NP-MRD: Showing NP-Card for (1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid (NP0158090)

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Record Information

Version

2.0

Created at

2022-09-02 15:37:17 UTC

Updated at

2022-09-02 15:37:17 UTC

NP-MRD ID

NP0158090

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

Description

(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]Heptadecane-9-carboxylic acid belongs to the class of organic compounds known as diterpene glycosides. (1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid is found in Phaseolus coccineus. These are diterpenoids in which an isoprene unit is glycosylated (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]Heptadecane-9-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652307292020212D          

 40 45  0  0  1  0            999 V2000
    0.1402   -0.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0861    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4440    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7879    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  1 11  1  1  0  0  0
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  6 26  1  0  0  0  0
 31 29  1  0  0  0  0
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 36 34  1  1  0  0  0
 37 38  1  0  0  0  0
 22 39  1  1  0  0  0
 21 33  1  1  0  0  0
 32 40  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652307292020212D          

 40 45  0  0  1  0            999 V2000
    0.1402   -0.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0861    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5354    1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318    0.5193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6462    0.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -0.3056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6462   -0.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -0.7181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5028    0.5193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7884    0.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028   -0.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    0.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2173   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -1.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    1.3443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  0  0  0
  6  2  1  6  0  0  0
  8 10  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
  5 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 14  1  6  0  0  0
 25  5  1  0  0  0  0
 24 18  1  1  0  0  0
 24  1  1  0  0  0  0
 23 16  1  0  0  0  0
 23 15  1  6  0  0  0
  6 26  1  0  0  0  0
 31 29  1  0  0  0  0
 31 35  1  0  0  0  0
 29 27  1  0  0  0  0
 35 32  1  0  0  0  0
 27 36  1  0  0  0  0
 32 36  1  0  0  0  0
 27 28  1  6  0  0  0
 29 30  1  1  0  0  0
 31 37  1  6  0  0  0
 32 33  1  0  0  0  0
 36 34  1  1  0  0  0
 37 38  1  0  0  0  0
 22 39  1  1  0  0  0
 21 33  1  1  0  0  0
 32 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0158090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@H](C[C@@]21OC3=O)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O12/c1-9-5-23-8-24(9,34)4-3-12(23)25-6-10(35-20-16(29)15(28)14(27)11(7-26)36-20)18(30)22(2,21(33)37-25)17(25)13(23)19(31)32/h10-18,20,26-30,34H,1,3-8H2,2H3,(H,31,32)/t10-,11+,12+,13+,14+,15-,16+,17+,18-,20+,22-,23-,24-,25+/m0/s1

> <INCHI_KEY>
RWSSUUKUVKNZLZ-AWWNFJCHSA-N

> <FORMULA>
C25H34O12

> <MOLECULAR_WEIGHT>
526.535

> <EXACT_MASS>
526.205026535

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.666765115946944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-2.5175132383333327

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.188168012181322

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9072791309349997

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9047850570258541

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
119.3381

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUL-20         0                                  
HETATM    1  C   UNK     0       0.262  -1.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.027   1.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.703   2.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.128   3.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.271   1.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.473   2.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.695   0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.725   1.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.158   0.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.204   0.816   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.739  -2.508   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.246  -2.827   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.290  -3.653   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.201   2.506   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.366  -0.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.550  -2.881   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.237   0.043   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0      -1.201  -2.101   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      -0.214  -0.007   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      -2.538   1.739   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.871   0.969   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.871  -0.571   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.538  -1.340   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.204  -0.571   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.204   0.969   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.733   3.653   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.206   0.969   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.540   1.739   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.206  -0.570   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.540  -1.340   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.872  -1.340   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.539   0.969   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.205   1.739   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.872   3.279   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.539  -0.570   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.872   1.739   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.872  -2.880   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.206  -3.650   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.205  -1.341   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      -6.539   2.509   0.000  0.00  0.00           H+0
CONECT    1    9   11   24                                                  
CONECT    2    9    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9   19   25                                             
CONECT    6    4    8    2   26                                             
CONECT    7    8    9                                                       
CONECT    8    6    7   10                                                  
CONECT    9    5    7    2    1                                             
CONECT   10    8                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   15   25                                                       
CONECT   15   14   17   23                                                  
CONECT   16   23                                                            
CONECT   17   15                                                            
CONECT   18   24                                                            
CONECT   19    5                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23   39                                                  
CONECT   23   22   24   16   15                                             
CONECT   24   23   25   18    1                                             
CONECT   25   20   24   14    5                                             
CONECT   26    6                                                            
CONECT   27   29   36   28                                                  
CONECT   28   27                                                            
CONECT   29   31   27   30                                                  
CONECT   30   29                                                            
CONECT   31   29   35   37                                                  
CONECT   32   35   36   33   40                                             
CONECT   33   32   21                                                       
CONECT   34   36                                                            
CONECT   35   31   32                                                       
CONECT   36   27   32   34                                                  
CONECT   37   31   38                                                       
CONECT   38   37                                                            
CONECT   39   22                                                            
CONECT   40   32                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-Dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1,.0,.0,]heptadecane-9-carboxylate	Generator
GA8 2-glucoside	HMDB
GA8-Glucoside	HMDB
Gibberellin A8 2-O-beta-D-glucopyranoside	HMDB
Gibberellin A8 2-O-β-D-glucopyranoside	HMDB
Gibberellin A8 2-glucopyranoside	HMDB
Gibberellin A8 2-glucoside	HMDB
Gibberellin A8 glucoside	HMDB
Phaseolus e	HMDB
Phaseolus epsilon	HMDB
Phaseolus ε	HMDB

Chemical Formula

C₂₅H₃₄O₁₂

Average Mass

526.5350 Da

Monoisotopic Mass

526.20503 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@H](C[C@@]21OC3=O)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C25H34O12/c1-9-5-23-8-24(9,34)4-3-12(23)25-6-10(35-20-16(29)15(28)14(27)11(7-26)36-20)18(30)22(2,21(33)37-25)17(25)13(23)19(31)32/h10-18,20,26-30,34H,1,3-8H2,2H3,(H,31,32)/t10-,11+,12+,13+,14+,15-,16+,17+,18-,20+,22-,23-,24-,25+/m0/s1

InChI Key

RWSSUUKUVKNZLZ-AWWNFJCHSA-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
Phaseolus coccineus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
20-norgibberellane-6-carboxylic acid
20-norgibberellane diterpenoid
Diterpenoid
Diterpene lactone
Gibberellin
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Caprolactone
Oxepane
Monosaccharide
Gamma butyrolactone
Oxane
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Lactone
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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	-1.1	ALOGPS
logP	-2.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.34 m³·mol⁻¹	ChemAxon
Polarizability	52.67 Å³	ChemAxon
Number of Rings	6	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

HMDB0033412

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011448

KNApSAcK ID

Not Available

Chemspider ID

10374134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12305149

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,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid (NP0158090)

MOL for NP0158090 ((1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

3D MOL for NP0158090 ((1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

3D SDF for NP0158090 ((1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

3D-SDF for NP0158090 ((1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

PDB for NP0158090 ((1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

3D PDB for NP0158090 ((1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

SMILES for NP0158090 ((1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

INCHI for NP0158090 ((1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

Structure for NP0158090 ((1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

3D Structure for NP0158090 ((1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)