NP-MRD: Showing NP-Card for (4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol (NP0203820)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 23:22:37 UTC

Updated at

2022-09-04 23:22:38 UTC

NP-MRD ID

NP0203820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol

Description

Vouacapen-5alpha-ol, also known as vouacapen-5α-ol, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol is found in Caesalpinia pulcherrima. (4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol was first documented in 2009 (PMID: 19135690). Based on a literature review a small amount of articles have been published on Vouacapen-5alpha-ol (PMID: 27340793) (PMID: 29765729).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.4438   -1.7247   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -0.7379    0.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5654    0.5416    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.8144    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    2.1640    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    2.6815    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    1.7331    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    1.8072   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    0.5039   -0.2069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3790   -0.6291    0.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7502   -1.9062   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -1.8671    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -0.5786   -0.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0523   -0.5756   -1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -0.5748   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -1.7603   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661   -0.7344    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668    0.6639   -0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816    1.9218   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    1.8411   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    0.6375    0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8257    0.8599    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -1.2879   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -1.9854    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -2.6629   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -1.1103    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494    0.1833    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    2.7389    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    2.3997   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    2.4571    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487    0.2170   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.5714    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -2.0118   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -2.7603    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -2.6902   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -2.0579    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -1.3830   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -1.5786   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -1.7426   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -2.7104   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -1.0459    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    0.2203    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -1.5282    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    0.5462   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    0.7470   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    2.2889    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    2.7193   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    2.7391   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    1.8677   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    1.2420    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    1.7125    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -0.0334    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21  9  1  0
  9  8  1  0
  8  7  1  0
  7  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  3  2  1  0
  9 10  1  0
  6  7  1  0
 21 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
 10 32  1  1
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
  9 31  1  6
  8 29  1  0
  8 30  1  0
  4 27  1  0
  5 28  1  0
M  END


  Mrv1652309052201222D          

 22 25  0  0  1  0            999 V2000
    3.7114   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0872   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4630   -0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0584    0.8980    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0203820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H]2CC[C@@]3(O)C(C)(C)CCC[C@]3(C)[C@H]2CC2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-13-14-6-10-20(21)18(2,3)8-5-9-19(20,4)16(14)12-17-15(13)7-11-22-17/h7,11,13-14,16,21H,5-6,8-10,12H2,1-4H3/t13-,14+,16+,19-,20-/m1/s1

> <INCHI_KEY>
UTKODYLDECQIFP-RUTGWLNGSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.98598577739578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7R,10S,11R)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-7-ol

> <JCHEM_LOGP>
4.499478573666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.049769748424975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7431357871981157

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
88.5006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7R,10S,11R)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-7-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       6.928  -2.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.090   2.079   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.896  -2.398   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.380  -2.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.864  -1.856   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.337  -1.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.176  -0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.842   1.676   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    9   13   22                                             
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

View in JSmol

Synonyms

Value	Source
Vouacapen-5a-ol	Generator
Vouacapen-5α-ol	Generator

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H]2CC[C@@]3(O)C(C)(C)CCC[C@]3(C)[C@H]2CC2=C1C=CO2

InChI Identifier

InChI=1S/C20H30O2/c1-13-14-6-10-20(21)18(2,3)8-5-9-19(20,4)16(14)12-17-15(13)7-11-22-17/h7,11,13-14,16,21H,5-6,8-10,12H2,1-4H3/t13-,14+,16+,19-,20-/m1/s1

InChI Key

UTKODYLDECQIFP-RUTGWLNGSA-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
Caesalpinia pulcherrima	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

Diterpenoid
Naphthofuran
Benzofuran
Heteroaromatic compound
Tertiary alcohol
Furan
Cyclic alcohol
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00050524

Chemspider ID

24745651

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73354918

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pranithanchai W, Karalai C, Ponglimanont C, Subhadhirasakul S, Chantrapromma K: Cassane diterpenoids from the stem of Caesalpinia pulcherrima. Phytochemistry. 2009 Jan;70(2):300-4. doi: 10.1016/j.phytochem.2008.12.006. Epub 2009 Jan 8. [PubMed:19135690 ]
Erharuyi O, Adhikari A, Falodun A, Jabeen A, Imad R, Ammad M, Choudhary MI, Goren N: Cytotoxic, Anti-inflammatory, and Leishmanicidal Activities of Diterpenes Isolated from the Roots of Caesalpinia pulcherrima. Planta Med. 2017 Jan;83(1-02):104-110. doi: 10.1055/s-0042-110407. Epub 2016 Jun 24. [PubMed:27340793 ]
Ogbeide KO, Kumar R, Mujeeb-Ur-Rehman, Owolabi B, Falodun A, Choudhary MI, Yousuf S: Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6beta-cinnamoyl-7beta-hy-droxy-vouacapen-5alpha-ol. Acta Crystallogr E Crystallogr Commun. 2018 Feb 23;74(Pt 3):385-389. doi: 10.1107/S2056989018002499. eCollection 2018 Mar 1. [PubMed:29765729 ]
LOTUS database [Link]

Showing NP-Card for (4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol (NP0203820)

MOL for NP0203820 ((4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol)

3D MOL for NP0203820 ((4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol)

3D SDF for NP0203820 ((4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol)

3D-SDF for NP0203820 ((4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol)

PDB for NP0203820 ((4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol)

3D PDB for NP0203820 ((4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol)

SMILES for NP0203820 ((4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol)

INCHI for NP0203820 ((4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol)

Structure for NP0203820 ((4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol)

3D Structure for NP0203820 ((4ar,6as,7r,11as,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4a-ol)