NP-MRD: Showing NP-Card for 2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione (NP0244722)

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Record Information

Version

2.0

Created at

2022-09-07 05:35:25 UTC

Updated at

2022-09-07 05:35:26 UTC

NP-MRD ID

NP0244722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione

Description

2-Hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]Nonadeca-4,6,8-triene-13,18-dione belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione is found in Clonostachys rosea. 2-Hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]Nonadeca-4,6,8-triene-13,18-dione is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521542D          

 47 56  0  0  0  0            999 V2000
    8.5689    1.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004231521542D          

 47 56  0  0  0  0            999 V2000
    8.5689    1.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6640    1.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4255    0.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4441    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004    2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    3.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    2.2909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    2.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -0.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126    0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6772    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    0.0126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -1.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -0.0959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    0.7821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    1.2968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    1.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -0.6089    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 32  1  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 36 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)C23SSC1(C)C(=O)N2C1NC2=CC=CC=C2C1(C3O)C12C(NC3=CC=CC=C13)N1C(=O)C3(C)SSSC1(C2O)C(=O)N3C

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O6S5/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-47-44-26/h5-12,17-20,31-32,37-38H,1-4H3

> <INCHI_KEY>
PKQOQKDOLQVXEO-UHFFFAOYSA-N

> <FORMULA>
C30H28N6O6S5

> <MOLECULAR_WEIGHT>
728.89

> <EXACT_MASS>
728.067388516

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
69.10840649643575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.8868132203333343

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.430707534541227

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.822392270692301

> <JCHEM_PKA_STRONGEST_BASIC>
2.2371593874734725

> <JCHEM_POLAR_SURFACE_AREA>
145.76000000000002

> <JCHEM_REFRACTIVITY>
182.79840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      15.995   3.395   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      14.306   3.258   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.181   1.964   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.861   0.358   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.574   2.611   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      12.966   3.078   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      12.522   4.420   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      13.896   4.884   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.083   5.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.321   5.553   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.314   7.203   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      11.148   4.276   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.557   4.248   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.437   5.306   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.085   4.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.633   5.078   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.464   4.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.748   2.562   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.201   2.051   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.370   3.054   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.897   2.857   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.146   1.900   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.906   0.359   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.310   1.433   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.622   0.055   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       8.719  -1.025   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.086  -0.315   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.528  -0.856   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.717   0.122   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.464   1.641   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.022   2.182   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.833   1.204   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.016   0.024   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.098  -1.393   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.053  -3.066   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.417  -1.532   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.540  -2.898   0.000  0.00  0.00           C+0
HETATM   38  S   UNK     0       2.443  -0.179   0.000  0.00  0.00           S+0
HETATM   39  S   UNK     0       2.698   1.460   0.000  0.00  0.00           S+0
HETATM   40  S   UNK     0       4.079   2.421   0.000  0.00  0.00           S+0
HETATM   41  C   UNK     0       5.604   1.670   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.042   2.363   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.290   3.933   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.232   1.122   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.705   2.480   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       4.187  -0.320   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.942  -1.137   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   22                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   13   22   24                                             
CONECT   22   21    5   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   32   42                                             
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   24   27                                                  
CONECT   33   25   34   41                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   46                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   33   42   44                                             
CONECT   42   41   24   43                                                  
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   36   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈N₆O₆S₅

Average Mass

728.8900 Da

Monoisotopic Mass

728.06739 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1C(=O)C23SSC1(C)C(=O)N2C1NC2=CC=CC=C2C1(C3O)C12C(NC3=CC=CC=C13)N1C(=O)C3(C)SSSC1(C2O)C(=O)N3C

InChI Identifier

InChI=1S/C30H28N6O6S5/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-47-44-26/h5-12,17-20,31-32,37-38H,1-4H3

InChI Key

PKQOQKDOLQVXEO-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Clonostachys rosea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Fatty alcohol
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Aldehyde
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	3.12	ALOGPS
logP	2.89	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	182.8 m³·mol⁻¹	ChemAxon
Polarizability	69.11 Å³	ChemAxon
Number of Rings	10	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73071019

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0244722 (2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione)

3D MOL for NP0244722 (2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione)

3D SDF for NP0244722 (2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione)

3D-SDF for NP0244722 (2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione)

PDB for NP0244722 (2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione)

3D PDB for NP0244722 (2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione)

SMILES for NP0244722 (2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione)

INCHI for NP0244722 (2-hydroxy-3-{2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-trien-3-yl}-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]nonadeca-4,6,8-triene-13,18-dione)