NP-MRD: Showing NP-Card for (+)-Hedychilactone B (NP0072933)

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Record Information

Version

1.0

Created at

2022-04-28 18:12:28 UTC

Updated at

2022-04-28 18:12:28 UTC

NP-MRD ID

NP0072933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Hedychilactone B

Description

(12E)-6beta,15-Dihydroxylabda-8(20),12-dien-16-oic acid 16,15-lactone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. (+)-Hedychilactone B is found in Hedychium coronarium and Hedychium coronarium KOEN. . It was first documented in 2022 (PMID: 35489815). Based on a literature review a significant number of articles have been published on (12E)-6beta,15-Dihydroxylabda-8(20),12-dien-16-oic acid 16,15-lactone (PMID: 35489814) (PMID: 35489813) (PMID: 35489812) (PMID: 35489811) (PMID: 35489810) (PMID: 35489809).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.0330    1.5113   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    0.3925   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -0.7289   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.9978   -1.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3701   -2.3239   -1.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -0.0423   -0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9871    0.0682   -0.0968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6353    0.5333   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -1.1818    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    1.1455    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    1.3371    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    1.2589    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.0622    0.7446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7788   -1.1535    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    0.0712    0.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5638   -1.2097    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -1.3900    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.5115    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    0.9120    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268    1.3475    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828    0.1605    0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -0.7713   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.6812   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    1.6262   -2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    2.3755   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -1.5927   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -0.4837   -3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -0.7403   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -2.8443   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    0.9757   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    1.2014   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -0.3370   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525    1.1223   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -2.1044    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -1.3807   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -1.0898    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864    2.1339    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806    0.8965    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313    2.3499    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    0.6311    2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    2.0602    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    1.3488    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -0.8781    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -2.1550    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -1.2439    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    0.8995    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -2.0841    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -1.4390    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -2.4278   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.0913    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    1.5617   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    1.8069   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    2.0356    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  6
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 15  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 13  1  0
 22 18  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  1
 16 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  6
  5 29  1  0
  6 30  1  6
M  END


  Mrv1652304282220122D          

 23 25  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  1 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 22  1  6  0  0  0
  1 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0072933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC[C@]2(C)[C@@H](C\C=C3/CCOC3=O)C(=C)C[C@@H](O)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17-,20+/m0/s1

> <INCHI_KEY>
NMJUQUGTCLZQRB-ORQKVXKBSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.45624313891889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-{2-[(1S,4R,4aS,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}oxolan-2-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.7841352463333333

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43875372487518105

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.02529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-{2-[(1S,4R,4aS,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.723   1.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.723   1.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.564  -9.300   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.377  -7.359   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2    6   13   23                                             
CONECT    2    1    3    9                                                  
CONECT    3    2    4    7    8                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    2   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    1   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20                                                            
CONECT   22    9                                                            
CONECT   23    1                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
(12E)-6b,15-Dihydroxylabda-8(20),12-dien-16-Oate 16,15-lactone	Generator
(12E)-6b,15-Dihydroxylabda-8(20),12-dien-16-Oic acid 16,15-lactone	Generator
(12E)-6beta,15-Dihydroxylabda-8(20),12-dien-16-Oate 16,15-lactone	Generator
(12E)-6Β,15-dihydroxylabda-8(20),12-dien-16-Oate 16,15-lactone	Generator
(12E)-6Β,15-dihydroxylabda-8(20),12-dien-16-Oic acid 16,15-lactone	Generator

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

(3E)-3-{2-[(1S,4R,4aS,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}oxolan-2-one

Traditional Name

(3E)-3-{2-[(1S,4R,4aS,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}oxolan-2-one

CAS Registry Number

Not Available

SMILES

CC1(C)CCC[C@]2(C)[C@@H](C\C=C3/CCOC3=O)C(=C)C[C@@H](O)[C@@H]12

InChI Identifier

InChI=1S/C20H30O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17-,20+/m0/s1

InChI Key

NMJUQUGTCLZQRB-ORQKVXKBSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hedychium coronarium	LOTUS Database	35616633
Hedychium coronarium KOEN.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	4.06	ALOGPS
logP	3.78	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.03 m³·mol⁻¹	ChemAxon
Polarizability	36.46 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

