NP-MRD: Showing NP-Card for Cudraxanthone C (NP0076376)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 21:31:05 UTC

Updated at

2022-04-28 21:31:05 UTC

NP-MRD ID

NP0076376

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cudraxanthone C

Description

Cudraxanthone C belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Cudraxanthone C is found in Cudrania tricuspidata . Cudraxanthone C was first documented in 2004 (PMID: 14984084). Based on a literature review a small amount of articles have been published on cudraxanthone C (PMID: 16595932) (PMID: 17608532).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223312D          

 30 32  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.0625    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  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
  4 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 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
 17 19  1  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 23  2  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    5.4399   -1.6386    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -1.1277    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    0.2096   -0.2076 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9805   -0.0541   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    0.7935   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    1.0669    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    2.2573    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    2.7339    1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    3.0778    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    2.6643    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    3.4330    1.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    1.4573    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.9597    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    1.6616    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -0.2345    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -0.6747    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    0.1015    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    0.9013   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    0.8137   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551   -0.0961   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124    1.6548   -1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.9091   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -2.4326   -0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -3.2665    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -2.6460   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -3.8636   -1.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -2.1636   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -0.9441   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -0.4797   -0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    0.6660    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -2.6327    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -1.1305    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.7143    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    0.4003   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    0.4016   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -1.1228   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    1.7185   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    0.0391   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    0.8541    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568    3.6073    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    4.0272    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    4.3188    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -0.7441    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    0.5304    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    1.6091   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000    0.2858   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709   -0.0509    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630   -1.1443   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2858    2.3906   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213    0.9977   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046    2.2067   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -3.2808    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -4.3149   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -2.9733    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -4.4774   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.7220   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
  6  3  1  0
  3  4  1  6
  3  5  1  0
  3  2  1  0
  2  1  2  3
 16 22  1  0
 15 28  1  0
 12 30  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
  8 40  1  0
  9 41  1  0
 11 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  2 33  1  0
  1 31  1  0
  1 32  1  0
M  END


  Mrv1652304282223312D          

 30 32  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.0625    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  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
  4 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 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
 17 19  1  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 23  2  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2OC3=C(C(O)=CC(O)=C3C(=O)C2=C1CC=C(C)C)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O6/c1-7-24(4,5)20-15(26)10-14(25)19-21(28)18-13(9-8-12(2)3)22(29-6)16(27)11-17(18)30-23(19)20/h7-8,10-11,25-27H,1,9H2,2-6H3

> <INCHI_KEY>
ZTYHIXDBHBLOBX-UHFFFAOYSA-N

> <FORMULA>
C24H26O6

> <MOLECULAR_WEIGHT>
410.466

> <EXACT_MASS>
410.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21885698834279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.955476938333334

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.941821837533301

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.213806775766236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.745226069266996

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
116.77599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)xanthen-9-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       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.208   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.128   3.850   0.000  0.00  0.00           C+0
CONECT    1    2    6   23                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    4                                                       
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13                                                            
CONECT   15    8   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    2   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22    1   24                                                  
CONECT   24   23                                                            
CONECT   25   21                                                            
CONECT   26   20   27   29   30                                             
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₆

Average Mass

410.4660 Da

Monoisotopic Mass

410.17294 Da

IUPAC Name

3,6,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one

Traditional Name

3,6,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)xanthen-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2OC3=C(C(O)=CC(O)=C3C(=O)C2=C1CC=C(C)C)C(C)(C)C=C

InChI Identifier

InChI=1S/C24H26O6/c1-7-24(4,5)20-15(26)10-14(25)19-21(28)18-13(9-8-12(2)3)22(29-6)16(27)11-17(18)30-23(19)20/h7-8,10-11,25-27H,1,9H2,2-6H3

InChI Key

ZTYHIXDBHBLOBX-UHFFFAOYSA-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
Maclura tricuspidata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

8-prenylated xanthones

Alternative Parents

Substituents

8-prenylated xanthone
Chromone
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Polyol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.47	ALOGPS
logP	5.96	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.78 m³·mol⁻¹	ChemAxon
Polarizability	44.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

C00038880

Chemspider ID

23264278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44405862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

An RB, Sohn DH, Kim YC: Hepatoprotective compounds of the roots of Cudrania tricuspidata on tacrine-induced cytotoxicity in Hep G2 cells. Biol Pharm Bull. 2006 Apr;29(4):838-40. doi: 10.1248/bpb.29.838. [PubMed:16595932 ]
Hwang JH, Hong SS, Han XH, Hwang JS, Lee D, Lee H, Yun YP, Kim Y, Ro JS, Hwang BY: Prenylated xanthones from the root bark of Cudrania tricuspidata. J Nat Prod. 2007 Jul;70(7):1207-9. doi: 10.1021/np070059k. Epub 2007 Jul 4. [PubMed:17608532 ]
Ee GC, Ng KN, Taufiq-Yap YH, Rahmani M, Ali AM, Muse R: Mucigerin, a new coumarin from Calophyllum mucigerum (Guttiferae). Nat Prod Res. 2004 Apr;18(2):123-8. doi: 10.1080/1478641031000149876. [PubMed:14984084 ]

Showing NP-Card for Cudraxanthone C (NP0076376)

MOL for NP0076376 (Cudraxanthone C)

3D MOL for NP0076376 (Cudraxanthone C)

3D SDF for NP0076376 (Cudraxanthone C)

3D-SDF for NP0076376 (Cudraxanthone C)

PDB for NP0076376 (Cudraxanthone C)

3D PDB for NP0076376 (Cudraxanthone C)

SMILES for NP0076376 (Cudraxanthone C)

INCHI for NP0076376 (Cudraxanthone C)

Structure for NP0076376 (Cudraxanthone C)

3D Structure for NP0076376 (Cudraxanthone C)