NP-MRD: Showing NP-Card for (+)-2-O-Methylneovibsanin I (NP0071933)

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Record Information

Version

2.0

Created at

2022-04-28 17:19:18 UTC

Updated at

2022-04-28 17:19:18 UTC

NP-MRD ID

NP0071933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-2-O-Methylneovibsanin I

Description

2-O-Methylneovibsanin I belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. (+)-2-O-Methylneovibsanin I is found in Viburnum awabuki. Based on a literature review very few articles have been published on 2-O-Methylneovibsanin I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219192D          

 31 32  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756    3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    3.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 23  1  1  0  0  0
 23 24  1  0  0  0  0
  1 25  1  6  0  0  0
  1 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 69 70  0  0  0  0  0  0  0  0999 V2000
   -3.5184    2.9970    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    2.1681    1.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.9580   -0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5813    0.4879   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -0.1810   -0.5932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8882   -0.1443   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4960   -2.2434   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8733   -4.0829   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863   -3.1101   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -5.5069    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    0.5394    0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1156   -0.1325    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -0.5615    1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674   -1.1771    0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -1.6621    1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -1.5126    2.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -2.3065    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -2.4932    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821   -3.1661    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -2.0347   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    1.9067   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    2.5181   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    3.6281   -1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    3.4611   -1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    2.8868   -0.7245 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9852    4.0029    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    4.9881   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    6.1562    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    4.8903   -1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713    2.4982    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    3.9821    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    3.1195    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    2.5033   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -0.0585    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    0.3197   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754    0.7039   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -1.0619   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -0.0673   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -1.7894    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1964   -2.2003   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -1.6988   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -4.4161   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3178   -2.7170   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -3.5684    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219   -2.2911    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -6.0176   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556   -6.0239    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404   -5.5561    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.5432    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -0.2637   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.4212    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -2.6623    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188   -2.8525    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3803   -2.8518   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271   -4.2692    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -2.3130   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -0.9380   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -2.5642   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    4.6118   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725    3.4526   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    2.4472   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1376    3.5860    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    6.9994    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    6.5114    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    5.9955    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  5  7  1  0
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  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
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 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 29 30  1  0
 29 31  2  0
 24  3  1  0
 27 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  6
  4 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
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 12 50  1  0
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 13 52  1  1
 14 53  1  0
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 19 55  1  0
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 25 62  1  0
 25 63  1  0
 27 64  1  6
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
M  END


  Mrv1652304282219192D          

 31 32  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756    3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    3.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 22  1  0  0  0  0
  3 23  1  1  0  0  0
 23 24  1  0  0  0  0
  1 25  1  6  0  0  0
  1 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@](C)(CCC=C(C)C)[C@@H](\C=C\OC(=O)C=C(C)C)C2=C1CO[C@H]2CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23+,26-/m0/s1

> <INCHI_KEY>
OKVYNVXFESMJAD-RAJJPZKFSA-N

> <FORMULA>
C26H38O5

> <MOLECULAR_WEIGHT>
430.585

> <EXACT_MASS>
430.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.50440477691431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-en-1-yl)-3-(2-oxopropyl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl 3-methylbut-2-enoate

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.523494907666667

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.67067277804975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.87750343900329

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
125.35029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-en-1-yl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.925   8.233   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.143   5.874   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.887   4.729   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.333   7.338   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.797   3.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.074   4.919   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.613   4.865   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.429   6.171   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.968   6.117   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.784   7.423   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.691   4.758   0.000  0.00  0.00           C+0
CONECT    1    2    6   25   26                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    5   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17    4                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    3   24                                                       
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₅

Average Mass

430.5850 Da

Monoisotopic Mass

430.27192 Da

IUPAC Name

(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-en-1-yl)-3-(2-oxopropyl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl 3-methylbut-2-enoate

Traditional Name

(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-en-1-yl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl 3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@](C)(CCC=C(C)C)[C@@H](\C=C\OC(=O)C=C(C)C)C2=C1CO[C@H]2CC(C)=O

InChI Identifier

InChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23+,26-/m0/s1

InChI Key

OKVYNVXFESMJAD-RAJJPZKFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Viburnum awabuki	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
Fatty acid ester
Fatty acyl
Dihydrofuran
Enol ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.02	ALOGPS
logP	4.52	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	18.67	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	125.35 m³·mol⁻¹	ChemAxon
Polarizability	49.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031550

Chemspider ID

9537371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11362444

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-2-O-Methylneovibsanin I (NP0071933)

MOL for NP0071933 ((+)-2-O-Methylneovibsanin I)

3D MOL for NP0071933 ((+)-2-O-Methylneovibsanin I)

3D SDF for NP0071933 ((+)-2-O-Methylneovibsanin I)

3D-SDF for NP0071933 ((+)-2-O-Methylneovibsanin I)

PDB for NP0071933 ((+)-2-O-Methylneovibsanin I)

3D PDB for NP0071933 ((+)-2-O-Methylneovibsanin I)

SMILES for NP0071933 ((+)-2-O-Methylneovibsanin I)

INCHI for NP0071933 ((+)-2-O-Methylneovibsanin I)

Structure for NP0071933 ((+)-2-O-Methylneovibsanin I)

3D Structure for NP0071933 ((+)-2-O-Methylneovibsanin I)