NP-MRD: Showing NP-Card for (1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate (NP0224304)

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Record Information

Version

2.0

Created at

2022-09-06 02:37:53 UTC

Updated at

2022-09-06 02:37:53 UTC

NP-MRD ID

NP0224304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate

Description

(1R)-1,1aalpha,1bbeta,4,4abeta,7aalpha,7b,8,9,9a-Decahydro-1beta-(acetoxymethyl)-7balpha-hydroxy-3-(hydroxymethyl)-9beta,9aalpha-bis(isobutyryloxy)-1,6,8alpha-trimethyl-5H-cyclopropa[3,4]benzo[1,2-e]azulene-5-one belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. (1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate is found in Euphorbia lamarckii. Based on a literature review very few articles have been published on (1R)-1,1aalpha,1bbeta,4,4abeta,7aalpha,7b,8,9,9a-Decahydro-1beta-(acetoxymethyl)-7balpha-hydroxy-3-(hydroxymethyl)-9beta,9aalpha-bis(isobutyryloxy)-1,6,8alpha-trimethyl-5H-cyclopropa[3,4]benzo[1,2-e]azulene-5-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062204372D          

 39 42  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062204372D          

 39 42  0  0  1  0            999 V2000
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    4.9502   -0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283   -2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -1.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229   -1.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7401   -2.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -2.6460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5471   -3.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -2.8332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9401   -3.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -5.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -5.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.2310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0137   -2.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -3.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -4.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -4.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -3.9226    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 20  1  1  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
  8 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2[C@](C)(COC(C)=O)[C@]12OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O9/c1-14(2)26(34)38-25-17(6)29(36)21-9-16(5)23(33)20(21)10-19(12-31)11-22(29)24-28(8,13-37-18(7)32)30(24,25)39-27(35)15(3)4/h9,11,14-15,17,20-22,24-25,31,36H,10,12-13H2,1-8H3/t17-,20+,21-,22+,24-,25-,28+,29+,30-/m1/s1

> <INCHI_KEY>
IADCEPPDLBTECH-ADOCXEFDSA-N

> <FORMULA>
C30H42O9

> <MOLECULAR_WEIGHT>
546.657

> <EXACT_MASS>
546.282882932

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.759558060516056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,10S,11R,12R,13S,14R,15R)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl 2-methylpropanoate

> <JCHEM_LOGP>
2.6105424366666643

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.958277839988675

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.918058638798662

> <JCHEM_PKA_STRONGEST_BASIC>
-1.94195005258483

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
141.95420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,10S,11R,12R,13S,14R,15R)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.170   0.162   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.641  -0.023   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.717   1.209   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.036  -1.439   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.507  -1.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.097  -3.040   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.193  -3.882   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.597  -2.691   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.097  -2.341   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.319  -0.818   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.650  -0.042   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.528   1.493   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.796   2.367   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.086  -0.598   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.546  -2.067   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.026  -2.493   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.240  -1.545   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.079  -4.032   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.356  -4.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.632  -4.558   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.685  -3.344   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.149  -3.466   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.115  -4.665   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.702  -4.939   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.755  -6.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.202  -5.289   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.755  -6.762   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.807  -7.886   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.307  -7.537   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.360  -9.360   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.413 -10.484   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.860  -9.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.150  -4.165   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.026  -5.217   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.375  -6.717   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.638  -7.598   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.749  -7.769   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.400  -9.269   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.223  -7.322   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   33                                             
CONECT    7    6                                                            
CONECT    8    6    9   33                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21    9   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26    8    6   34                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
(1R)-1,1Aalpha,1bbeta,4,4abeta,7aalpha,7b,8,9,9a-decahydro-1b-(acetoxymethyl)-7balpha-hydroxy-3-(hydroxymethyl)-9b,9aalpha-bis(isobutyryloxy)-1,6,8a-trimethyl-5H-cyclopropa[3,4]benzo[1,2-e]azulene-5-one	Generator
(1R)-1,1Aalpha,1bbeta,4,4abeta,7aalpha,7b,8,9,9a-decahydro-1β-(acetoxymethyl)-7balpha-hydroxy-3-(hydroxymethyl)-9β,9aalpha-bis(isobutyryloxy)-1,6,8α-trimethyl-5H-cyclopropa[3,4]benzo[1,2-e]azulene-5-one	Generator

Chemical Formula

C₃₀H₄₂O₉

Average Mass

546.6570 Da

Monoisotopic Mass

546.28288 Da

IUPAC Name

(1R,2R,6S,10S,11R,12R,13S,14R,15R)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2[C@](C)(COC(C)=O)[C@]12OC(=O)C(C)C

InChI Identifier

InChI=1S/C30H42O9/c1-14(2)26(34)38-25-17(6)29(36)21-9-16(5)23(33)20(21)10-19(12-31)11-22(29)24-28(8,13-37-18(7)32)30(24,25)39-27(35)15(3)4/h9,11,14-15,17,20-22,24-25,31,36H,10,12-13H2,1-8H3/t17-,20+,21-,22+,24-,25-,28+,29+,30-/m1/s1

InChI Key

IADCEPPDLBTECH-ADOCXEFDSA-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
Euphorbia lamarckii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Tigliane diterpenoid
Tricarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	2.61	ChemAxon
pKa (Strongest Acidic)	13.92	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	141.95 m³·mol⁻¹	ChemAxon
Polarizability	58.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

15487601

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate (NP0224304)

MOL for NP0224304 ((1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate)

3D MOL for NP0224304 ((1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate)

3D SDF for NP0224304 ((1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate)

3D-SDF for NP0224304 ((1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate)

PDB for NP0224304 ((1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate)

3D PDB for NP0224304 ((1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate)

SMILES for NP0224304 ((1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate)

INCHI for NP0224304 ((1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate)

Structure for NP0224304 ((1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate)

3D Structure for NP0224304 ((1r,2r,6s,10s,11r,12r,13s,14r,15r)-12-[(acetyloxy)methyl]-1-hydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl 2-methylpropanoate)