NP-MRD: Showing NP-Card for 2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate (NP0252458)

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Record Information

Version

2.0

Created at

2022-09-07 15:58:38 UTC

Updated at

2022-09-07 15:58:39 UTC

NP-MRD ID

NP0252458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

Description

Spicaledonine belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. 2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate is found in Prumnopitys andina. Based on a literature review very few articles have been published on Spicaledonine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217582D          

 48 52  0  0  0  0            999 V2000
   -0.3034    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    1.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    1.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    0.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -0.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 16  1  0  0  0  0
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  3 19  1  0  0  0  0
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 28 33  1  0  0  0  0
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 36 37  2  0  0  0  0
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 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
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 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  6
 26 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  1
 31 78  1  0
 31 79  1  0
 31 80  1  0
 47 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  0
 48 96  1  0
 48 97  1  0
  7 52  1  1
  8 53  1  0
  9 54  1  6
 17 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
M  END


  Mrv1652309072217582D          

 48 52  0  0  0  0            999 V2000
   -0.3034    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    1.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    1.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    0.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -0.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    2.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961    2.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -1.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -2.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -3.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   -2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -3.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    1.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    3.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    2.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  1  0  0  0  0
  2 45  1  0  0  0  0
 21 45  1  0  0  0  0
 33 45  1  0  0  0  0
 39 46  1  0  0  0  0
 33 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(=O)CC2C(OC(C)=O)C34C(=C)C(CCC3(C)C(OC(C)=O)C(OC(C)=O)C14C2(C)C)OC(=O)C(O)C(N(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO10/c1-19-26(42)18-25-30(45-21(3)39)37-20(2)27(48-33(44)29(43)28(38(9)10)24-14-12-11-13-15-24)16-17-35(37,8)31(46-22(4)40)32(47-23(5)41)36(19,37)34(25,6)7/h11-15,19,25,27-32,43H,2,16-18H2,1,3-10H3

> <INCHI_KEY>
XYWMVQVOXQGCCB-UHFFFAOYSA-N

> <FORMULA>
C37H49NO10

> <MOLECULAR_WEIGHT>
667.796

> <EXACT_MASS>
667.335646782

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.48344362562842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

> <JCHEM_LOGP>
2.9769850516666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.991954558153118

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.022861368516732

> <JCHEM_PKA_STRONGEST_BASIC>
8.227331812646844

> <JCHEM_POLAR_SURFACE_AREA>
145.73999999999998

> <JCHEM_REFRACTIVITY>
172.22020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.566   3.428   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.439   1.893   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.980   2.050   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.630   3.446   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.164   3.581   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.814   4.977   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.048   2.320   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.398   0.924   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.582   2.455   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.466   1.194   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.816  -0.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.700  -1.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.234  -1.328   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.884   0.069   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.000   1.330   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -7.232   3.852   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -8.766   3.987   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.348   5.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.847   0.776   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.166  -0.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.599  -0.707   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.451  -1.990   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.086  -2.103   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.623  -3.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.207  -4.768   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.745  -4.698   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.502  -6.135   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.595  -1.863   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.664  -2.972   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.239  -4.452   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.309  -5.560   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.662  -5.879   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.897  -0.315   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.456  -0.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.724  -2.370   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.693   0.153   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.151  -0.341   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.319   1.714   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.757   2.244   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.122   2.111   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.223   3.362   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.857   4.765   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.042   6.016   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.389   4.919   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.449   0.541   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.432   0.995   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.969   1.089   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.607  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   45                                             
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   45   46                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40    2   21   33                                             
CONECT   46   39   33   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉NO₁₀

Average Mass

667.7960 Da

Monoisotopic Mass

667.33565 Da

IUPAC Name

2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

Traditional Name

2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

CAS Registry Number

Not Available

SMILES

CC1C(=O)CC2C(OC(C)=O)C34C(=C)C(CCC3(C)C(OC(C)=O)C(OC(C)=O)C14C2(C)C)OC(=O)C(O)C(N(C)C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H49NO10/c1-19-26(42)18-25-30(45-21(3)39)37-20(2)27(48-33(44)29(43)28(38(9)10)24-14-12-11-13-15-24)16-17-35(37,8)31(46-22(4)40)32(47-23(5)41)36(19,37)34(25,6)7/h11-15,19,25,27-32,43H,2,16-18H2,1,3-10H3

InChI Key

XYWMVQVOXQGCCB-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
Prumnopitys andina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

3,11-cyclotaxane diterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Ketone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Carboxylic acid derivative
Organonitrogen compound
Organopnictogen compound
Alcohol
Organic oxygen compound
Amine
Organooxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.98	ChemAxon
pKa (Strongest Acidic)	12.02	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	145.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	172.22 m³·mol⁻¹	ChemAxon
Polarizability	69.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00049518

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

14446182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate (NP0252458)

MOL for NP0252458 (2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

3D MOL for NP0252458 (2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

3D SDF for NP0252458 (2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

3D-SDF for NP0252458 (2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

PDB for NP0252458 (2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

3D PDB for NP0252458 (2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

SMILES for NP0252458 (2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

INCHI for NP0252458 (2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

Structure for NP0252458 (2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

3D Structure for NP0252458 (2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)