NP-MRD: Showing NP-Card for (2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol (NP0206022)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 02:06:21 UTC

Updated at

2022-09-05 02:06:21 UTC

NP-MRD ID

NP0206022

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol

Description

Confluentin belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol is found in Albatrellus flettii, Albatrellus confluens and Baorangia pseudocalopus. (2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol was first documented in 2003 (PMID: 12761765). Based on a literature review a significant number of articles have been published on confluentin (PMID: 19644795) (PMID: 23305465) (PMID: 32369483) (PMID: 31791817) (PMID: 34854776) (PMID: 22667149).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    7.8118    1.1483    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    1.0973    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    2.3701    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -0.0286   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -0.0450   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -0.9972    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -0.9132   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -1.2704   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -0.5198   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.4051   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -1.3418    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -1.3248   -0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3304   -1.7537   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -2.3345    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -2.0298    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.6551    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442   -0.3242    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125   -1.3355    2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2938    0.9831    1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617    1.9153    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441    3.3276    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    1.6111    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    0.3023    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -0.0322   -0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    0.2734    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021    2.0641    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5923    1.1752    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    2.2266    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754    3.2226    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    2.5841   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561   -0.9299    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -0.4015   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    0.9438   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688   -2.0473   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.6667    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -1.7661   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -0.3530   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9626   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   -0.2451    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    0.6487   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -0.5973   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -2.3729    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.9804    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -2.6418   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -0.9286   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -2.0646   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -3.3511    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7876   -2.7756    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3512   -1.1840    2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851    1.2175    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865    3.4885    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    4.0479    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278    3.5941   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    2.3377   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 12 24  1  0
 24 23  1  0
 23 22  2  0
 22 20  1  0
 20 21  1  0
 20 19  2  0
 19 17  1  0
 17 18  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 12  1  0
 16 23  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 22 54  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 19 50  1  0
 18 49  1  0
 15 48  1  0
 14 47  1  0
M  END


  Mrv1652309052204062D          

 24 25  0  0  1  0            999 V2000
   -4.4765    2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641    2.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338    3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4323   -2.0127    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
    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  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 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
    4.2868   -1.6500    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  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC[C@]1(C)OC2=CC(C)=CC(O)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10+/t22-/m0/s1

> <INCHI_KEY>
WQOSNKWCIQZRGH-BPNKPRMTSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.48

> <EXACT_MASS>
326.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37977942313225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethyl-2H-chromen-5-ol

> <JCHEM_LOGP>
6.481107565666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.492959195743438

> <JCHEM_PKA_STRONGEST_BASIC>
-4.914639037399877

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
105.00169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.356   4.816   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.840   4.548   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.850   5.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.313   3.101   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.796   2.834   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.270   1.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.753   1.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.763   2.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.226  -0.328   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.710  -0.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.807  -3.757   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   24                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23   12                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₂

Average Mass

326.4800 Da

Monoisotopic Mass

326.22458 Da

IUPAC Name

(2S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethyl-2H-chromen-5-ol

Traditional Name

(2S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC[C@]1(C)OC2=CC(C)=CC(O)=C2C=C1

InChI Identifier

InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10+/t22-/m0/s1

InChI Key

WQOSNKWCIQZRGH-BPNKPRMTSA-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
Albatrellopsis flettii	LOTUS Database	35616633
Albatrellus confluens	LOTUS Database	35616633
Baorangia pseudocalopus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
1-benzopyran
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	6.48	ChemAxon
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105 m³·mol⁻¹	ChemAxon
Polarizability	39.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00043405

Chemspider ID

74157463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45278176

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu XT, Winkler AL, Schwan WR, Volk TJ, Rott MA, Monte A: Antibacterial compounds from mushrooms I: a lanostane-type triterpene and prenylphenol derivatives from Jahnoporus hirtus and Albatrellus flettii and their activities against Bacillus cereus and Enterococcus faecalis. Planta Med. 2010 Feb;76(2):182-5. doi: 10.1055/s-0029-1186001. Epub 2009 Jul 30. [PubMed:19644795 ]
Liu LY, Li ZH, Ding ZH, Dong ZJ, Li GT, Li Y, Liu JK: Meroterpenoid pigments from the basidiomycete Albatrellus ovinus. J Nat Prod. 2013 Jan 25;76(1):79-84. doi: 10.1021/np300751m. Epub 2013 Jan 10. [PubMed:23305465 ]
Yaqoob A, Li WM, Liu V, Wang C, Mackedenski S, Tackaberry LE, Massicotte HB, Egger KN, Reimer K, Lee CH: Grifolin, neogrifolin and confluentin from the terricolous polypore Albatrellus flettii suppress KRAS expression in human colon cancer cells. PLoS One. 2020 May 5;15(5):e0231948. doi: 10.1371/journal.pone.0231948. eCollection 2020. [PubMed:32369483 ]
Akiba M, Kinoshita K, Kino Y, Sato JI, Koyama K: Isolation of three new meroterpenoids and seven known compounds from Albatrellus yasudae and their Abeta-aggregation inhibitory activity. Bioorg Med Chem Lett. 2020 Jan 15;30(2):126808. doi: 10.1016/j.bmcl.2019.126808. Epub 2019 Nov 21. [PubMed:31791817 ]
Liu GS, Zhang ZX, Su GZ, Wang SY, Yang CS, Yu HB, Wang YN, Li Y: Two new diterpenoids from the stems of Rhododendron dauricum as GABAA receptor agonists. J Asian Nat Prod Res. 2022 Jun;24(6):542-549. doi: 10.1080/10286020.2021.2007089. Epub 2021 Dec 2. [PubMed:34854776 ]
Zhou X, Zhang Y, Liang H, Huang S, Wang C, Ping A: Chemical constituents of Rhododendron lepidotum. Zhongguo Zhong Yao Za Zhi. 2012 Feb;37(4):483-9. [PubMed:22667149 ]
Iwata N, Wang N, Yao X, Kitanaka S: Structures and histamine release inhibitory effects of prenylated orcinol derivatives from Rhododendron dauricum. J Nat Prod. 2004 Jul;67(7):1106-9. doi: 10.1021/np0303916. [PubMed:15270561 ]
Hellwig V, Nopper R, Mauler F, Freitag J, Ji-Kai L, Zhi-Hui D, Stadler M: Activities of prenylphenol derivatives from fruitbodies of Albatrellus spp. on the human and rat vanilloid receptor 1 (VR1) and characterisation of the novel natural product, confluentin. Arch Pharm (Weinheim). 2003 Apr;336(2):119-26. doi: 10.1002/ardp.200390008. [PubMed:12761765 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol (NP0206022)

MOL for NP0206022 ((2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol)

3D MOL for NP0206022 ((2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol)

3D SDF for NP0206022 ((2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol)

3D-SDF for NP0206022 ((2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol)

PDB for NP0206022 ((2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol)

3D PDB for NP0206022 ((2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol)

SMILES for NP0206022 ((2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol)

INCHI for NP0206022 ((2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol)

Structure for NP0206022 ((2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol)

3D Structure for NP0206022 ((2s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol)