NP-MRD: Showing NP-Card for 1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one (NP0217401)

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Record Information

Version

2.0

Created at

2022-09-05 17:44:24 UTC

Updated at

2022-09-05 17:44:24 UTC

NP-MRD ID

NP0217401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one

Description

10-Acetoxyligustroside belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones. 10-Acetoxyligustroside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 10-Acetoxyligustroside has been detected, but not quantified in, herbs and spices. 1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one is found in Merwilla natalensis and Leopoldia comosa. This could make 10-acetoxyligustroside a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212012D          

 34 38  0  0  0  0            999 V2000
    1.8828    1.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -3.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -1.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  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
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  END


  Mrv0541 02241212012D          

 34 38  0  0  0  0            999 V2000
    1.8828    1.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -3.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -1.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  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
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(O)C(CO)(CO)C2CC4)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-24,30-31,33H,6-17H2,1-5H3

> <INCHI_KEY>
PGCCXLDWXXFVMP-UHFFFAOYSA-N

> <FORMULA>
C29H46O5

> <MOLECULAR_WEIGHT>
474.6725

> <EXACT_MASS>
474.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.605775049768454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5'-hydroxy-6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5-yl]propan-1-one

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.2937644839999987

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.92016625756398

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.297359845042266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8201325690842687

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
132.77009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5'-hydroxy-6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5-yl]propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.515   2.239   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.515   3.779   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.052   4.256   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.146   3.009   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.052   1.764   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.955   0.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.052  -0.727   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.586  -0.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.586   1.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.745   2.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.080   1.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.080  -0.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.745  -1.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.745  -2.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.080  -3.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.415  -2.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.415  -1.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.746  -0.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.081  -1.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.081  -2.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.746  -3.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.737  -4.510   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.724  -6.181   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.758  -4.510   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.771  -6.215   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.188   2.776   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.415   0.517   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.415  -3.330   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.188   3.779   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.762   4.682   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.168   4.053   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.415   4.957   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.603   6.215   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.586  -1.790   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    1    4    6    9                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   34                                             
CONECT    9    5    8   10   26                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   12   16   18   27                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   16   20   22   24                                             
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26    9                                                            
CONECT   27   17                                                            
CONECT   28   20                                                            
CONECT   29    4                                                            
CONECT   30    2   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34    8                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
(3b,17a,23S)-17,23-Epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one	Generator
(3Β,17α,23S)-17,23-epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one	Generator

Chemical Formula

C₂₉H₄₆O₅

Average Mass

474.6725 Da

Monoisotopic Mass

474.33452 Da

IUPAC Name

1-[5'-hydroxy-6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5-yl]propan-1-one

Traditional Name

1-[5'-hydroxy-6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5-yl]propan-1-one

CAS Registry Number

Not Available

SMILES

CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(O)C(CO)(CO)C2CC4)O1

InChI Identifier

InChI=1S/C29H46O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-24,30-31,33H,6-17H2,1-5H3

InChI Key

PGCCXLDWXXFVMP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Merwilla natalensis	LOTUS Database	35616633
Muscari comosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tanshinones, isotanshinones, and derivatives

Alternative Parents

Substituents

Tanshinone skeleton
11-oxosteroid
12-oxosteroid
Oxosteroid
Delta-5-steroid
Delta-7-steroid
15-oxasteroid
Steroid
Phenanthrene
Naphthofuran
Naphthoquinone
Naphthalene
Tetralin
Aryl ketone
Quinone
Benzenoid
Vinylogous ester
Dihydrofuran
Ketone
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	3.95	ALOGPS
logP	3.29	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.77 m³·mol⁻¹	ChemAxon
Polarizability	55.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035217

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013865

KNApSAcK ID

C00010787

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

131751686

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one (NP0217401)

MOL for NP0217401 (1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one)

3D MOL for NP0217401 (1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one)

3D SDF for NP0217401 (1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one)

3D-SDF for NP0217401 (1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one)

PDB for NP0217401 (1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one)

3D PDB for NP0217401 (1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one)

SMILES for NP0217401 (1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one)

INCHI for NP0217401 (1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one)

Structure for NP0217401 (1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one)

3D Structure for NP0217401 (1-[7-hydroxy-6,6-bis(hydroxymethyl)-3',3a,9a,11a-tetramethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-yl]propan-1-one)