NP-MRD: Showing NP-Card for Calphostin A (NP0012779)

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Record Information

Version

2.0

Created at

2021-01-05 22:03:48 UTC

Updated at

2021-07-15 17:12:42 UTC

NP-MRD ID

NP0012779

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calphostin A

Provided By

NPAtlas

Description

Calphostin A is also known as ucn 1028 a. Calphostin A is found in Cladosporium cladosporioides and Cladosporium cladosporioides FERM BP-1285. Based on a literature review very few articles have been published on Calphostin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

 94100  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012122003D          

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 54 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012779

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H38O12/c1-21(55-43(49)23-13-9-7-10-14-23)17-25-31-32-26(18-22(2)56-44(50)24-15-11-8-12-16-24)42(54-6)40(48)34-28(46)20-30(52-4)36(38(32)34)35-29(51-3)19-27(45)33(37(31)35)39(47)41(25)53-5/h7-16,19-22,47-48H,17-18H2,1-6H3/t21-,22-/m0/s1

> <INCHI_KEY>
VUBUMFQDTQGEKS-UHFFFAOYSA-N

> <FORMULA>
C44H38O12

> <MOLECULAR_WEIGHT>
758.776

> <EXACT_MASS>
758.236326664

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
80.2882889182485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-{12-[(2S)-2-(benzoyloxy)propyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoate

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
7.802327111333331

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.758606420087087

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1565167465899595

> <JCHEM_PKA_STRONGEST_BASIC>
3.6529425505392146

> <JCHEM_POLAR_SURFACE_AREA>
164.12

> <JCHEM_REFRACTIVITY>
210.27899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{12-[(2S)-2-(benzoyloxy)propyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94100  0  0  0  0  0  0  0  0999 V2000
   -3.9821    0.4946   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.8372   -1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.2211   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -1.2811   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -1.1431   -3.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -2.3702   -1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -3.4657   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -3.4190   -3.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968   -4.6086   -2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -4.7033   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -5.8864   -1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -6.9585   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -3.6236   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -3.7520    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -4.8848    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -5.9896    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -7.1082    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -4.9396    2.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -3.9179    3.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -3.9759    4.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -2.7541    3.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -1.6924    3.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -1.7420    5.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.4685    3.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    0.6685    4.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    0.8489    5.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.4211    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    0.9052    1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    0.8348    1.2051 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1441    0.7946    2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.9577    0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    1.8244   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.6574   -1.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    2.9319   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    4.2342   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    5.2730   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478    5.0323   -3.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    3.7299   -3.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    2.6886   -2.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -1.4737    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -1.3511    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -0.2184   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.5524    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    1.9740    0.9773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6309    2.3348    2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.5936    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    3.7783   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    4.3005   -0.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    4.4261   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    3.9121   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7843    4.5201   -2.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235    5.6646   -3.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678    6.1987   -2.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    5.5573   -2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -2.4184   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -2.7040    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.6690   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -0.6019   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    1.0451   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   -1.6535   -4.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -5.4676   -3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -6.6881   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -7.2171   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -7.8684   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271   -7.6060    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -6.7794    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -7.8615    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -5.8191    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -2.2390    5.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    1.8551    5.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.5636    4.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.0695    5.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.0009    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    1.7600    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -0.0596    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    1.1023    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    1.6532    3.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -0.1601    2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    4.4617   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    6.3136   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    5.8596   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    3.5287   -4.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    1.6751   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.0350    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    0.1976    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    2.6266    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    2.4367    3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    3.3313    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    1.5173    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405    3.0290   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    4.1005   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1915    6.1047   -3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088    7.0828   -3.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    5.9693   -1.9678 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
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 15 16  1  0
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 22 23  1  0
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 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 27 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 41 55  1  0
 40 56  1  0
 42  3  1  0
 54 49  1  0
 55  6  2  0
 55 13  1  0
 56 14  1  0
 56 21  2  0
 39 34  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  0
  9 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  6
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 30 77  1  0
 30 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  1  1
 45 87  1  0
 45 88  1  0
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 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.982   0.495  -1.712  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.580   0.837  -1.790  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.748  -0.221  -1.338  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.694  -1.281  -2.292  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.382  -1.143  -3.442  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.943  -2.370  -1.976  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.946  -3.466  -2.789  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.571  -3.419  -3.894  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.297  -4.609  -2.449  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.405  -4.703  -1.234  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.993  -5.886  -1.017  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.883  -6.958  -1.989  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.425  -3.624  -0.413  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.979  -3.752   0.863  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.654  -4.885   1.234  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.878  -5.990   0.504  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.607  -7.108   1.002  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.197  -4.940   2.519  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.089  -3.918   3.410  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.580  -3.976   4.564  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.415  -2.754   3.059  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.443  -1.692   3.923  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.945  -1.742   5.154  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.896  -0.469   3.460  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.871   0.669   4.236  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.292   0.849   5.056  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.371  -0.421   2.202  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.723   0.905   1.467  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.264   0.835   1.205  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.144   0.795   2.387  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.654   1.958   0.425  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.139   1.824  -0.865  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.220   0.657  -1.321  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.549   2.932  -1.695  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.481   4.234  -1.237  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.880   5.273  -2.052  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.348   5.032  -3.321  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.408   3.730  -3.760  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.016   2.689  -2.963  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.296  -1.474   1.352  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.287  -1.351   0.141  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.095  -0.218  -0.153  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.732   0.552   0.962  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.973   1.974   0.977  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.631   2.335   2.390  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.918   2.594   0.126  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.630   3.778  -0.556  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.510   4.301  -0.420  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.604   4.426  -1.424  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.863   3.912  -1.585  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.784   4.520  -2.409  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.423   5.665  -3.077  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.168   6.199  -2.931  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.281   5.557  -2.099  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.254  -2.418  -0.784  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.875  -2.704   1.795  0.00  0.00           C+0
HETATM   57  H   UNK     0      -4.465   0.669  -0.771  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.106  -0.602  -1.963  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.478   1.045  -2.560  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.517  -1.654  -4.214  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.297  -5.468  -3.091  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.314  -6.688  -2.953  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.211  -7.217  -2.106  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.340  -7.868  -1.580  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.127  -7.606   1.851  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.628  -6.779   1.338  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.808  -7.862   0.222  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.740  -5.819   2.872  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.358  -2.239   5.833  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.363   1.855   5.468  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.157   0.564   4.407  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.252   0.070   5.844  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.471   1.001   0.442  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.657   1.760   2.078  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.451  -0.060   0.544  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.229   1.102   2.048  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.969   1.653   3.105  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.351  -0.160   2.857  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.112   4.462  -0.228  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.842   6.314  -1.729  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.665   5.860  -3.968  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.779   3.529  -4.769  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.089   1.675  -3.370  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.767   0.035   1.962  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.876   0.198   0.797  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.091   2.627   0.888  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.736   2.437   3.034  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.088   3.331   2.313  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.273   1.517   2.698  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.141   3.029  -1.061  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.781   4.101  -2.527  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.191   6.105  -3.715  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.909   7.083  -3.454  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.271   5.969  -1.968  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   60                                                       
CONECT    6    4    7   55                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   61                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   62   63   64                                             
CONECT   13   10   14   55                                                  
CONECT   14   13   15   56                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   65   66   67                                             
CONECT   18   15   19   68                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   56                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   69                                                       
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   70   71   72                                             
CONECT   27   24   28   40                                                  
CONECT   28   27   29   73   74                                             
CONECT   29   28   30   31   75                                             
CONECT   30   29   76   77   78                                             
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36   79                                                  
CONECT   36   35   37   80                                                  
CONECT   37   36   38   81                                                  
CONECT   38   37   39   82                                                  
CONECT   39   38   34   83                                                  
CONECT   40   27   41   56                                                  
CONECT   41   40   42   55                                                  
CONECT   42   41   43    3                                                  
CONECT   43   42   44   84   85                                             
CONECT   44   43   45   46   86                                             
CONECT   45   44   87   88   89                                             
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51   90                                                  
CONECT   51   50   52   91                                                  
CONECT   52   51   53   92                                                  
CONECT   53   52   54   93                                                  
CONECT   54   53   49   94                                                  
CONECT   55   41    6   13                                                  
CONECT   56   40   14   21                                                  
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    5                                                            
CONECT   61    9                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   23                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   45                                                            
CONECT   89   45                                                            
CONECT   90   50                                                            
CONECT   91   51                                                            
CONECT   92   52                                                            
CONECT   93   53                                                            
CONECT   94   54                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  200    0
END

