NP-MRD: Showing NP-Card for Tinocrisposide C (NP0331661)

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Record Information

Version

2.0

Created at

2023-05-31 12:01:14 UTC

Updated at

2024-09-03 04:16:24 UTC

NP-MRD ID

NP0331661

Natural Product DOI

https://doi.org/10.57994/0652

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tinocrisposide C

Description

Tinocrisposide C belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Tinocrisposide C was first documented in 2023 (PMID: 37200063). Based on a literature review very few articles have been published on Tinocrisposide C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305312314012D          

 40 44  0  0  1  0            999 V2000
    2.2356   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.5835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9293    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    1.4036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5764    1.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    1.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4668    2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    3.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0980    4.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    4.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7623    5.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    6.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    4.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2232    5.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2893    3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    3.3078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8946    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    3.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288    3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    4.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    4.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    5.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    2.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    1.8908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0399    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.1427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7874    0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    1.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  2  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
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 13 34  1  6  0  0  0
 13 35  1  0  0  0  0
 35 36  1  6  0  0  0
 37 36  1  6  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END


  Mrv1652305312314012D          

 40 44  0  0  1  0            999 V2000
    2.2356   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.5835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9293    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    1.4036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5764    1.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    1.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4668    2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    3.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0980    4.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    4.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7623    5.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    6.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    4.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2232    5.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2893    3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    3.3078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8946    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    3.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288    3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    4.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    4.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    5.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    2.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    1.8908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0399    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.1427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7874    0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    1.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  2  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
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 13 34  1  6  0  0  0
 13 35  1  0  0  0  0
 35 36  1  6  0  0  0
 37 36  1  6  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC=C(C(=O)OC)[C@@]1(C)[C@@H]1C[C@@H](C(=O)O1)[C@@]2(C)CC([C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC(O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O12/c1-26(14-8-17(38-25(14)35)27(2)13(24(34)36-3)5-4-6-16(26)27)9-12(11-7-18(29)39-23(11)33)22-21(32)20(31)19(30)15(10-28)37-22/h5,7,12,14-22,28-32H,4,6,8-10H2,1-3H3/t12?,14-,15-,16+,17-,18?,19-,20+,21-,22+,26+,27+/m0/s1

> <INCHI_KEY>
ASNYBAHJQMSBMI-HHVLUKPJSA-N

> <FORMULA>
C27H36O12

> <MOLECULAR_WEIGHT>
552.573

> <EXACT_MASS>
552.220676599

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.02324099783127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2S,7R,8S,9R)-8-[2-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0^{2,7}]dodec-3-ene-3-carboxylate

> <JCHEM_LOGP>
-0.2947215736666678

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.65980069946701

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755455803371975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9788416517064356

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
131.2848

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S,7R,8S,9R)-8-[2-(5-hydroxy-2-oxo-5H-furan-3-yl)-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0^{2,7}]dodec-3-ene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-23         0                                  
HETATM    1  C   UNK     0       4.173  -0.450   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.227   1.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.468   0.178   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.300  -1.353   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.541  -2.264   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.373  -3.795   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.890  -1.972   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.878   0.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.046   2.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.805   3.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.395   2.620   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       2.943   2.107   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       3.303   3.706   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.605   4.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.543   6.068   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.845   6.890   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.783   8.429   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.085   9.252   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.023  10.791   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.660  11.507   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.448   8.536   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.750   9.359   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.510   6.997   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.873   6.281   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.208   6.175   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.270   4.636   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.180   6.784   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.799   6.101   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.723   7.204   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.800   6.981   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.439   8.567   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.957   8.307   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.060   9.383   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.790   5.158   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.773   3.529   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.941   1.754   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.925   0.266   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.470   0.771   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.957   2.223   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.573   2.392   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11   37                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   34   35                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   15   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   13                                                            
CONECT   35   13   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₁₂

Average Mass

552.5730 Da

Monoisotopic Mass

552.22068 Da

IUPAC Name

methyl (1S,2S,7R,8S,9R)-8-[2-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0^{2,7}]dodec-3-ene-3-carboxylate

Traditional Name

methyl (1S,2S,7R,8S,9R)-8-[2-(5-hydroxy-2-oxo-5H-furan-3-yl)-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0^{2,7}]dodec-3-ene-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC=C(C(=O)OC)[C@@]1(C)[C@@H]1C[C@@H](C(=O)O1)[C@@]2(C)CC([C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC(O)OC1=O

InChI Identifier

InChI=1S/C27H36O12/c1-26(14-8-17(38-25(14)35)27(2)13(24(34)36-3)5-4-6-16(26)27)9-12(11-7-18(29)39-23(11)33)22-21(32)20(31)19(30)15(10-28)37-22/h5,7,12,14-22,28-32H,4,6,8-10H2,1-3H3/t12?,14-,15-,16+,17-,18?,19-,20+,21-,22+,26+,27+/m0/s1

InChI Key

ASNYBAHJQMSBMI-HHVLUKPJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, CD₃OD, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
crispa		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Diterpene lactone
Long chain fatty alcohol
Fatty alcohol ester
Tricarboxylic acid or derivatives
Fatty alcohol
Caprolactone
Oxepane
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Gamma butyrolactone
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Dihydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.29	ChemAxon
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.28 m³·mol⁻¹	ChemAxon
Polarizability	55.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lam SH, Liu HK, Chung SY, Chang JL, Hong MX, Kuo SC, Liaw CC: Diterpenoids and Their Glycosides from the Stems of Tinospora crispa with Beta-Cell Protective Activity. J Nat Prod. 2023 Jun 23;86(6):1437-1448. doi: 10.1021/acs.jnatprod.3c00114. Epub 2023 May 18. [PubMed:37200063 ]

Showing NP-Card for Tinocrisposide C (NP0331661)

MOL for NP0331661 (Tinocrisposide C)

3D MOL for NP0331661 (Tinocrisposide C)

3D SDF for NP0331661 (Tinocrisposide C)

3D-SDF for NP0331661 (Tinocrisposide C)

PDB for NP0331661 (Tinocrisposide C)

3D PDB for NP0331661 (Tinocrisposide C)

SMILES for NP0331661 (Tinocrisposide C)

INCHI for NP0331661 (Tinocrisposide C)

Structure for NP0331661 (Tinocrisposide C)

3D Structure for NP0331661 (Tinocrisposide C)