NP-MRD: Showing NP-Card for Plaunol D (NP0052041)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-27 23:13:31 UTC

Updated at

2022-04-27 23:13:31 UTC

NP-MRD ID

NP0052041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Plaunol D

Description

Plaunol D belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Plaunol D is found in Croton columnaris and Croton sublyratus. Based on a literature review very few articles have been published on Plaunol D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282201132D          

 27 31  0  0  1  0            999 V2000
    3.5129   -0.8495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8496   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -0.8447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6572   -1.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4575   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -1.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6088   -2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7053   -0.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -2.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -3.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -3.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1903    0.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    0.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -0.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
 23 26  1  6  0  0  0
  1 27  1  1  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.0000    2.8411    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    1.9677    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    2.4761   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    1.8669    0.2442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4994    2.1391   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    0.9708   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868    0.8434   -0.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -0.1595   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -1.4154   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -2.3232   -0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0522   -3.2463   -1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -1.6597   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -0.1549   -0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1823    0.5129    0.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5440   -0.0303    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    0.1261   -1.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3391   -0.4406   -2.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -0.5101   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    0.1644   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -0.7785   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843   -1.9432   -1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -1.8353   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    0.2870    2.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8786    1.0907    2.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    0.7304    2.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.0050    1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    0.3885    0.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9027    2.5944    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    3.8842    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    2.2239   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    3.5734   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    2.3596    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -1.8187   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -2.9424    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -3.9960   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -2.0780   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -1.9167    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    0.0915   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    0.4680    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -1.1049    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.1973   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.3925   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919    1.2061   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963   -0.5986   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743   -2.6417   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -0.7311    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.5872    3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.0898    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    0.2119    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
 14 15  1  6
 14 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 27 26  1  1
 27  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 16 18  1  0
 18 22  2  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
  2 14  1  0
 19 18  1  0
 13 14  1  0
  8 27  1  0
 13 27  1  0
 17 42  1  0
 16 41  1  6
 15 39  1  0
 15 40  1  0
 23 46  1  6
 24 47  1  0
 26 48  1  0
 26 49  1  0
  4 32  1  1
  3 30  1  0
  3 31  1  0
  1 28  1  0
  1 29  1  0
  9 33  1  0
 10 34  1  1
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  6
 22 45  1  0
 20 44  1  0
 19 43  1  0
M  END


  Mrv1652304282201132D          

 27 31  0  0  1  0            999 V2000
    3.5129   -0.8495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8496   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -0.8447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6572   -1.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4575   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -1.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6088   -2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7053   -0.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -2.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -3.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -3.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1903    0.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    0.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -0.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
 23 26  1  6  0  0  0
  1 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0052041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H](C[C@@]12[C@@H](O)OC[C@]34[C@@H](CC1=C)OC(=O)C3=C[C@@H](O)C[C@H]24)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1

> <INCHI_KEY>
PNFZVLPHKKVBRI-NZMLQMEOSA-N

> <FORMULA>
C20H22O7

> <MOLECULAR_WEIGHT>
374.389

> <EXACT_MASS>
374.136553048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.68887632043442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,4S,9R,12S,13S)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo[7.6.0.0^{1,6}.0^{2,12}]pentadec-5-en-7-one

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.17097584300000024

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.934279865727827

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884444960504604

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8728107872635418

> <JCHEM_POLAR_SURFACE_AREA>
109.36000000000001

> <JCHEM_REFRACTIVITY>
92.9776

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,9R,12S,13S)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo[7.6.0.0^{1,6}.0^{2,12}]pentadec-5-en-7-one

> <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       6.557  -1.586   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.319  -0.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.631  -0.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.804  -1.577   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.960  -2.905   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.454  -3.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.827  -2.348   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.870  -4.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.620  -5.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.156  -3.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.516  -2.481   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.316  -1.349   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.030   0.043   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.383   1.440   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.159  -3.122   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.154  -4.662   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.121  -5.804   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.486  -5.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.643  -6.968   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.148  -7.292   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.922  -5.961   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.894  -4.814   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.800  -0.727   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.955   0.535   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.421   0.189   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.023   0.209   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.751  -0.613   0.000  0.00  0.00           O+0
CONECT    1    2    6   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   11   25                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   15   23                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23    7   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24    4                                                       
CONECT   26   23                                                            
CONECT   27    1                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₇

Average Mass

374.3890 Da

Monoisotopic Mass

374.13655 Da

IUPAC Name

(1R,2S,4S,9R,12S,13S)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo[7.6.0.0^{1,6}.0^{2,12}]pentadec-5-en-7-one

Traditional Name

(1R,2S,4S,9R,12S,13S)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo[7.6.0.0^{1,6}.0^{2,12}]pentadec-5-en-7-one

CAS Registry Number

Not Available

SMILES

O[C@@H](C[C@@]12[C@@H](O)OC[C@]34[C@@H](CC1=C)OC(=O)C3=C[C@@H](O)C[C@H]24)C1=COC=C1

InChI Identifier

InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1

InChI Key

PNFZVLPHKKVBRI-NZMLQMEOSA-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
Croton columnaris	Plant	KNApSAcK
Croton sublyratus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Gamma butyrolactone
Oxane
Furan
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Aromatic alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxanes (CHEBI:8266 )
Clerodanes (C09168 )

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	0.56	ALOGPS
logP	0.17	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.98 m³·mol⁻¹	ChemAxon
Polarizability	36.69 Å³	ChemAxon
Number of Rings	5	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

C00003472

Chemspider ID

30791192

KEGG Compound ID

C09168

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5462427

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Plaunol D (NP0052041)

MOL for NP0052041 (Plaunol D)

3D MOL for NP0052041 (Plaunol D)

3D SDF for NP0052041 (Plaunol D)

3D-SDF for NP0052041 (Plaunol D)

PDB for NP0052041 (Plaunol D)

3D PDB for NP0052041 (Plaunol D)

SMILES for NP0052041 (Plaunol D)

INCHI for NP0052041 (Plaunol D)

Structure for NP0052041 (Plaunol D)

3D Structure for NP0052041 (Plaunol D)