NP-MRD: Showing NP-Card for [(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid (NP0301131)

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Record Information

Version

1.0

Created at

2022-09-10 13:54:41 UTC

Updated at

2022-09-10 13:54:41 UTC

NP-MRD ID

NP0301131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid

Description

2-[(1S,2R,5S,6R,9R,10R,11R,15S,17S)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Icos-13-en-10-yl]acetic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. [(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid is found in Tripterygium wilfordii. Based on a literature review very few articles have been published on 2-[(1S,2R,5S,6R,9R,10R,11R,15S,17S)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Icos-13-en-10-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102215542D          

 37 41  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102215542D          

 37 41  0  0  1  0            999 V2000
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    0.1121   -0.9895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5512   -1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -1.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6437   -2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.0619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8617   -0.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5978    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -0.5179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3047    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -1.6038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7362   -2.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174   -2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
 13 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@]5(C)C[C@H](OC5=O)[C@]4(C)CC[C@@]23C)[C@@]1(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O6/c1-26(2,24(34)36-8)20-11-12-31(7)21(29(20,5)17-23(32)33)10-9-18-19-15-27(3)16-22(37-25(27)35)28(19,4)13-14-30(18,31)6/h9,19-22H,10-17H2,1-8H3,(H,32,33)/t19-,20-,21+,22-,27-,28+,29-,30+,31+/m0/s1

> <INCHI_KEY>
QZBDEVOGZSLFDG-XGDWWMEPSA-N

> <FORMULA>
C31H46O6

> <MOLECULAR_WEIGHT>
514.703

> <EXACT_MASS>
514.329439201

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.525731982149956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,5S,6R,9R,10R,11R,15S,17S)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0^{2,15}.0^{5,14}.0^{6,11}]icos-13-en-10-yl]acetic acid

> <JCHEM_LOGP>
5.7403753506666675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.582361362510952

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8077194579554074

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
140.08620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,5S,6R,9R,10R,11R,15S,17S)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0^{2,15}.0^{5,14}.0^{6,11}]icos-13-en-10-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.895  -4.140   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.382  -3.854   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.874  -2.400   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.879  -1.233   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.361  -2.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.074  -3.626   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.648  -0.600   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.848  -1.827   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.339  -0.373   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.826  -0.086   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.822  -1.253   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.313   0.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.330  -2.707   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.325  -3.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.812  -3.587   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.304  -2.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.209  -1.847   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.029  -3.151   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.559  -3.323   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.068  -4.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.795  -1.555   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.171   0.116   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.475  -0.704   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.648  -2.234   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.102  -2.742   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.718  -0.393   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.116   1.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.287   0.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.800   0.487   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.309  -0.967   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.435   0.568   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.843  -2.994   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.974  -4.039   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.609  -4.516   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.811  -5.479   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.577  -7.001   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.246  -4.921   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   30                                             
CONECT   12   11                                                            
CONECT   13   11   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   22   17   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   16   11   31                                             
CONECT   31   30                                                            
CONECT   32   13    8   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
2-[(1S,2R,5S,6R,9R,10R,11R,15S,17S)-9-(1-Methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0,.0,.0,]icos-13-en-10-yl]acetate	Generator

Chemical Formula

C₃₁H₄₆O₆

Average Mass

514.7030 Da

Monoisotopic Mass

514.32944 Da

IUPAC Name

2-[(1S,2R,5S,6R,9R,10R,11R,15S,17S)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0^{2,15}.0^{5,14}.0^{6,11}]icos-13-en-10-yl]acetic acid

Traditional Name

[(1S,2R,5S,6R,9R,10R,11R,15S,17S)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0^{2,15}.0^{5,14}.0^{6,11}]icos-13-en-10-yl]acetic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@]5(C)C[C@H](OC5=O)[C@]4(C)CC[C@@]23C)[C@@]1(C)CC(O)=O

InChI Identifier

InChI=1S/C31H46O6/c1-26(2,24(34)36-8)20-11-12-31(7)21(29(20,5)17-23(32)33)10-9-18-19-15-27(3)16-22(37-25(27)35)28(19,4)13-14-30(18,31)6/h9,19-22H,10-17H2,1-8H3,(H,32,33)/t19-,20-,21+,22-,27-,28+,29-,30+,31+/m0/s1

InChI Key

QZBDEVOGZSLFDG-XGDWWMEPSA-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
Tripterygium wilfordii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Hydroxysteroid
16-oxosteroid
Oxosteroid
16-hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
Caprolactone
Oxepane
Gamma butyrolactone
Methyl ester
Oxolane
Carboxylic acid ester
Lactone
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.74	ChemAxon
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.09 m³·mol⁻¹	ChemAxon
Polarizability	57.53 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	No	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

10215814

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21593291

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid (NP0301131)

MOL for NP0301131 ([(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid)

3D MOL for NP0301131 ([(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid)

3D SDF for NP0301131 ([(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid)

3D-SDF for NP0301131 ([(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid)

PDB for NP0301131 ([(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid)

3D PDB for NP0301131 ([(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid)

SMILES for NP0301131 ([(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid)

INCHI for NP0301131 ([(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid)

Structure for NP0301131 ([(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid)

3D Structure for NP0301131 ([(1s,2r,5s,6r,9r,10r,11r,15s,17s)-9-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,6,10,17-pentamethyl-18-oxo-19-oxapentacyclo[15.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]icos-13-en-10-yl]acetic acid)