NP-MRD: Showing NP-Card for (2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol (NP0251217)

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Record Information

Version

2.0

Created at

2022-09-07 14:21:20 UTC

Updated at

2022-09-07 14:21:20 UTC

NP-MRD ID

NP0251217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol

Description

(2R,3R,4R)-4-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-pyrrole-2,5-diol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol is found in Talaromyces convolutus. Based on a literature review very few articles have been published on (2R,3R,4R)-4-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-pyrrole-2,5-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216212D          

 40 43  0  0  1  0            999 V2000
    1.1750   -5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
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  9 10  1  1  0  0  0
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 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
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  8 27  1  0  0  0  0
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  5 28  1  0  0  0  0
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 28 30  2  0  0  0  0
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  4 31  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072216212D          

 40 43  0  0  1  0            999 V2000
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    1.7881   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
   -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
   -2.1434   -1.2375    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
    0.7145   -0.4125    0.0000 C   0  0  0  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
    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    2.8971   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -1.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -3.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -3.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6989   -4.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -4.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -5.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -5.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -6.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -6.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -6.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -6.0001    0.0000 C   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
  8 27  1  0  0  0  0
 20 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@@H]1[C@@H](C(=O)[C@@H]2[C@H]3CC[C@H](C)C[C@]3(C)C=C(C)[C@@H]2\C(C)=C\[C@H](C)CC)C(O)=N[C@@]1(O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H49NO5/c1-8-20(3)16-22(5)27-23(6)18-33(7)17-21(4)10-15-26(33)28(27)30(37)29-31(40-9-2)34(39,35-32(29)38)19-24-11-13-25(36)14-12-24/h11-14,16,18,20-21,26-29,31,36,39H,8-10,15,17,19H2,1-7H3,(H,35,38)/b22-16+/t20-,21+,26-,27+,28-,29-,31-,33-,34-/m1/s1

> <INCHI_KEY>
SDUCDGMAWSHYSB-CTXWBZHFSA-N

> <FORMULA>
C34H49NO5

> <MOLECULAR_WEIGHT>
551.768

> <EXACT_MASS>
551.361073682

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.1478946396024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-4-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-pyrrole-2,5-diol

> <JCHEM_LOGP>
7.551398239666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.500718904317344

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1014278193324065

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1414305040908284

> <JCHEM_POLAR_SURFACE_AREA>
99.35000000000001

> <JCHEM_REFRACTIVITY>
160.94739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-4-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.193 -10.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.338  -9.458   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.018  -7.952   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.162  -6.922   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   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      -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      -4.001  -2.310   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.408  -4.764   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.178  -3.430   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       6.438  -5.908   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.668  -7.242   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.905  -8.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.523  -8.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.779  -9.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.179  -9.026   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.434  -9.918   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.289 -11.451   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.545 -12.343   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.889 -12.092   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.634 -11.200   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   27                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    8   20                                                  
CONECT   28    5   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    4   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₉NO₅

Average Mass

551.7680 Da

Monoisotopic Mass

551.36107 Da

IUPAC Name

Traditional Name

(2R,3R,4R)-4-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol

CAS Registry Number

Not Available

SMILES

CCO[C@@H]1[C@@H](C(=O)[C@@H]2[C@H]3CC[C@H](C)C[C@]3(C)C=C(C)[C@@H]2\C(C)=C\[C@H](C)CC)C(O)=N[C@@]1(O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H49NO5/c1-8-20(3)16-22(5)27-23(6)18-33(7)17-21(4)10-15-26(33)28(27)30(37)29-31(40-9-2)34(39,35-32(29)38)19-24-11-13-25(36)14-12-24/h11-14,16,18,20-21,26-29,31,36,39H,8-10,15,17,19H2,1-7H3,(H,35,38)/b22-16+/t20-,21+,26-,27+,28-,29-,31-,33-,34-/m1/s1

InChI Key

SDUCDGMAWSHYSB-CTXWBZHFSA-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
Talaromyces convolutus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrroline
Cyclic carboximidic acid
Ketone
Lactim
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alkanolamine
Ether
Dialkyl ether
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen 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	7.55	ChemAxon
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.35 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	160.95 m³·mol⁻¹	ChemAxon
Polarizability	64.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

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

163185705

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol (NP0251217)

MOL for NP0251217 ((2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol)

3D MOL for NP0251217 ((2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol)

3D SDF for NP0251217 ((2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol)

3D-SDF for NP0251217 ((2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol)

PDB for NP0251217 ((2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol)

3D PDB for NP0251217 ((2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol)

SMILES for NP0251217 ((2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol)

INCHI for NP0251217 ((2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol)

Structure for NP0251217 ((2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol)

3D Structure for NP0251217 ((2r,3r,4r)-4-[(1r,2s,4as,6s,8ar)-3,4a,6-trimethyl-2-[(2e,4r)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydropyrrole-2,5-diol)