NP-MRD: Showing NP-Card for (4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde (NP0279627)

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Record Information

Version

2.0

Created at

2022-09-09 05:05:12 UTC

Updated at

2022-09-09 05:05:12 UTC

NP-MRD ID

NP0279627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde

Description

CARNOSALDEHYDE belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde is found in Salvia officinalis. (4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde was first documented in 2005 (PMID: 15941042). Based on a literature review a small amount of articles have been published on CARNOSALDEHYDE (PMID: 31991035) (PMID: 23507152).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    4.5838    1.1108    2.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.0801    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    0.1992   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -0.1631    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.8934    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832    0.8246    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.2699   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -1.3112   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -2.4078   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -1.2725   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -2.3634   -0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -0.2459   -0.8376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0112    0.7312   -1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    0.3237   -3.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -1.5432   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -1.4591   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030   -0.3440   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    0.0142    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522   -1.0944    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    1.2525    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.2450    0.3487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4319    1.6735    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    1.9769    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    1.0024    2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    1.1221    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    2.0761    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -0.9693    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4122   -0.0632    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    1.2843   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -0.4492   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    1.7593    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -3.1785   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -2.5411   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.7827   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -1.7781   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -2.3419   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -1.3748   -2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -2.4348   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    0.5754   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -0.6699   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -1.0960    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -2.0684    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505   -0.9235    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    1.5910    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    2.0223   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343    0.8836    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.3719    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    1.8907    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    2.3910    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    2.8003   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    2.3887    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  7 12  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 12 13  1  6
 13 14  2  0
 10  4  1  0
 21 12  1  0
 23  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  1
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 13 34  1  0
M  END


  Mrv1652309092207052D          

 23 25  0  0  1  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC2=C(C(O)=C1O)[C@]1(CCCC(C)(C)[C@@H]1CC2)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-15-19(3,4)8-5-9-20(15,11-21)16(13)18(23)17(14)22/h10-12,15,22-23H,5-9H2,1-4H3/t15-,20+/m0/s1

> <INCHI_KEY>
RCVGXYUBWJMZTF-MGPUTAFESA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40664274855939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carbaldehyde

> <JCHEM_LOGP>
4.983017832333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214055894994875

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.487822533051183

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0086595623868435

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
92.48039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,10aS)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13   15   21                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    6                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(C(O)=C1O)[C@]1(CCCC(C)(C)[C@@H]1CC2)C=O

InChI Identifier

InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-15-19(3,4)8-5-9-20(15,11-21)16(13)18(23)17(14)22/h10-12,15,22-23H,5-9H2,1-4H3/t15-,20+/m0/s1

InChI Key

RCVGXYUBWJMZTF-MGPUTAFESA-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
Salvia officinalis	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

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Tetralin
Cumene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Organooxygen compound
Aldehyde
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

30815775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71712255

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pukalskas A, van Beek TA, de Waard P: Development of a triple hyphenated HPLC-radical scavenging detection-DAD-SPE-NMR system for the rapid identification of antioxidants in complex plant extracts. J Chromatogr A. 2005 May 13;1074(1-2):81-8. doi: 10.1016/j.chroma.2005.03.089. [PubMed:15941042 ]
Vrubliauskas D, Vanderwal CD: Cobalt-Catalyzed Hydrogen-Atom Transfer Induces Bicyclizations that Tolerate Electron-Rich and Electron-Deficient Intermediate Alkenes. Angew Chem Int Ed Engl. 2020 Apr 6;59(15):6115-6121. doi: 10.1002/anie.202000252. Epub 2020 Feb 25. [PubMed:31991035 ]
Fischedick JT, Standiford M, Johnson DA, Johnson JA: Structure activity relationship of phenolic diterpenes from Salvia officinalis as activators of the nuclear factor E2-related factor 2 pathway. Bioorg Med Chem. 2013 May 1;21(9):2618-22. doi: 10.1016/j.bmc.2013.02.019. Epub 2013 Feb 21. [PubMed:23507152 ]
LOTUS database [Link]

Showing NP-Card for (4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde (NP0279627)

MOL for NP0279627 ((4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde)

3D MOL for NP0279627 ((4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde)

3D SDF for NP0279627 ((4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde)

3D-SDF for NP0279627 ((4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde)

PDB for NP0279627 ((4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde)

3D PDB for NP0279627 ((4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde)

SMILES for NP0279627 ((4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde)

INCHI for NP0279627 ((4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde)

Structure for NP0279627 ((4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde)

3D Structure for NP0279627 ((4ar,10as)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde)