NP-MRD: Showing NP-Card for Calphostin D (NP0012782)

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Record Information

Version

2.0

Created at

2021-01-05 22:03:55 UTC

Updated at

2021-07-15 17:12:42 UTC

NP-MRD ID

NP0012782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calphostin D

Provided By

NPAtlas

Description

Calphostin D is found in Cladosporium cladosporioides and Cladosporium phlei. Based on a literature review very few articles have been published on 4,9-dihydroxy-6,7-bis(2-hydroxypropyl)-1,5,8,12-tetramethoxy-3,10-dihydroperylene-3,10-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117113D          

 70 74  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117113D          

 70 74  0  0  0  0            999 V2000
   -3.2851    3.3265    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    3.3474    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    2.7007    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    3.3459    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516    4.6379    1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    2.6082    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    3.2159    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    4.4277    1.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    2.5313    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    1.1919    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    0.6832    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.4724    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    0.5599    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -0.7543   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -1.4909   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -1.0388   -0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -1.9208   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -2.8491   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -3.4390   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -4.6551   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -2.7173   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -3.3564   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -4.6770   -1.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -2.6512   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -3.2008   -0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -3.1766   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -1.3096   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -0.9168    0.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4395   -1.9126    1.8670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1169   -1.6632    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -1.6696    2.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.6575   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    0.6541    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0059    1.2681    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.3942   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996    2.8068    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3039    3.0802    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    1.8799    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    2.3682   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233    0.9015    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -2.7629    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999   -1.3430   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543   -2.2522   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -3.4025   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -5.1337   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.8739   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -2.4042   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -4.1784   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -1.3084    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -0.0586    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -2.9355    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -2.0561    3.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -0.5498    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -2.1449    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -2.0011    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    0.1919   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.6221   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    1.5064   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    2.6750   -3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    1.5851   -4.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    0.8648   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500    3.5655   -2.0203 H   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
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 39  6  2  0  0  0  0
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 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(=C2C3=C1C(=O)C([H])=C(OC([H])([H])[H])C3=C1C(OC([H])([H])[H])=C([H])C(=O)C3=C1C2=C(C(OC([H])([H])[H])=C3O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O10/c1-11(31)7-13-19-20-14(8-12(2)32)30(40-6)28(36)22-16(34)10-18(38-4)24(26(20)22)23-17(37-3)9-15(33)21(25(19)23)27(35)29(13)39-5/h9-12,31-32,35-36H,7-8H2,1-6H3/t11-,12-/m1/s1

> <INCHI_KEY>
WJBHEYCJMSCKIP-UHFFFAOYSA-N

> <FORMULA>
C30H30O10

> <MOLECULAR_WEIGHT>
550.56

> <EXACT_MASS>
550.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.16491733277175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,9-dihydroxy-6,7-bis[(2R)-2-hydroxypropyl]-1,5,8,12-tetramethoxy-3,10-dihydroperylene-3,10-dione

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.8117274140000004

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.897991212569795

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.295879116465845

> <JCHEM_PKA_STRONGEST_BASIC>
3.6730469967219865

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
150.635

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9-dihydroxy-6,7-bis[(2R)-2-hydroxypropyl]-1,5,8,12-tetramethoxyperylene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
   -3.2851    3.3265    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    3.3474    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    2.7007    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    3.3459    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516    4.6379    1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    2.6082    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    3.2159    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    4.4277    1.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    2.5313    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    1.1919    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    0.6832    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.4724    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    0.5599    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -0.7543   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -1.4909   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -1.0388   -0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -1.9208   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -2.8491   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -3.4390   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -4.6551   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -2.7173   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -3.3564   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -4.6770   -1.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -2.6512   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -3.2008   -0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -3.1766   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -1.3096   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -0.9168    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -1.9126    1.8670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1169   -1.6632    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -1.6696    2.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.6575   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    0.6541    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    1.3768    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    1.0917   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    1.9498   -2.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1149    1.7938   -3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    3.2380   -1.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    1.2681    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.3942   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996    2.8068    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    2.7340    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    4.3473    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    5.3061    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    3.0802    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    1.8799    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    2.3682   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233    0.9015    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -2.7629    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999   -1.3430   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543   -2.2522   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -3.4025   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -5.1337   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.8739   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -2.4042   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -4.1784   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -1.3084    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -0.0586    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -2.9355    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -2.0561    3.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -0.5498    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -2.1449    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -2.0011    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    0.1919   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.6221   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    1.5064   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    2.6750   -3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    1.5851   -4.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    0.8648   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500    3.5655   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 38 70  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  C   UNK     0      -3.285   3.326   1.947  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.594   3.347   0.724  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.393   2.701   0.641  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.170   3.346   0.930  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.252   4.638   1.295  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.981   2.608   0.816  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.208   3.216   0.984  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.238   4.428   1.319  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.374   2.531   0.794  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.410   1.192   0.422  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.657   0.683   0.272  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.820   1.472   0.480  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.208   0.560   0.253  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.165  -0.754  -0.166  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.307  -1.491  -0.303  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.565  -1.039  -0.117  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.707  -1.921  -0.287  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.188  -2.849  -0.668  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.995  -3.439  -0.881  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.890  -4.655  -1.207  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.831  -2.717  -0.746  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.376  -3.356  -0.876  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.395  -4.677  -1.244  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.528  -2.651  -0.633  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.787  -3.201  -0.731  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.511  -3.177  -1.938  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.456  -1.310  -0.269  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.639  -0.917   0.624  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.439  -1.913   1.867  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.117  -1.663   2.535  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.438  -1.670   2.781  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.270  -0.658  -0.172  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.246   0.654   0.196  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.391   1.377   0.267  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.562   1.092  -0.743  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.096   1.950  -2.023  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.115   1.794  -3.097  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.806   3.238  -1.649  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.006   1.268   0.453  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.923  -1.394  -0.397  0.00  0.00           C+0
HETATM   41  H   UNK     0      -2.700   2.807   2.754  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.209   2.734   1.816  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.554   4.347   2.304  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.380   5.306   1.546  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.304   3.080   0.947  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.809   1.880   1.511  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.766   2.368  -0.204  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.723   0.902   0.307  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.562  -2.763   0.439  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.600  -1.343  -0.092  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.654  -2.252  -1.343  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.109  -3.402  -0.772  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.293  -5.134  -1.335  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.891  -2.874  -2.792  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.319  -2.404  -1.837  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.918  -4.178  -2.102  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.584  -1.308   0.262  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.591  -0.059   1.244  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.457  -2.936   1.520  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.186  -2.056   3.582  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.982  -0.550   2.666  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.255  -2.145   2.079  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.297  -2.001   2.414  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.573   0.192  -1.281  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.448   1.622  -0.464  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.146   1.506  -2.393  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.771   2.675  -3.235  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.679   1.585  -4.109  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.712   0.865  -2.864  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.950   3.566  -2.020  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   44                                                       
CONECT    6    4    7   39                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   45                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   46   47   48                                             
CONECT   13   10   14   39                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   49   50   51                                             
CONECT   18   15   19   52                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   40                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   53                                                       
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   54   55   56                                             
CONECT   27   24   28   32                                                  
CONECT   28   27   29   57   58                                             
CONECT   29   28   30   31   59                                             
CONECT   30   29   60   61   62                                             
CONECT   31   29   63                                                       
CONECT   32   27   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35    3                                                  
CONECT   35   34   36   64   65                                             
CONECT   36   35   37   38   66                                             
CONECT   37   36   67   68   69                                             
CONECT   38   36   70                                                       
CONECT   39   33    6   13                                                  
CONECT   40   32   14   21                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    9                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   23                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   37                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

RDKit          3D

70 74  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Calphostin D	MeSH
UCN 1028D	MeSH
UCN 1028 D	MeSH
UCN-1028D	MeSH

Chemical Formula

C₃₀H₃₀O₁₀

Average Mass

550.5600 Da

Monoisotopic Mass

550.18390 Da

IUPAC Name

4,9-dihydroxy-6,7-bis[(2R)-2-hydroxypropyl]-1,5,8,12-tetramethoxy-3,10-dihydroperylene-3,10-dione

Traditional Name

4,9-dihydroxy-6,7-bis[(2R)-2-hydroxypropyl]-1,5,8,12-tetramethoxyperylene-3,10-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(O)C(OC)=C(CC(C)O)C3=C4C(CC(C)O)=C(OC)C(O)=C5C(=O)C=C(OC)C(C1=C23)=C45

InChI Identifier

InChI=1S/C30H30O10/c1-11(31)7-13-19-20-14(8-12(2)32)30(40-6)28(36)22-16(34)10-18(38-4)24(26(20)22)23-17(37-3)9-15(33)21(25(19)23)27(35)29(13)39-5/h9-12,31-32,35-36H,7-8H2,1-6H3

InChI Key

WJBHEYCJMSCKIP-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
Cladosporium cladosporioides	NPAtlas	2478514
Cladosporium phlei	LOTUS Database	35616633

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	2.91	ALOGPS
logP	2.81	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	3.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.64 m³·mol⁻¹	ChemAxon
Polarizability	57.16 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

NPAtlas ID

NPA011301

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

115300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Calphostin D (NP0012782)

MOL for NP0012782 (Calphostin D)

3D MOL for NP0012782 (Calphostin D)

3D SDF for NP0012782 (Calphostin D)

3D-SDF for NP0012782 (Calphostin D)

PDB for NP0012782 (Calphostin D)

3D PDB for NP0012782 (Calphostin D)

SMILES for NP0012782 (Calphostin D)

INCHI for NP0012782 (Calphostin D)

Structure for NP0012782 (Calphostin D)

3D Structure for NP0012782 (Calphostin D)