NP-MRD: Showing NP-Card for cinncassiol a (NP0288638)

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Record Information

Version

2.0

Created at

2022-09-09 18:25:13 UTC

Updated at

2022-09-09 18:25:14 UTC

NP-MRD ID

NP0288638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cinncassiol a

Description

Cinncassiol A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. cinncassiol a is found in Cinnamomum aromaticum. Based on a literature review very few articles have been published on Cinncassiol A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220252D          

 27 30  0  0  1  0            999 V2000
    3.5298   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751    1.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    1.6890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5691    2.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    2.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1614    3.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    2.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.6369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3634    0.2909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2886   -0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    0.7664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0596    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    1.4585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9735    1.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    0.9101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7624    0.0951    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 17 26  1  0  0  0  0
  2 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
   -1.6652    2.4914    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.0343    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.1661   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912    0.4771   -0.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8401    0.0795   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -0.2470    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255    0.0906    1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -1.2172    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -1.1492    0.7541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7014   -1.6880    2.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -1.8048    0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0214   -3.1333    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -2.0307   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -0.7605   -2.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -0.7083   -3.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.4080   -1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    0.4815   -0.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7744    1.7213    0.1078 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1859    2.7293   -0.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.5799   -0.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1817    1.7798    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    0.2697   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509   -0.9264   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -0.7694    0.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8254   -0.6432    1.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    0.3407    0.8319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1485    0.6748    2.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    3.0282    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    2.9173   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    2.6698    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    1.5649   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699    0.5340   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    0.4060   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -1.0240   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -1.3290    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213    0.1001   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789    1.0520    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -1.8522    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -1.6376   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -1.0884    2.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -3.9243   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -3.0601    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -3.4892    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -2.8263   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -2.4167   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    2.1137    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    3.6039   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    2.3727   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    1.3613    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299    1.3042    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255    2.8685    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    0.1950   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    0.2889   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.8209   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -0.9868    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.1056    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.9345    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  0
  6  7  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 26  1  0
 26 27  1  1
 26  9  1  0
  9 10  1  1
  9  8  1  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
  8  3  1  0
 24 11  1  0
 17 26  1  0
 24 17  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  4 31  1  6
  6 35  1  0
  6 36  1  0
  7 37  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 27 57  1  0
 10 40  1  0
  8 38  1  0
  8 39  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 18 46  1  1
 19 47  1  0
 20 48  1  6
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
M  END


  Mrv1652309092220252D          

 27 30  0  0  1  0            999 V2000
    3.5298   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751    1.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    1.6890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5691    2.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    2.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1614    3.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    2.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.6369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3634    0.2909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2886   -0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    0.7664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0596    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    1.4585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9735    1.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    0.9101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7624    0.0951    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 17 26  1  0  0  0  0
  2 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0288638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)C1=C(C)[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)O[C@@]22[C@H](O)[C@@H](C)CC[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11?,15+,16-,17-,18+,19+,20+/m0/s1

> <INCHI_KEY>
WIFHAKQJYHVTQK-TZKDRYALSA-N

> <FORMULA>
C20H30O7

> <MOLECULAR_WEIGHT>
382.453

> <EXACT_MASS>
382.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.461546795388024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6R,7R,8S,11S,12R)-2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0^{1,8}.0^{2,6}]pentadec-3-en-14-one

> <JCHEM_LOGP>
-0.9168906383333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.992129708199734

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88764406367865

> <JCHEM_PKA_STRONGEST_BASIC>
-1.667969900893468

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
95.05329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6R,7R,8S,11S,12R)-2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0^{1,8}.0^{2,6}]pentadec-3-en-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       6.589  -0.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.622   0.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.887   1.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.341   1.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.629  -0.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.508   2.143   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.220   3.656   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.443   3.120   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.904   3.153   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.662   4.493   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.083   4.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.901   5.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.553   4.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.268   3.443   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.011   4.045   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.638   2.007   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.943   1.189   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.545   0.543   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.405  -0.991   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.287   1.431   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.111   0.785   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.426   2.964   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.824   3.610   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.083   2.723   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.551   2.257   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.396   1.699   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.157   0.178   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   11   26                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   24                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   24   26                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   11   17   25                                             
CONECT   25   24                                                            
CONECT   26   17    2    9   27                                             
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₇

Average Mass

382.4530 Da

Monoisotopic Mass

382.19915 Da

IUPAC Name

(1R,2R,6R,7R,8S,11S,12R)-2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0^{1,8}.0^{2,6}]pentadec-3-en-14-one

Traditional Name

(1R,2R,6R,7R,8S,11S,12R)-2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0^{1,8}.0^{2,6}]pentadec-3-en-14-one

CAS Registry Number

Not Available

SMILES

CC(CO)C1=C(C)[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)O[C@@]22[C@H](O)[C@@H](C)CC[C@]12O

InChI Identifier

InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11?,15+,16-,17-,18+,19+,20+/m0/s1

InChI Key

WIFHAKQJYHVTQK-TZKDRYALSA-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, 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

Species Name	Source	Reference
Cinnamomum aromaticum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Caprolactone
Delta valerolactone
Delta_valerolactone
Oxepane
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

sesquiterpenoid (CHEBI:81241 )

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	-0.92	ChemAxon
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.05 m³·mol⁻¹	ChemAxon
Polarizability	39.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00055020

Chemspider ID

30791608

KEGG Compound ID

C17645

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173967

PDB ID

Not Available

ChEBI ID

81241

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for cinncassiol a (NP0288638)

MOL for NP0288638 (cinncassiol a)

3D MOL for NP0288638 (cinncassiol a)

3D SDF for NP0288638 (cinncassiol a)

3D-SDF for NP0288638 (cinncassiol a)

PDB for NP0288638 (cinncassiol a)

3D PDB for NP0288638 (cinncassiol a)

SMILES for NP0288638 (cinncassiol a)

INCHI for NP0288638 (cinncassiol a)

Structure for NP0288638 (cinncassiol a)

3D Structure for NP0288638 (cinncassiol a)