041673 (methoxyinonotsutriol)

3D Structure for NP0041673 (methoxyinonotsutriol)