NP-MRD: Showing NP-Card for Cucurbitarin D (NP0014410)

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Record Information

Version

1.0

Created at

2021-01-05 23:35:05 UTC

Updated at

2021-07-15 17:17:13 UTC

NP-MRD ID

NP0014410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cucurbitarin D

Provided By

NPAtlas

Description

Cucurbitarin D is found in Unknown sp. KC871044.1. It was first documented in 2015 (PMID: 26172329). Based on a literature review a significant number of articles have been published on Cucurbitarin D (PMID: 34607398) (PMID: 34606198) (PMID: 34607343) (PMID: 34607305).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119553D          

 32 34  0  0  0  0            999 V2000
    1.4455    0.9202   -2.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.8006   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.4559   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.1401   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.2549   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -0.3272   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.6954   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347   -1.0030    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -0.9357    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.5652    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.2563    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -0.1730    1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    1.0001   -0.3993 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0155    2.3190    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    0.4386   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.2837    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.8373    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -0.5239    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -1.4153    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.9122   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    0.4548   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.0914   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -0.7520   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -1.2892    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.1751    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.5333    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    2.8005   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    2.3725    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5388    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -0.8707    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -2.4614   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -1.6396   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 21  1  0  0  0  0
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 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.4455    0.9202   -2.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.8006   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.4559   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.1401   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.2549   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -0.3272   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.6954   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347   -1.0030    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -0.9357    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.5652    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.2563    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0889    1.0001   -0.3993 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0155    2.3190    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    0.4386   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.2837    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.8373    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -0.5239    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -1.4153    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.9122   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    0.4548   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.0914   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -0.7520   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -1.2892    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.1751    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.5333    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    2.8005   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    2.3725    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5388    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -0.8707    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -2.4614   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -1.6396   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  4 11  1  0
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 13  2  1  0
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 10  5  1  0
  3 21  1  0
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 14 27  1  0
 16 28  1  0
 17 29  1  0
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 19 31  1  0
 20 32  1  0
M  END


  Mrv1652306242119553D          

 32 34  0  0  0  0            999 V2000
    1.4455    0.9202   -2.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.8006   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.4559   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.1401   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.2549   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -0.3272   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.6954   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347   -1.0030    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -0.9357    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.5652    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.2563    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -0.1730    1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    1.0001   -0.3993 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0155    2.3190    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    0.4386   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.2837    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.8373    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -0.5239    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -1.4153    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.9122   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1693   -2.4614   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -1.6396   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  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
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 13  2  1  0  0  0  0
 20 15  1  0  0  0  0
 10  5  1  0  0  0  0
  3 21  1  0  0  0  0
  6 22  1  0  0  0  0
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 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C(=O)C([H])=C(C1=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O3/c18-15-11-14(12-7-3-1-4-8-12)16(19)17(15,20)13-9-5-2-6-10-13/h1-11,20H/t17-/m1/s1

> <INCHI_KEY>
ZCZJAKADADUCSP-QGZVFWFLSA-N

> <FORMULA>
C17H12O3

> <MOLECULAR_WEIGHT>
264.28

> <EXACT_MASS>
264.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.40692040320831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-hydroxy-2,4-diphenylcyclopent-4-ene-1,3-dione

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.4872712576666673

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.670052254938717

> <JCHEM_PKA_STRONGEST_BASIC>
-4.692719143689804

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
75.77720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-2,4-diphenylcyclopent-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.4455    0.9202   -2.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.8006   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.4559   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.1401   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.2549   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -0.3272   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1347   -1.0030    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -0.9357    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.5652    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0889    1.0001   -0.3993 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7437    0.8373    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -0.5239    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -1.4153    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.9122   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6126   -0.7520   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -1.2892    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.1751    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.5333    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    2.8005   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    2.3725    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5388    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -0.8707    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -2.4614   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -1.6396   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13  2  1  0
 20 15  1  0
 10  5  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       1.446   0.920  -2.800  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.677   0.801  -1.808  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.738   0.456  -1.768  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.138   0.140  -0.549  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.514  -0.255  -0.178  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.519  -0.327  -1.111  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.822  -0.695  -0.791  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.135  -1.003   0.509  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.146  -0.936   1.449  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.837  -0.565   1.123  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.005   0.256   0.310  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.142  -0.173   1.478  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.089   1.000  -0.399  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.016   2.319   0.007  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.414   0.439  -0.167  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.459   1.284   0.120  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.744   0.837   0.354  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.960  -0.524   0.289  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.941  -1.415   0.004  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.664  -0.912  -0.223  0.00  0.00           C+0
HETATM   21  H   UNK     0      -1.405   0.455  -2.642  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.300  -0.091  -2.136  0.00  0.00           H+0
HETATM   23  H   UNK     0      -5.613  -0.752  -1.527  0.00  0.00           H+0
HETATM   24  H   UNK     0      -6.148  -1.289   0.757  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.370  -1.175   2.486  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.117  -0.533   1.905  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.385   2.801  -0.574  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.316   2.373   0.178  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.532   1.539   0.575  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.972  -0.871   0.474  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.169  -2.461  -0.032  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.874  -1.640  -0.447  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9    5   26                                                  
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15    2                                             
CONECT   14   13   27                                                       
CONECT   15   13   16   20                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   15   32                                                  
CONECT   21    3                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   14                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

