NP-MRD: Showing NP-Card for (1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one (NP0234358)

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Record Information

Version

2.0

Created at

2022-09-06 16:20:51 UTC

Updated at

2022-09-06 16:20:51 UTC

NP-MRD ID

NP0234358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one

Description

(1R,3S,4R,8R,12S)-3-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-8-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodeca-5,10-dien-9-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one is found in Dichrostachys cinerea. Based on a literature review very few articles have been published on (1R,3S,4R,8R,12S)-3-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-8-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodeca-5,10-dien-9-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062218202D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062218202D          

 45 51  0  0  1  0            999 V2000
    2.9787    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -1.2218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9485   -1.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -2.0617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6364   -2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -3.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0021   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.6406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3377    0.0269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5127    0.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3553    0.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    3.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    2.1169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8684    2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    4.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    5.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572    5.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    5.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    5.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    5.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    4.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    3.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9252    1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 42  1  6  0  0  0
 16 44  1  0  0  0  0
 45 44  1  6  0  0  0
 18 45  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)[C@@]2(CC=C(C)[C@@H]3[C@H](O[C@]1(O)[C@H]23)[C@H]1C(=C)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]12C)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O9/c1-17-8-11-35(26-15-22(40)29-21(39)12-19(37)13-23(29)44-26)25(41)16-27(43-6)36(42)32(35)28(17)31(45-36)30-18(2)20(38)14-24-33(3,4)9-7-10-34(24,30)5/h8,12-13,15-16,20,24,28,30-32,37-39,42H,2,7,9-11,14H2,1,3-6H3/t20-,24-,28+,30+,31-,32-,34-,35-,36-/m0/s1

> <INCHI_KEY>
RQALJXHLWPYPQC-PEJSMWFGSA-N

> <FORMULA>
C36H42O9

> <MOLECULAR_WEIGHT>
618.723

> <EXACT_MASS>
618.282882932

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.99887315589513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,8R,12S)-3-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-8-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-5,10-dien-9-one

> <JCHEM_LOGP>
4.818570730333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.189649307270006

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.588672970055498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9692845947802144

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
169.34429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,8R,12S)-3-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-5,10-dien-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.560   0.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.934  -1.035   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.839  -2.281   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.371  -2.120   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.213  -3.688   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.681  -3.848   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.055  -5.255   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.549  -5.628   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.947  -6.792   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.523  -5.416   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.618  -4.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.244  -2.764   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.776  -2.603   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.871  -1.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.402  -1.196   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.497   0.050   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.957   0.050   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.481   1.515   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.663   0.484   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.926   2.141   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.172   1.236   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.578   1.862   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.087   3.673   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.159   4.578   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.467   5.985   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.566   3.952   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.621   5.491   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.316   6.308   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.370   7.847   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.935   8.664   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.731   8.569   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.786  10.108   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.480  10.925   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.146  10.830   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.451  10.013   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.811  10.735   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.396   8.474   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.036   7.752   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.981   6.213   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.295   4.578   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.541   3.673   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.380   2.141   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.626   1.236   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.973   1.515   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.727   2.420   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    2   16                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   45                                             
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   40   45                                             
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   31   39                                                  
CONECT   39   38   27                                                       
CONECT   40   26   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   16   45                                                  
CONECT   45   44   18   26                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₂O₉

Average Mass

618.7230 Da

Monoisotopic Mass

618.28288 Da

IUPAC Name

Traditional Name

(1R,3S,4R,8R,12S)-3-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-5,10-dien-9-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)[C@@]2(CC=C(C)[C@@H]3[C@H](O[C@]1(O)[C@H]23)[C@H]1C(=C)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]12C)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C36H42O9/c1-17-8-11-35(26-15-22(40)29-21(39)12-19(37)13-23(29)44-26)25(41)16-27(43-6)36(42)32(35)28(17)31(45-36)30-18(2)20(38)14-24-33(3,4)9-7-10-34(24,30)5/h8,12-13,15-16,20,24,28,30-32,37-39,42H,2,7,9-11,14H2,1,3-6H3/t20-,24-,28+,30+,31-,32-,34-,35-,36-/m0/s1

InChI Key

RQALJXHLWPYPQC-PEJSMWFGSA-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
Dichrostachys cinerea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Pyranone
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Vinylogous ester
Vinylogous acid
Ketone
Hemiacetal
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
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	4.82	ChemAxon
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	169.34 m³·mol⁻¹	ChemAxon
Polarizability	66 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

162934775

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one (NP0234358)

MOL for NP0234358 ((1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one)

3D MOL for NP0234358 ((1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one)

3D SDF for NP0234358 ((1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one)

3D-SDF for NP0234358 ((1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one)

PDB for NP0234358 ((1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one)

3D PDB for NP0234358 ((1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one)

SMILES for NP0234358 ((1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one)

INCHI for NP0234358 ((1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one)

Structure for NP0234358 ((1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one)

3D Structure for NP0234358 ((1r,3s,4r,8r,12s)-3-[(1r,3s,4as,8as)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-8-(5,7-dihydroxy-4-oxochromen-2-yl)-1-hydroxy-11-methoxy-5-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-5,10-dien-9-one)