NP-MRD: Showing NP-Card for 9-Deacetyltaxinine E (NP0139328)

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Record Information

Version

2.0

Created at

2022-06-29 19:49:26 UTC

Updated at

2022-06-29 19:49:26 UTC

NP-MRD ID

NP0139328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-Deacetyltaxinine E

Description

284672-78-2 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. 9-Deacetyltaxinine E is found in Taxus canadensis. Based on a literature review very few articles have been published on 284672-78-2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221492D          

 44 47  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306292221492D          

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    1.0509    1.3189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9379    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    0.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2355    1.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    2.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    2.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    2.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477    3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    3.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    4.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    5.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193    4.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -1.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -1.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -1.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  1  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  9 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
  6 39  1  6  0  0  0
  5 40  1  1  0  0  0
  4 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3C(=C)[C@H](CC[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O9/c1-19-26(44-28(39)15-14-24-12-10-9-11-13-24)16-17-35(8)30(19)31(42-22(4)37)25-18-27(41-21(3)36)20(2)29(34(25,6)7)32(33(35)40)43-23(5)38/h9-15,25-27,30-33,40H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27-,30-,31+,32+,33-,35+/m0/s1

> <INCHI_KEY>
MNKBCBWUAFDXSP-JVJUJCKXSA-N

> <FORMULA>
C35H44O9

> <MOLECULAR_WEIGHT>
608.728

> <EXACT_MASS>
608.298532997

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.60807635397117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,5S,8R,9R,10R,13S)-2,10,13-tris(acetyloxy)-9-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.290174841000001

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.641081309395005

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3931910352706245

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
162.44959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,5S,8R,9R,10R,13S)-2,10,13-tris(acetyloxy)-9-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.274  -0.995   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.242   0.148   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.352  -0.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.728  -1.158   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.323  -0.966   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.241   0.296   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.696  -0.209   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.861   0.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.570   2.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.115   2.816   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.825   4.329   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.951   1.809   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.585   2.682   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.962   2.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.751   1.075   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.270   1.325   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.020   0.203   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.342   2.762   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.803   1.645   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.306   1.981   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.348   0.847   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.851   1.182   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.887  -0.622   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.917   4.185   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.780   5.225   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.312   4.760   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.112   6.728   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.735   3.319   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.444   4.832   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.990   5.336   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.609   5.839   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.319   7.352   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.483   8.359   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.193   9.872   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.357  10.879   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.812  10.375   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.103   8.862   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.938   7.854   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.702  -1.173   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.103  -2.293   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.382  -2.659   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.508  -3.709   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.981  -3.259   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.162  -5.210   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7   12   39                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14    3   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   13   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    9   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39    6                                                            
CONECT   40    5                                                            
CONECT   41    4   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₉

Average Mass

608.7280 Da

Monoisotopic Mass

608.29853 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3C(=C)[C@H](CC[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C35H44O9/c1-19-26(44-28(39)15-14-24-12-10-9-11-13-24)16-17-35(8)30(19)31(42-22(4)37)25-18-27(41-21(3)36)20(2)29(34(25,6)7)32(33(35)40)43-23(5)38/h9-15,25-27,30-33,40H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27-,30-,31+,32+,33-,35+/m0/s1

InChI Key

MNKBCBWUAFDXSP-JVJUJCKXSA-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
Taxus canadensis	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

Taxane diterpenoid
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
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

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

8683328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10507927

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 9-Deacetyltaxinine E (NP0139328)

MOL for NP0139328 (9-Deacetyltaxinine E)

3D MOL for NP0139328 (9-Deacetyltaxinine E)

3D SDF for NP0139328 (9-Deacetyltaxinine E)

3D-SDF for NP0139328 (9-Deacetyltaxinine E)

PDB for NP0139328 (9-Deacetyltaxinine E)

3D PDB for NP0139328 (9-Deacetyltaxinine E)

SMILES for NP0139328 (9-Deacetyltaxinine E)

INCHI for NP0139328 (9-Deacetyltaxinine E)

Structure for NP0139328 (9-Deacetyltaxinine E)

3D Structure for NP0139328 (9-Deacetyltaxinine E)