RDKit          3D

32 34  0  0  0  0  0  0  0  0999 V2000
    1.4455    0.9202   -2.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.8006   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.4559   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.1401   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.2549   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -0.3272   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.6954   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347   -1.0030    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -0.9357    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.5652    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.2563    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -0.1730    1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    1.0001   -0.3993 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0155    2.3190    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    0.4386   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.2837    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.8373    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -0.5239    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -1.4153    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.9122   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    0.4548   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.0914   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -0.7520   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -1.2892    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.1751    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.5333    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    2.8005   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    2.3725    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5388    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -0.8707    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -2.4614   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -1.6396   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13  2  1  0
 20 15  1  0
 10  5  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂O₃

Average Mass

264.2800 Da

Monoisotopic Mass

264.07864 Da

IUPAC Name

(2R)-2-hydroxy-2,4-diphenylcyclopent-4-ene-1,3-dione

Traditional Name

(2R)-2-hydroxy-2,4-diphenylcyclopent-4-ene-1,3-dione

CAS Registry Number

Not Available

SMILES

O[C@@]1(C(=O)C=C(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H12O3/c18-15-11-14(12-7-3-1-4-8-12)16(19)17(15,20)13-9-5-2-6-10-13/h1-11,20H/t17-/m1/s1

InChI Key

ZCZJAKADADUCSP-QGZVFWFLSA-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
Unknown sp. KC871044.1	NPAtlas	26172329

Chemical Taxonomy

Classification

Not classified

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	2.82	ALOGPS
logP	3.49	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.67	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.78 m³·mol⁻¹	ChemAxon
Polarizability	27.41 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA017351

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587917

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiao Y, Li G, Wang HY, Liu J, Li XB, Zhang LL, Zhao ZT, Lou HX: New metabolites from endolichenic fungus Pleosporales sp. Chem Biodivers. 2015 Jul;12(7):1095-104. doi: 10.1002/cbdv.201400279. [PubMed:26172329 ]
Kaya MO, Pamukcu E, Yakar B: The role of vitamin D deficiency on the Covid-19: A systematic review and meta-analysis of observational studies. Epidemiol Health. 2021 Sep 23:e2021074. doi: 10.4178/epih.e2021074. [PubMed:34607398 ]
Giljam-Enright M, Statham S, Inglis-Jassiem G, van Niekerk L: The social determinants of health in rural and urban South Africa: A collective case study of Xhosa women with stroke. 2020. [PubMed:34606198 ]
Zhang Y, Begum HA, Grewal H, Etxeandia Ikobaltzeta I, Morgano GP, Khatib R, Nieuwlaat R, Ding C, Wiercioch W, Mustafa RA, Lim W, Schunemann HJ: Cost-effectiveness of diagnostic strategies for venous thromboembolism: a systematic review. Blood Adv. 2021 Oct 4. pii: 477147. doi: 10.1182/bloodadvances.2020003576. [PubMed:34607343 ]
Amirhashchi F, Azaran A, Seyedian SS, Jalilian S, Keikhaei B: Occult Hepatitis B Virus Infection among beta-Thalassemia Major Patients in Ahvaz City, Iran. Am J Trop Med Hyg. 2021 Oct 4. pii: tpmd210785. doi: 10.4269/ajtmh.21-0785. [PubMed:34607305 ]

Showing NP-Card for Cucurbitarin D (NP0014410)

MOL for NP0014410 (Cucurbitarin D)

3D MOL for NP0014410 (Cucurbitarin D)

3D SDF for NP0014410 (Cucurbitarin D)

3D-SDF for NP0014410 (Cucurbitarin D)

PDB for NP0014410 (Cucurbitarin D)

3D PDB for NP0014410 (Cucurbitarin D)

SMILES for NP0014410 (Cucurbitarin D)

INCHI for NP0014410 (Cucurbitarin D)

Structure for NP0014410 (Cucurbitarin D)

3D Structure for NP0014410 (Cucurbitarin D)