Not Available

Chemspider ID

10232828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16038718

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen Z, Ye X, Zhang Z, Zhao Q, Xiang Y, Xu N, Wang Q, Pan Y, Guo X, Wang Z: Genetic diversity and selection signatures of four indigenous pig breeds from eastern China. Anim Genet. 2022 Apr 30. doi: 10.1111/age.13208. [PubMed:35489815 ]
Wu A, Fahey MT, Cui D, El-Behesy B, Story DA: An evaluation of the outcome metric 'days alive and at home' in older patients after hip fracture surgery. Anaesthesia. 2022 Apr 30. doi: 10.1111/anae.15742. [PubMed:35489814 ]
Martinez-Pizarro S: Prolotherapy with dextrose to reduce pain in osteoarthritis of the knee. Reumatol Clin (Engl Ed). 2022 Apr;18(4):251-252. doi: 10.1016/j.reumae.2020.08.002. Epub 2021 Apr 5. [PubMed:35489813 ]
Gryspeerdt E, Mutluoglu M, Rummens S, Van Wambeke P, Peers K: Wasting of the hand is not fate! A case of missed true neurogenic thoracic outlet syndrome. Reumatol Clin (Engl Ed). 2022 Apr;18(4):249-250. doi: 10.1016/j.reumae.2021.05.005. [PubMed:35489812 ]
Tezcan ME, Volkan O, Mercan R, Sen N, Yilmaz-Oner S: Familial mediterranean fever patients may have unmet needs for the treatments of exertional leg pain and enthesitis. Reumatol Clin (Engl Ed). 2022 Apr;18(4):227-230. doi: 10.1016/j.reumae.2021.02.009. [PubMed:35489811 ]
Tugwell P, Tovey D: Editors' Choice March 2022: Harmonisation needed in a) assessing harms and b) guideline classification of certainty of evidence and strength. J Clin Epidemiol. 2022 Mar;143:A4-A5. doi: 10.1016/j.jclinepi.2022.01.019. [PubMed:35489810 ]
Rozema JJ, Zakaria N, Dhubhghaill SN: A deep look into animated eyes. J Optom. 2022 Apr-Jun;15(2):107-111. doi: 10.1016/j.optom.2022.02.001. [PubMed:35489809 ]
Authors unspecified: Expression of concern: "Glioma cell-derived FGF20 suppresses macrophage function by activating beta-catenin" [Cellular Signalling January 2022, 110,181]. Cell Signal. 2022 Jun;94:110312. doi: 10.1016/j.cellsig.2022.110312. Epub 2022 Mar 15. [PubMed:35489808 ]
Cesari M, Calvani R, Canevelli M, Marzetti E: Translation of Research on Sarcopenia Into Clinical Practice. J Am Med Dir Assoc. 2022 May;23(5):705-706. doi: 10.1016/j.jamda.2022.03.006. [PubMed:35489807 ]
Holleck JL, Jalbut MM, Rodwin BA, Chang JJ, Holleck ME, Merchant N: Improving Adherence to Risk Stratification Guidelines Regarding Venous Thromboembolism Prophylaxis. Jt Comm J Qual Patient Saf. 2022 May;48(5):301-303. doi: 10.1016/j.jcjq.2022.02.004. Epub 2022 Feb 12. [PubMed:35489805 ]

Showing NP-Card for (+)-Hedychilactone B (NP0072933)

MOL for NP0072933 ((+)-Hedychilactone B)

3D MOL for NP0072933 ((+)-Hedychilactone B)

3D SDF for NP0072933 ((+)-Hedychilactone B)

3D-SDF for NP0072933 ((+)-Hedychilactone B)

PDB for NP0072933 ((+)-Hedychilactone B)

3D PDB for NP0072933 ((+)-Hedychilactone B)

SMILES for NP0072933 ((+)-Hedychilactone B)

INCHI for NP0072933 ((+)-Hedychilactone B)

Structure for NP0072933 ((+)-Hedychilactone B)

3D Structure for NP0072933 ((+)-Hedychilactone B)