RDKit          3D

94100  0  0  0  0  0  0  0  0999 V2000
   -3.9821    0.4946   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.8372   -1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.2211   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -1.2811   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -1.1431   -3.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -2.3702   -1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -3.4657   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -3.4190   -3.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968   -4.6086   -2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9927   -5.8864   -1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
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 56 21  2  0
 39 34  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  0
  9 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
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 17 66  1  0
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 23 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
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 37 81  1  0
 38 82  1  0
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 43 84  1  0
 43 85  1  0
 44 86  1  1
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 45 88  1  0
 45 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
UCN 1028 a	MeSH
UCN 1028a	MeSH
UCN-1028a	MeSH
1-{12-[2-(benzoyloxy)propyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoic acid	Generator

Chemical Formula

C₄₄H₃₈O₁₂

Average Mass

758.7760 Da

Monoisotopic Mass

758.23633 Da

IUPAC Name

(2S)-1-{12-[(2S)-2-(benzoyloxy)propyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoate

Traditional Name

(2S)-1-{12-[(2S)-2-(benzoyloxy)propyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl benzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(O)C(OC)=C(CC(C)OC(=O)C3=CC=CC=C3)C3=C4C(CC(C)OC(=O)C5=CC=CC=C5)=C(OC)C(O)=C5C(=O)C=C(OC)C(C1=C23)=C45

InChI Identifier

InChI=1S/C44H38O12/c1-21(55-43(49)23-13-9-7-10-14-23)17-25-31-32-26(18-22(2)56-44(50)24-15-11-8-12-16-24)42(54-6)40(48)34-28(46)20-30(52-4)36(38(32)34)35-29(51-3)19-27(45)33(37(31)35)39(47)41(25)53-5/h7-16,19-22,47-48H,17-18H2,1-6H3

InChI Key

VUBUMFQDTQGEKS-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 cladosporioides FERM BP-1285	Fungi	KNApSAcK

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	5.35	ALOGPS
logP	7.8	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	7.16	ChemAxon
pKa (Strongest Basic)	3.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.12 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	210.28 m³·mol⁻¹	ChemAxon
Polarizability	80.29 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009174

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017653

Chemspider ID

114415

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Calphostin

METLIN ID

Not Available

PubChem Compound

129153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Calphostin A (NP0012779)

MOL for NP0012779 (Calphostin A)

3D MOL for NP0012779 (Calphostin A)

3D SDF for NP0012779 (Calphostin A)

3D-SDF for NP0012779 (Calphostin A)

PDB for NP0012779 (Calphostin A)

3D PDB for NP0012779 (Calphostin A)

SMILES for NP0012779 (Calphostin A)

INCHI for NP0012779 (Calphostin A)

Structure for NP0012779 (Calphostin A)

3D Structure for NP0012779 (Calphostin A)