NP-MRD: Showing NP-Card for [(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol (NP0260194)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 02:16:47 UTC

Updated at

2022-09-08 02:16:47 UTC

NP-MRD ID

NP0260194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol

Description

Kingidiol belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. [(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol is found in Nidorella ivifolia. [(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol was first documented in 2020 (PMID: 32197377). Based on a literature review very few articles have been published on Kingidiol (PMID: 35038565).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.9776    1.9647   -2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    1.1727   -1.7307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0769    2.0794   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    1.3994   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613    0.4062    0.5741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2960    1.2433    1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    1.8539    2.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -0.4614    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -0.0594    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390   -1.0405    1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -1.5523    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -1.9670    1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -1.7091    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695   -0.4425   -0.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5488    0.1948   -0.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4280    1.0110    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -0.7145   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -1.7929   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -1.4244   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -0.9867   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259   -0.7456    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -0.9976    1.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -1.4076    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.9951   -2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    2.0116   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.5065   -3.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125    0.5182   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    2.6939   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    2.8356   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    2.1215   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    0.8588   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.7467    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    2.1053    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    2.7849    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    0.0439   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    0.8878    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -0.8826    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -2.2079    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -3.0922    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -1.5725    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.6949    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370   -2.6301    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -0.8772   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.7097    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.9553   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.1275    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -1.0617   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -0.0362   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -2.7200   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -2.1917   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -0.8925   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -0.3890    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -1.6782    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  5 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  8  2  0
  8  9  1  0
  9 10  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 23  2  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 15  2  1  0
 20 19  1  0
  8  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
 14 43  1  6
 13 41  1  0
 13 42  1  0
 12 39  1  0
 12 40  1  0
 11 38  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 23 53  1  0
 21 52  1  0
 20 51  1  0
M  END


  Mrv1652309082204162D          

 23 25  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.1434   -1.2375    0.0000 C   0  0  2  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
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -4.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -5.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -4.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -3.9213    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  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0260194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]2(CO)[C@H](CCC=C2CO)[C@@]1(C)CCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-15-6-10-20(14-22)17(12-21)4-3-5-18(20)19(15,2)9-7-16-8-11-23-13-16/h4,8,11,13,15,18,21-22H,3,5-7,9-10,12,14H2,1-2H3/t15-,18-,19+,20-/m1/s1

> <INCHI_KEY>
UPPCYNBPSSGVOI-GEALJGNFSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.87801442526058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2R,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl]methanol

> <JCHEM_LOGP>
3.324078167333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.40339469606208

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.791393623396196

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7368139880050713

> <JCHEM_POLAR_SURFACE_AREA>
53.6

> <JCHEM_REFRACTIVITY>
92.9088

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.037  -7.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.713  -8.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.605  -9.559   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.245  -8.836   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.512  -7.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   14                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14    2   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

[(1S,2R,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl]methanol

Traditional Name

[(1S,2R,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]2(CO)[C@H](CCC=C2CO)[C@@]1(C)CCC1=COC=C1

InChI Identifier

InChI=1S/C20H30O3/c1-15-6-10-20(14-22)17(12-21)4-3-5-18(20)19(15,2)9-7-16-8-11-23-13-16/h4,8,11,13,15,18,21-22H,3,5-7,9-10,12,14H2,1-2H3/t15-,18-,19+,20-/m1/s1

InChI Key

UPPCYNBPSSGVOI-GEALJGNFSA-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
Nidorella ivifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.32	ChemAxon
pKa (Strongest Acidic)	14.79	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.91 m³·mol⁻¹	ChemAxon
Polarizability	36.88 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

C00023205

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

101676949

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gutierrez-Roman AS, Trejo-Tapia G, Gonzalez-Cortazar M, Jimenez-Ferrer E, Trejo-Espino JL, Zamilpa A, Ble-Gonzalez EA, Camacho-Diaz BH, Herrera-Ruiz M: Anti-arthritic and anti-inflammatory effects of Baccharis conferta Kunth in a kaolin/carrageenan-induced monoarthritis model. J Ethnopharmacol. 2022 Apr 24;288:114996. doi: 10.1016/j.jep.2022.114996. Epub 2022 Jan 15. [PubMed:35038565 ]
Ana Silvia GR, Gabriela TT, Maribel HR, Nayeli MB, Jose Luis TE, Alejandro Z, Manases GC: Effect of Terpenoids and Flavonoids Isolated from Baccharis conferta Kunth on TPA-Induced Ear Edema in Mice. Molecules. 2020 Mar 18;25(6):1379. doi: 10.3390/molecules25061379. [PubMed:32197377 ]
LOTUS database [Link]

Showing NP-Card for [(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol (NP0260194)

MOL for NP0260194 ([(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol)

3D MOL for NP0260194 ([(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol)

3D SDF for NP0260194 ([(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol)

3D-SDF for NP0260194 ([(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol)

PDB for NP0260194 ([(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol)

3D PDB for NP0260194 ([(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol)

SMILES for NP0260194 ([(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol)

INCHI for NP0260194 ([(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol)

Structure for NP0260194 ([(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol)

3D Structure for NP0260194 ([(1s,2r,4as,8ar)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methanol)