Np mrd loader

Showing NP-Card for Hydroxydestruxin B (NP0334045)

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Record Information
Version2.0
Created at2024-09-09 21:48:30 UTC
Updated at2024-09-09 21:48:30 UTC
NP-MRD IDNP0334045
Secondary Accession NumbersNone
Natural Product Identification
Common NameHydroxydestruxin B
DescriptionConstituent of the leaves of Sinapis alba (white mustard). Hydroxydestruxin B is found in herbs and spices.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334045 (Hydroxydestruxin B)


  Mrv1652305221920432D          

 49 50  0  0  1  0            999 V2000
    1.4101    3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    4.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    3.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    2.5598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1583    1.2731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4776    1.2071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3461   -0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7031   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.7764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6411    2.8400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4169    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -0.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    3.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -2.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    3.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    2.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -0.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    3.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
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 33 29  1  0  0  0  0
 34  9  1  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 15  1  0  0  0  0
 35 20  1  0  0  0  0
 35 27  1  0  0  0  0
 36 22  2  0  0  0  0
 37 25  1  0  0  0  0
 26 38  1  4  0  0  0
 39 27  2  0  0  0  0
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 43 21  1  0  0  0  0
 43 22  1  0  0  0  0
 18 44  1  1  0  0  0
 19 45  1  1  0  0  0
 20 46  1  6  0  0  0
 21 47  1  1  0  0  0
 23 48  1  6  0  0  0
 24 49  1  6  0  0  0
M  END
Download

3D MOL for NP0334045 (Hydroxydestruxin B)

Download
3D SDF for NP0334045 (Hydroxydestruxin B)

  Mrv1652305221920432D          

 49 50  0  0  1  0            999 V2000
    1.4101    3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    4.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    3.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    2.5598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1583    1.2731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4776    1.2071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3461   -0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7031   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.7764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6411    2.8400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4169    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -0.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    3.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -2.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    3.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    2.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -0.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    3.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  6  0  0  0
 18 10  1  0  0  0  0
 19  5  1  6  0  0  0
 20 12  1  0  0  0  0
 21 16  1  6  0  0  0
 22 13  1  0  0  0  0
 23 18  1  6  0  0  0
 24 17  1  1  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  6  1  0  0  0  0
 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
 31 14  1  4  0  0  0
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 32 23  1  0  0  0  0
 32 26  2  0  0  0  0
 33  8  1  0  0  0  0
 33 19  1  0  0  0  0
 33 29  1  0  0  0  0
 34  9  1  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 15  1  0  0  0  0
 35 20  1  0  0  0  0
 35 27  1  0  0  0  0
 36 22  2  0  0  0  0
 37 25  1  0  0  0  0
 26 38  1  4  0  0  0
 39 27  2  0  0  0  0
 40 28  2  0  0  0  0
 41 29  2  0  0  0  0
 42 30  1  0  0  0  0
 43 21  1  0  0  0  0
 43 22  1  0  0  0  0
 18 44  1  1  0  0  0
 19 45  1  1  0  0  0
 20 46  1  6  0  0  0
 21 47  1  1  0  0  0
 23 48  1  6  0  0  0
 24 49  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C(=O)[C@@]([H])(CC(C)(C)O)OC(=O)CCN=C(O)[C@]([H])(C)N(C)C(=O)[C@]([H])(C(C)C)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H51N5O8/c1-10-18(4)23-28(40)34(9)24(17(2)3)29(41)33(8)19(5)25(37)31-14-13-22(36)43-21(16-30(6,7)42)27(39)35-15-11-12-20(35)26(38)32-23/h17-21,23-24,42H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t18-,19-,20-,21+,23-,24-/m0/s1

> <INCHI_KEY>
COCZASXGUADHMT-OCCJOITDSA-N

> <FORMULA>
C30H51N5O8

> <MOLECULAR_WEIGHT>
609.7546

> <EXACT_MASS>
609.373763633

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.30696457933982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
0.21607955027310388

