NP-MRD: Showing NP-Card for methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate (NP0213627)

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Record Information

Version

2.0

Created at

2022-09-05 12:40:19 UTC

Updated at

2022-09-05 12:40:19 UTC

NP-MRD ID

NP0213627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate

Description

methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate is found in Citrus aurantium, Citrus medica and Microula sikkimensis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214402D          

 36 40  0  0  1  0            999 V2000
    4.4362   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6835   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4507    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  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  6  0  0  0
  8  6  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  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  1  0  0  0  0
 26 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 34 36  1  0  0  0  0
 23 36  1  0  0  0  0
 18 36  1  0  0  0  0
M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   -3.2750    5.2287    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    4.0614    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6146   -0.4044    0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8500   -1.2136    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -0.9374   -1.0186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2581   -2.1004   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -2.3512   -2.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -3.3914   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -1.8049   -0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -1.3313   -2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -0.5114   -2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.1703   -3.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.6008   -1.1371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0969   -2.0122   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -0.1297    0.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6599   -0.4332    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.4427    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    0.4369   -0.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4138    1.8745    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185    0.2402   -0.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8761   -0.0752    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209    0.7107    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635   -0.1199    2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -1.3379    2.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   -1.3647    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    1.4001   -1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    1.9496   -1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5207   -0.1921   -2.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.3078   -1.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7366    6.0118    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    4.9645    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    5.5204    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    2.0963    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    1.1498    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    1.5631   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    0.5085    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -1.2901    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.6448    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -2.1890    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -0.1428   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -1.4072   -2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642   -2.9282   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -3.0065   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -3.6473    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -3.4765   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -4.2668   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -2.6231    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -1.1887   -3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0494   -0.5829   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 14 54  1  0
M  END


  Mrv1652309052214402D          

 36 40  0  0  1  0            999 V2000
    4.4362   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6835   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  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  1  0  0  0  0
 26 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 34 36  1  0  0  0  0
 23 36  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H](O)[C@@]1(C)[C@@H](CC(=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](OC(=O)[C@H]3O[C@@]213)C1=COC=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O9/c1-23(2,32)16-11-18(29)26(5)15(25(16,4)17(28)12-19(30)33-6)7-9-24(3)20(14-8-10-34-13-14)35-22(31)21-27(24,26)36-21/h8,10,13,15-17,20-21,28,32H,7,9,11-12H2,1-6H3/t15-,16+,17+,20+,21-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
TVQKRQLDABKLDX-KGEUPTMFSA-N

> <FORMULA>
C27H36O9

> <MOLECULAR_WEIGHT>
504.576

> <EXACT_MASS>
504.235932739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.573958734125775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S)-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]-3-hydroxypropanoate

> <JCHEM_LOGP>
2.057681656666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.122456670992545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.317060776519156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785469334748119

> <JCHEM_POLAR_SURFACE_AREA>
135.8

> <JCHEM_REFRACTIVITY>
124.7159

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S)-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]-3-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.281  -7.093   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.548  -5.577   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.369  -4.587   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.921  -5.113   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.636  -3.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.456  -2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.009  -2.607   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.171  -1.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.574   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.034   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.034  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.575   2.302   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.420  -3.304   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.724  -4.335   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.058  -3.565   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.738  -2.058   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.206   0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   20                                             
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   36                                             
CONECT   19   18                                                            
CONECT   20   18    8   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   36                                             
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26                                                       
CONECT   31   25   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   36                                                       
CONECT   36   35   34   23   18                                             
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₉

Average Mass

504.5760 Da

Monoisotopic Mass

504.23593 Da

IUPAC Name

methyl (3S)-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]-3-hydroxypropanoate

Traditional Name

methyl (3S)-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]-3-hydroxypropanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H](O)[C@@]1(C)[C@@H](CC(=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](OC(=O)[C@H]3O[C@@]213)C1=COC=C1)C(C)(C)O

InChI Identifier

InChI=1S/C27H36O9/c1-23(2,32)16-11-18(29)26(5)15(25(16,4)17(28)12-19(30)33-6)7-9-24(3)20(14-8-10-34-13-14)35-22(31)21-27(24,26)36-21/h8,10,13,15-17,20-21,28,32H,7,9,11-12H2,1-6H3/t15-,16+,17+,20+,21-,24+,25-,26+,27-/m1/s1

InChI Key

TVQKRQLDABKLDX-KGEUPTMFSA-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
Citrus aurantium	LOTUS Database	35616633
Citrus medica	LOTUS Database	35616633
Microula sikkimensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.06	ChemAxon
pKa (Strongest Acidic)	14.32	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.8 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.72 m³·mol⁻¹	ChemAxon
Polarizability	52.57 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate (NP0213627)

MOL for NP0213627 (methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate)

3D MOL for NP0213627 (methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate)

3D SDF for NP0213627 (methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate)

3D-SDF for NP0213627 (methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate)

PDB for NP0213627 (methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate)

3D PDB for NP0213627 (methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate)

SMILES for NP0213627 (methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate)

INCHI for NP0213627 (methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate)

Structure for NP0213627 (methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate)

3D Structure for NP0213627 (methyl (3s)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate)