NP-MRD: Showing NP-Card for (3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one (NP0322694)

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Record Information

Version

1.0

Created at

2022-09-12 01:37:04 UTC

Updated at

2022-09-12 01:37:05 UTC

NP-MRD ID

NP0322694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one

Description

Ent-16-Hydroxy-3-oxo-13-epi-manoyl oxide belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one is found in Excoecaria agallocha. It was first documented in 2022 (PMID: 36127135). Based on a literature review a significant number of articles have been published on ent-16-Hydroxy-3-oxo-13-epi-manoyl oxide (PMID: 36127132) (PMID: 36127112) (PMID: 36126900) (PMID: 36126861).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
    5.1723    0.1708    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    0.8221   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.1642   -0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0737   -0.3634   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -1.2752   -1.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -1.0261    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.5004    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -0.4033    0.6969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9091    0.9602    0.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6469    1.2568    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    2.0689    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.7131    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    0.3791    0.4948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3237    0.1799   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -0.7468    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    1.5179   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -0.2753   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   -0.3571   -1.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -0.6347   -2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -0.4846   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -0.6371   -0.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3922   -2.0578    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.0291   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190   -0.8417    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    0.7116    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.8537   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -0.9125   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    0.4505   -2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -0.8102   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -1.8666    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -0.9042    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.9938   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -2.3349    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -0.5366    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    0.4317    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    1.5093    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    2.1555    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    2.7741   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    2.7764    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    1.7388   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    2.4720    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    0.2727    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -1.1666    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248   -1.5476    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694   -0.2081    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1458    1.2378   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    2.1686   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    1.9787    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -1.6848   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -0.0069   -3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -1.3372   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    0.4290   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -2.2571   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -2.7252   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -2.3266    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  1  1
  9 23  1  0
 23  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8 21  1  0
 21 22  1  6
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  2  0
  3  2  1  1
  2  1  2  3
 17 14  1  0
 21 13  1  0
  8  9  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 13 42  1  1
 12 40  1  0
 12 41  1  0
 11 38  1  0
 11 39  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  1
 22 53  1  0
 22 54  1  0
 22 55  1  0
 20 51  1  0
 20 52  1  0
 19 49  1  0
 19 50  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv1652309122203372D          

 23 25  0  0  1  0            999 V2000
    4.5032    1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
  9 23  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@@H]2CC[C@]3(C)O[C@](CO)(CC[C@@H]3[C@]2(C)CCC1=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-6-20(13-21)12-8-15-18(4)10-9-16(22)17(2,3)14(18)7-11-19(15,5)23-20/h6,14-15,21H,1,7-13H2,2-5H3/t14-,15+,18+,19-,20-/m0/s1

> <INCHI_KEY>
VGHBPRLIBBSXGG-OGIZJXODSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76225036467394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4aS,6aR,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-8-one

> <JCHEM_LOGP>
3.784368433333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.322468903654158

> <JCHEM_PKA_STRONGEST_BASIC>
-3.095151719771647

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
91.70969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aS,6aR,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one

> <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       8.406   3.276   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.406  -1.736   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6   23                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   11   23                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   13    8   22                                             
CONECT   22   21                                                            
CONECT   23    9    3                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₃

Average Mass

320.4730 Da

Monoisotopic Mass

320.23514 Da

IUPAC Name

(3R,4aS,6aR,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-8-one

Traditional Name

(3R,4aS,6aR,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one

CAS Registry Number

Not Available

SMILES

CC1(C)[C@@H]2CC[C@]3(C)O[C@](CO)(CC[C@@H]3[C@]2(C)CCC1=O)C=C

InChI Identifier

InChI=1S/C20H32O3/c1-6-20(13-21)12-8-15-18(4)10-9-16(22)17(2,3)14(18)7-11-19(15,5)23-20/h6,14-15,21H,1,7-13H2,2-5H3/t14-,15+,18+,19-,20-/m0/s1

InChI Key

VGHBPRLIBBSXGG-OGIZJXODSA-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
Excoecaria agallocha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Polycyclic triterpenoid
Naphthopyranone
Naphthopyran
Naphthalene
Oxane
Pyran
Ketone
Cyclic ketone
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	3.78	ChemAxon
pKa (Strongest Acidic)	14.32	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.71 m³·mol⁻¹	ChemAxon
Polarizability	36.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00037098

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

15213872

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liang J, Zhang X, Liu TQ, Gao XD, Liang WB, Qi W, Qian LJ, Li Z, Chen XM: Macroscopic Heterostructure Membrane of Graphene Oxide/Porous Graphene/Graphene Oxide for Selective Separation of Deuterium Water from Natural Water. Adv Mater. 2022 Dec;34(49):e2206524. doi: 10.1002/adma.202206524. Epub 2022 Oct 26. [PubMed:36127132 ]
Keefer SE, Kochli DE, Calu DJ: Inactivation of the Basolateral Amygdala to Insular Cortex Pathway Makes Sign-Tracking Sensitive to Outcome Devaluation. eNeuro. 2022 Sep 28;9(5):ENEURO.0156-22.2022. doi: 10.1523/ENEURO.0156-22.2022. Print 2022 Sep-Oct. [PubMed:36127135 ]
Foshati S, Askari G, Bagherniya M, Mortazavi M, Moeinzadeh F, Taheri S, Heidari Z, Rouhani MH: Association between nutritional, inflammatory and oxidative status (NIOS) and risk of adverse outcomes in patients on haemodialysis (HD): the NIOS-HD prospective cohort study protocol. BMJ Open. 2022 Sep 20;12(9):e064367. doi: 10.1136/bmjopen-2022-064367. [PubMed:36127112 ]
Abou El-Ela AS, Ntiri ES, Munawar A, Shi XX, Zhang C, Pilianto J, Zhang Y, Chen M, Zhou W, Zhu ZR: Silver and copper-oxide nanoparticles prepared with GA(3) induced defense in rice plants and caused mortalities to the brown planthopper, Nilaparvata lugens (Stal). NanoImpact. 2022 Oct;28:100428. doi: 10.1016/j.impact.2022.100428. Epub 2022 Sep 17. [PubMed:36126900 ]
Valek L, Tran BN, Tegeder I: Cold avoidance and heat pain hypersensitivity in neuronal nucleoredoxin knockout mice. Free Radic Biol Med. 2022 Nov 1;192:84-97. doi: 10.1016/j.freeradbiomed.2022.09.010. Epub 2022 Sep 17. [PubMed:36126861 ]
LOTUS database [Link]

Showing NP-Card for (3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one (NP0322694)

MOL for NP0322694 ((3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one)

3D MOL for NP0322694 ((3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one)

3D SDF for NP0322694 ((3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one)

3D-SDF for NP0322694 ((3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one)

PDB for NP0322694 ((3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one)

3D PDB for NP0322694 ((3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one)

SMILES for NP0322694 ((3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one)

INCHI for NP0322694 ((3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one)

Structure for NP0322694 ((3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one)

3D Structure for NP0322694 ((3r,4as,6ar,10ar,10br)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-octahydronaphtho[2,1-b]pyran-8-one)