NP-MRD: Showing NP-Card for (1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate (NP0330515)

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Record Information

Version

1.0

Created at

2022-09-12 15:56:40 UTC

Updated at

2022-09-12 15:56:40 UTC

NP-MRD ID

NP0330515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate

Description

CHEMBL340443 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. (1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate is found in Taxus cuspidata. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on CHEMBL340443 (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217562D          

 65 71  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122217562D          

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M  END
> <DATABASE_ID>
NP0330515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H](OC(=O)\C=C\C3=CC=CC=C3)[C@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(=C)[C@H]3[C@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H](CC1=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C56H54O9/c1-37-44(57)36-43-52(63-47(59)31-27-40-20-12-7-13-21-40)51-38(2)45(62-46(58)30-26-39-18-10-6-11-19-39)34-35-56(51,5)54(65-49(61)33-29-42-24-16-9-17-25-42)53(50(37)55(43,3)4)64-48(60)32-28-41-22-14-8-15-23-41/h6-33,43,45,51-54H,2,34-36H2,1,3-5H3/b30-26+,31-27+,32-28+,33-29+/t43-,45-,51-,52+,53+,54-,56+/m0/s1

> <INCHI_KEY>
OWUMWCHTXIXFSW-OLQMYOCQSA-N

> <FORMULA>
C56H54O9

> <MOLECULAR_WEIGHT>
871.039

> <EXACT_MASS>
870.376783319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
96.24256314045397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
12.631998469666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.476449330087664

> <JCHEM_PKA_STRONGEST_BASIC>
-5.87009402999309

> <JCHEM_POLAR_SURFACE_AREA>
122.27000000000001

> <JCHEM_REFRACTIVITY>
252.87590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.968   4.296   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.259   2.783   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.714   2.279   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.878   3.286   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.588   4.799   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.133   5.303   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.752   5.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.462   7.319   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.626   8.327   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.336   9.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.500  10.847   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.955  10.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.246   8.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.081   7.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.004   0.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.840  -0.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.385   0.263   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.843  -1.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.094   1.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.740   2.662   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.080   4.164   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.949   5.210   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.478   4.753   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.289   6.712   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.158   7.757   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.498   9.259   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.367  10.304   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.706  11.806   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.177  12.263   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.308  11.218   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.968   9.716   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.125   2.443   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.533   2.727   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.422   1.606   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.920   1.945   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.945   0.118   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.896  -1.009   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.505  -0.309   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.870  -1.199   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.523  -2.699   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.648  -3.750   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.122  -3.301   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.301  -5.251   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.427  -6.302   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.079  -7.802   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.205  -8.853   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.857 -10.353   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.384 -10.803   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.259  -9.752   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.606  -8.251   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.456  -1.003   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.235  -2.332   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.775  -2.321   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.536  -0.982   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.554  -3.650   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.094  -3.639   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.873  -4.968   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.413  -4.957   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.192  -6.286   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.431  -7.624   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.891  -7.635   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.112  -6.306   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.937   1.040   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.200   0.159   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.456   1.294   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                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   51                                             
CONECT   18   17                                                            
CONECT   19   17    2   20                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   20   33   63                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   63                                                  
CONECT   39   38   40   51                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   39   17   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   57                                                       
CONECT   63   38   32   64   65                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₅₄O₉

Average Mass

871.0390 Da

Monoisotopic Mass

870.37678 Da

IUPAC Name

(1R,2R,3R,5S,8R,9R,10R)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2E)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,2R,3R,5S,8R,9R,10R)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2E)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1=C2[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H](OC(=O)\C=C\C3=CC=CC=C3)[C@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(=C)[C@H]3[C@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H](CC1=O)C2(C)C

InChI Identifier

InChI=1S/C56H54O9/c1-37-44(57)36-43-52(63-47(59)31-27-40-20-12-7-13-21-40)51-38(2)45(62-46(58)30-26-39-18-10-6-11-19-39)34-35-56(51,5)54(65-49(61)33-29-42-24-16-9-17-25-42)53(50(37)55(43,3)4)64-48(60)32-28-41-22-14-8-15-23-41/h6-33,43,45,51-54H,2,34-36H2,1,3-5H3/b30-26+,31-27+,32-28+,33-29+/t43-,45-,51-,52+,53+,54-,56+/m0/s1

InChI Key

OWUMWCHTXIXFSW-OLQMYOCQSA-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 cuspidata	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
Cyclohexenone
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
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	12.63	ChemAxon
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	122.27 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	252.88 m³·mol⁻¹	ChemAxon
Polarizability	96.24 Å³	ChemAxon
Number of Rings	7	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

Not Available

Chemspider ID

23207819

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44351356

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate (NP0330515)

MOL for NP0330515 ((1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0330515 ((1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0330515 ((1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0330515 ((1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0330515 ((1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0330515 ((1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0330515 ((1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0330515 ((1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0330515 ((1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0330515 ((1r,2r,3r,5s,8r,9r,10r)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris({[(2e)-3-phenylprop-2-enoyl]oxy})tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)