NP-MRD: Showing NP-Card for Isomahubanolide 23 (NP0081611)

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Record Information

Version

2.0

Created at

2022-04-29 02:37:19 UTC

Updated at

2022-04-29 02:37:19 UTC

NP-MRD ID

NP0081611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isomahubanolide 23

Description

Isomahubannolide-23 belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms. Isomahubanolide 23 is found in Cinnamomum reticulatum, Lindera glauca and Machilus wangchiana. Isomahubanolide 23 was first documented in 2009 (PMID: 19916529). Based on a literature review very few articles have been published on Isomahubannolide-23.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204372D          

 26 26  0  0  1  0            999 V2000
   -5.1252    2.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    2.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2320    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    2.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    3.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  6  0  0  0
M  END

     RDKit          3D

 66 66  0  0  0  0  0  0  0  0999 V2000
   -8.2222   -1.0671    4.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5823   -1.2852    2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672   -2.4912    2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2281   -2.2786    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -3.1276    0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261   -0.8111    1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -0.2168    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334    1.2390    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    1.6729    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    1.1422    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    1.5424   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    0.9103   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.2813   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    0.6770   -3.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    1.1348   -2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.5445   -2.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.9584   -2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -1.4809   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861   -0.9940   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422   -1.3924   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5254   -0.9077   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -1.3327    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -1.0621    2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432    0.3983    2.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807   -0.2221    1.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1884   -0.0433    0.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4996   -1.8571    4.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876   -0.0636    4.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606   -0.8796    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232    1.6664   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7794    1.6668    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209    1.2962    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555    2.7800    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    1.5099    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.0349    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    2.6092   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036    1.1392   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.1763   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    1.4314   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    2.3822   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.9413   -3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    0.9366   -4.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -0.4468   -3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    0.8577   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    2.2361   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    0.9084   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698    0.9105   -3.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -1.3387   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255   -1.2341   -3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -2.5873   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.1266   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -1.4416    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.1147   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -2.5349   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508   -1.1756   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547   -1.1345   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.2440   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126   -0.9414    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093   -2.4558    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -1.3213    3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -1.6761    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    0.4771    3.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    0.6558    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    1.0567    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9835    0.7330    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9865   -0.5400    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6 25  1  0
 25 26  1  0
 25  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 23 60  1  0
 23 61  1  0
 22 58  1  0
 22 59  1  0
 21 56  1  0
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 18 50  1  0
 18 51  1  0
 17 48  1  0
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 13 41  1  0
 12 38  1  0
 12 39  1  0
 11 36  1  0
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 10 34  1  0
 10 35  1  0
  9 32  1  0
  9 33  1  0
  8 30  1  0
  8 31  1  0
  7 29  1  0
 25 65  1  1
 26 66  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1652304292204372D          

 26 26  0  0  1  0            999 V2000
   -5.1252    2.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    2.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2320    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    2.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    3.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC\C=C1/[C@@H](O)C(=C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m0/s1

> <INCHI_KEY>
SQZLNCJQWPKOOM-KGAYOUTBSA-N

> <FORMULA>
C23H40O3

> <MOLECULAR_WEIGHT>
364.57

> <EXACT_MASS>
364.297745148

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.65231721227847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
7.6351355980000015

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.968293103937235

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.379884274877147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6642440151797535

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
109.94569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -9.567   5.346   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.193   6.753   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.061   5.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.900   3.494   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.566   2.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.232   3.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.899   2.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.565   3.494   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.231   2.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.102   3.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.436   2.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.770   3.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.103   2.724   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.437   3.494   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.771   2.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.104   3.494   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.438   2.724   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.772   3.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.106   2.724   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.439   3.494   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.773   2.724   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.107   3.494   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.307   2.868   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.627   1.361   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.337   4.012   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.916   6.056   0.000  0.00  0.00           O+0
CONECT    1    2    3   25                                                  
CONECT    2    1                                                            
CONECT    3    1    4   26                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    4   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    1                                                       
CONECT   26    3                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₀O₃

Average Mass

364.5700 Da

Monoisotopic Mass

364.29775 Da

IUPAC Name

(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one

Traditional Name

(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC\C=C1/[C@@H](O)C(=C)OC1=O

InChI Identifier

InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m0/s1

InChI Key

SQZLNCJQWPKOOM-KGAYOUTBSA-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
Cinnamomum reticulatum	LOTUS Database	35616633
Lindera glauca	LOTUS Database	35616633
Machilus wangchiana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxolanes

Sub Class

Not Available

Direct Parent

Oxolanes

Alternative Parents

Substituents

Enol ester
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.29	ALOGPS
logP	7.64	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	109.95 m³·mol⁻¹	ChemAxon
Polarizability	47.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24660094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46237230

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng W, Zhu C, Xu W, Fan X, Yang Y, Li Y, Chen X, Wang W, Shi J: Chemical constituents of the bark of Machilus wangchiana and their biological activities. J Nat Prod. 2009 Dec;72(12):2145-52. doi: 10.1021/np900504a. [PubMed:19916529 ]

Showing NP-Card for Isomahubanolide 23 (NP0081611)

MOL for NP0081611 (Isomahubanolide 23)

3D MOL for NP0081611 (Isomahubanolide 23)

3D SDF for NP0081611 (Isomahubanolide 23)

3D-SDF for NP0081611 (Isomahubanolide 23)

PDB for NP0081611 (Isomahubanolide 23)

3D PDB for NP0081611 (Isomahubanolide 23)

SMILES for NP0081611 (Isomahubanolide 23)

INCHI for NP0081611 (Isomahubanolide 23)

Structure for NP0081611 (Isomahubanolide 23)

3D Structure for NP0081611 (Isomahubanolide 23)