NP-MRD: Showing NP-Card for [(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid (NP0166489)

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Record Information

Version

2.0

Created at

2022-09-03 01:53:04 UTC

Updated at

2022-09-03 01:53:04 UTC

NP-MRD ID

NP0166489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid

Description

Rhizoxin Z1 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on Rhizoxin Z1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032203532D          

 45 47  0  0  1  0            999 V2000
    0.3901   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -2.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -2.6444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4858   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -4.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -4.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -5.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -5.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -5.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920   -4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513   -4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147   -4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -5.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7306   -2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.2931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0125   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4771    0.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    0.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1937   -0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    0.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3193    1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7839    2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.4095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5640    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5890    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8088    3.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -0.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 20 45  1  0  0  0  0
M  END

     RDKit          3D

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    1.0000    2.4787   -2.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    1.2162   -1.9318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0341    1.2314   -2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    1.7307   -3.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    0.8111   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    0.8569   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039    0.4272   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 63  1  0
M  END


  Mrv1652309032203532D          

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    1.3280   -2.6444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4858   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -4.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -4.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -5.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -5.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -5.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920   -4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513   -4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147   -4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -5.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7306   -2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.2931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0125   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4771    0.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    0.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1937   -0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    0.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.8629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5391    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    1.6778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7839    2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.4095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5640    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    1.6828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7468    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    3.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    3.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -0.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H](O)C[C@H](CC(O)=O)C\C=C\C(=O)O1)C(\C)=C\C=C\C(\C)=C/C1=COC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(42-7)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-32(39)40)12-9-13-33(41)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38H,12,17-19H2,1-7H3,(H,39,40)/b10-8+,13-9+,15-14+,21-16-,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1

> <INCHI_KEY>
FAIGGHHPKTYDHM-NJUOIZJSSA-N

> <FORMULA>
C35H49NO9

> <MOLECULAR_WEIGHT>
627.775

> <EXACT_MASS>
627.340732162

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.51500205612139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.073511870333332

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.824305388453801

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.166171295612571

> <JCHEM_PKA_STRONGEST_BASIC>
0.5948665808727922

> <JCHEM_POLAR_SURFACE_AREA>
151.85000000000002

> <JCHEM_REFRACTIVITY>
173.90920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.728  -2.924   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.023  -4.435   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.479  -4.936   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.774  -6.448   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.612  -7.459   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.230  -6.948   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.524  -8.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.981  -8.961   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.275 -10.472   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.113 -11.483   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.732 -10.973   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.893  -9.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.758  -8.428   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.176  -7.826   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.187  -8.987   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.721  -8.853   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      10.394 -10.308   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.641  -3.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.097  -4.426   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.346  -2.414   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.890  -1.913   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.595  -0.401   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.757   0.609   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.139   0.099   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.362  -1.357   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.317   0.600   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.155   1.611   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.006   2.622   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.463   2.121   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.624   3.132   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.330   4.643   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.081   2.631   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.786   4.143   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.243   3.642   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.699   3.141   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.861   4.152   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.566   5.664   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.728   6.675   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.110   6.164   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.993   1.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.832   0.619   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.126  -0.893   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.964  -1.904   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.259  -3.415   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.508  -1.403   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   12                                                       
CONECT   18    3   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   24   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   20                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₉NO₉

Average Mass

627.7750 Da

Monoisotopic Mass

627.34073 Da

IUPAC Name

2-[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid

Traditional Name

[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H](O)C[C@H](CC(O)=O)C\C=C\C(=O)O1)C(\C)=C\C=C\C(\C)=C/C1=COC(C)=N1

InChI Identifier

InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(42-7)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-32(39)40)12-9-13-33(41)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38H,12,17-19H2,1-7H3,(H,39,40)/b10-8+,13-9+,15-14+,21-16-,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1

InChI Key

FAIGGHHPKTYDHM-NJUOIZJSSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Macrolide
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
2,4-disubstituted 1,3-oxazole
Dicarboxylic acid or derivatives
Azole
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxazole
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Oxirane
Oxacycle
Dialkyl ether
Carboxylic acid
Organooxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.5	ALOGPS
logP	4.07	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	151.85 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.91 m³·mol⁻¹	ChemAxon
Polarizability	68.52 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101408706

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid (NP0166489)

MOL for NP0166489 ([(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid)

3D MOL for NP0166489 ([(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid)

3D SDF for NP0166489 ([(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid)

3D-SDF for NP0166489 ([(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid)

PDB for NP0166489 ([(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid)

3D PDB for NP0166489 ([(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid)

SMILES for NP0166489 ([(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid)

INCHI for NP0166489 ([(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid)

Structure for NP0166489 ([(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid)

3D Structure for NP0166489 ([(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid)