NP-MRD: Showing NP-Card for (−)-Pleionol (NP0331630)

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Record Information

Version

2.0

Created at

2023-05-17 12:00:11 UTC

Updated at

2024-09-03 04:16:19 UTC

NP-MRD ID

NP0331630

Natural Product DOI

https://doi.org/10.57994/0618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(−)-Pleionol

Description

Pleionol belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. Based on a literature review very few articles have been published on Pleionol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201552D          

 28 31  0  0  0  0            999 V2000
    2.3747    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    2.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    3.6320    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 16 24  1  0  0  0  0
  6 24  1  0  0  0  0
  5 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.7766   -0.2917    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -0.4224   -0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -0.3554   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -0.1495   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -0.0639   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    0.1741    0.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5298    1.5857    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    2.4221   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    3.7924   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    4.3788    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    5.7601    0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    3.5583    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341    2.1953    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    1.5929    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007    0.6348    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.5577    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.6658    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -2.9072   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -3.9750   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -3.0915   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -2.0452    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -2.2440   -0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -3.5325   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.7765    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -0.1917   -1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -0.3960   -2.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -0.4775   -2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -0.6837   -3.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.3697    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -1.0295    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    0.7350    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.0457    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.1084    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    2.0043   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    4.4067   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    6.2480    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    4.0816    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    2.3511    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036    1.0186    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    0.3348    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    1.1683   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -1.4909    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -4.5290    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -4.0693   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -3.9396   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -3.4281   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -4.2372    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.1289   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -0.4954   -3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -0.7439   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 27  3  1  0
 24  6  1  0
 13  7  1  0
 24 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
 25 48  1  0
 26 49  1  0
 28 50  1  0
  6 33  1  1
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
M  END


  Mrv1652309042201552D          

 28 31  0  0  0  0            999 V2000
    2.3747    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    2.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    3.6320    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 16 24  1  0  0  0  0
  6 24  1  0  0  0  0
  5 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1C2=CC=C(O)C=C2CCC2=CC(O)=CC(OC)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O5/c1-27-20-11-15(5-8-19(20)26)22-18-7-6-16(24)9-13(18)3-4-14-10-17(25)12-21(28-2)23(14)22/h5-12,22,24-26H,3-4H2,1-2H3

> <INCHI_KEY>
LOCDKOPDFUVBHW-UHFFFAOYSA-N

> <FORMULA>
C23H22O5

> <MOLECULAR_WEIGHT>
378.424

> <EXACT_MASS>
378.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.10678964446666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-4-methoxytricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-6,13-diol

> <JCHEM_LOGP>
4.822941291666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.881516856745684

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.361437116052587

> <JCHEM_PKA_STRONGEST_BASIC>
-4.567433322485504

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
107.5881

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-4-methoxytricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-6,13-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       4.433   6.780   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.433   5.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.766   4.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.766   2.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.100   2.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.100   0.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.488  -0.048   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.617   0.999   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.088   0.545   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.431  -0.956   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.902  -1.410   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.302  -2.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.830  -1.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.870  -2.754   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.330  -2.754   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.370  -1.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.898  -2.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.770  -0.956   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.298  -1.410   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.112   0.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.584   0.999   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.926   2.500   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.798   3.548   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.713  -0.048   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.434   2.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.434   4.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.100   5.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.100   6.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   16    6                                                  
CONECT   25    5   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    3   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₅

Average Mass

378.4240 Da

Monoisotopic Mass

378.14672 Da

IUPAC Name

2-(4-hydroxy-3-methoxyphenyl)-4-methoxytricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-6,13-diol

Traditional Name

2-(4-hydroxy-3-methoxyphenyl)-4-methoxytricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-6,13-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1C2=CC=C(O)C=C2CCC2=CC(O)=CC(OC)=C12

InChI Identifier

InChI=1S/C23H22O5/c1-27-20-11-15(5-8-19(20)26)22-18-7-6-16(24)9-13(18)3-4-14-10-17(25)12-21(28-2)23(14)22/h5-12,22,24-26H,3-4H2,1-2H3

InChI Key

LOCDKOPDFUVBHW-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.82	ChemAxon
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.59 m³·mol⁻¹	ChemAxon
Polarizability	40.11 Å³	ChemAxon
Number of Rings	4	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

C00049265

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102316537

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1021/acs.jnatprod.2c00830

Showing NP-Card for (−)-Pleionol (NP0331630)

MOL for NP0331630 ((−)-Pleionol)

3D MOL for NP0331630 ((−)-Pleionol)

3D SDF for NP0331630 ((−)-Pleionol)

3D-SDF for NP0331630 ((−)-Pleionol)

PDB for NP0331630 ((−)-Pleionol)

3D PDB for NP0331630 ((−)-Pleionol)

SMILES for NP0331630 ((−)-Pleionol)

INCHI for NP0331630 ((−)-Pleionol)

Structure for NP0331630 ((−)-Pleionol)

3D Structure for NP0331630 ((−)-Pleionol)