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.562902732722279

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8400611714438364

> <JCHEM_PKA_STRONGEST_BASIC>
5.486062861579973

> <JCHEM_POLAR_SURFACE_AREA>
172.64

> <JCHEM_REFRACTIVITY>
158.62430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-16-(2-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334045 (Hydroxydestruxin B)
Download
PDB for NP0334045 (Hydroxydestruxin B)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       2.632   6.554   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.206   7.913   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.673   7.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.648   5.928   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.121   2.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.542  -5.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.479  -3.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.162   3.213   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.169   2.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.115   5.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.585   1.981   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.446   3.017   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.554  -1.071   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.579   0.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.952   0.577   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.513  -2.765   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.181   6.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.623   4.778   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.629   2.376   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.891   2.253   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.513  -1.594   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.046  -0.758   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.105   3.316   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.663   5.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.112   0.914   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.422   2.421   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.916  -0.018   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.131   4.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.171   4.988   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.027  -4.217   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.086  -0.235   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       3.598   3.629   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      10.654   3.526   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       7.638   4.152   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.578   0.745   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       4.563   0.704   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.619   0.601   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.098   1.037   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.338   0.571   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.600   5.932   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.196   6.137   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.576  -4.731   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.021  -1.907   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0       4.140   6.241   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.604   1.227   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.205   3.761   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.996  -1.330   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.588   1.854   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.689   6.451   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   30                                                            
CONECT    7   30                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10    1   18                                                       
CONECT   11   12   15                                                       
CONECT   12   11   20                                                       
CONECT   13   14   22                                                       
CONECT   14   13   31                                                       
CONECT   15   11   35                                                       
CONECT   16   21   30                                                       
CONECT   17    2    3   24                                                  
CONECT   18    4   10   23   44                                             
CONECT   19    5   25   33   45                                             
CONECT   20   12   26   35   46                                             
CONECT   21   16   27   43   47                                             
CONECT   22   13   36   43                                                  
CONECT   23   18   28   32   48                                             
CONECT   24   17   29   34   49                                             
CONECT   25   19   31   37                                                  
CONECT   26   20   32   38                                                  
CONECT   27   21   35   39                                                  
CONECT   28   23   34   40                                                  
CONECT   29   24   33   41                                                  
CONECT   30    6    7   16   42                                             
CONECT   31   14   25                                                       
CONECT   32   23   26                                                       
CONECT   33    8   19   29                                                  
CONECT   34    9   24   28                                                  
CONECT   35   15   20   27                                                  
CONECT   36   22                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   21   22                                                       
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

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3D PDB for NP0334045 (Hydroxydestruxin B)
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SMILES for NP0334045 (Hydroxydestruxin B)
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C(=O)[C@@]([H])(CC(C)(C)O)OC(=O)CCN=C(O)[C@]([H])(C)N(C)C(=O)[C@]([H])(C(C)C)N(C)C1=O
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INCHI for NP0334045 (Hydroxydestruxin B)
InChI=1S/C30H51N5O8/c1-10-18(4)23-28(40)34(9)24(17(2)3)29(41)33(8)19(5)25(37)31-14-13-22(36)43-21(16-30(6,7)42)27(39)35-15-11-12-20(35)26(38)32-23/h17-21,23-24,42H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t18-,19-,20-,21+,23-,24-/m0/s1
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SynonymsNot Available
Chemical FormulaC30H51N5O8
Average Mass609.7546 Da
Monoisotopic Mass609.37376 Da
IUPAC Name(3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone
Traditional Name(3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-16-(2-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C(=O)[C@@]([H])(CC(C)(C)O)OC(=O)CCN=C(O)[C@]([H])(C)N(C)C(=O)[C@]([H])(C(C)C)N(C)C1=O
InChI Identifier
InChI=1S/C30H51N5O8/c1-10-18(4)23-28(40)34(9)24(17(2)3)29(41)33(8)19(5)25(37)31-14-13-22(36)43-21(16-30(6,7)42)27(39)35-15-11-12-20(35)26(38)32-23/h17-21,23-24,42H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t18-,19-,20-,21+,23-,24-/m0/s1
InChI KeyCOCZASXGUADHMT-OCCJOITDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassDepsipeptides  
Direct ParentCyclic depsipeptides  
Alternative Parents
Substituents
  • Cyclic depsipeptide
    • 

  • Macrolide lactam
    • 

  • Macrolide
    • 

  • Macrolactam
    • 

  • Alpha-amino acid or derivatives
    • 

  • Tertiary carboxylic acid amide
    • 

  • Tertiary alcohol
    • 

  • Pyrrolidine
    • 

  • Secondary carboxylic acid amide
    • 

  • Lactone
    • 

  • Lactam
    • 

  • Carboxylic acid ester
    • 

  • Carboxamide group
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.77ALOGPS
logP0.22ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)5.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area172.64 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity158.62 m³·mol⁻¹ChemAxon
Polarizability64.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019831  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101055478  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available