NP-MRD: Showing NP-Card for (3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate (NP0240986)

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Record Information

Version

2.0

Created at

2022-09-07 00:56:27 UTC

Updated at

2022-09-07 00:56:27 UTC

NP-MRD ID

NP0240986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate

Description

Alisol A 24-acetate, also known as 24-acetylalisol a, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate is found in Alisma plantago-aquatica. (3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate was first documented in 2021 (PMID: 34086605). Based on a literature review a small amount of articles have been published on alisol A 24-acetate (PMID: 35273947) (PMID: 35130910) (PMID: 33905668) (PMID: 33888116).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202562D          

 38 41  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309072202562D          

 38 41  0  0  1  0            999 V2000
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    0.4185   -1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -2.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -3.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 11 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](O)[C@@H](OC(C)=O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1

> <INCHI_KEY>
WXHUQVMHWUQNTG-JSWHPQHOSA-N

> <FORMULA>
C32H52O6

> <MOLECULAR_WEIGHT>
532.762

> <EXACT_MASS>
532.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
61.64245935182932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,6R)-2,4-dihydroxy-6-[(1S,2S,7R,10S,11R,17S)-17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-en-14-yl]-2-methylheptan-3-yl acetate

> <JCHEM_LOGP>
4.187218422333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.55019813114383

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.835169768693728

> <JCHEM_PKA_STRONGEST_BASIC>
-0.33935695021859746

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
148.17550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,6R)-2,4-dihydroxy-6-[(1S,2S,7R,10S,11R,17S)-17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-en-14-yl]-2-methylheptan-3-yl acetate

> <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      -6.631  -0.657   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.686  -1.873   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.266  -3.300   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.160  -1.662   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.109  -1.241   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.767  -2.755   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.678  -7.823   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.795  -4.305   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.222  -3.724   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.369  -4.885   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.376  -5.731   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   34                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   29                                                  
CONECT   17   16   18   19   26                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   16   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   12   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   11                                                       
CONECT   35    5   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
Alisol a 24-acetic acid	Generator
24-Acetylalisol a	MeSH

Chemical Formula

C₃₂H₅₂O₆

Average Mass

532.7620 Da

Monoisotopic Mass

532.37639 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](O)[C@@H](OC(C)=O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1

InChI Identifier

InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1

InChI Key

WXHUQVMHWUQNTG-JSWHPQHOSA-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
Alisma plantago-aquatica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
25-hydroxysteroid
23-hydroxysteroid
Steroid ester
3-oxosteroid
Hydroxysteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
3-oxo-5-alpha-steroid
Steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Cyclic ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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

31140486

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76336194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu J, Zheng S, Zhang F, Ruan H, Xue H, Wang J, Li Z, Jin W, Wang W, Xia J, Shi Y: Qualitative Analysis of Drug-Containing Plasma and its Application to Quantitative Analysis and Pharmacokinetic Study of Zexie Decoction Using UPLC-MS/MS. Front Chem. 2022 Feb 22;10:815886. doi: 10.3389/fchem.2022.815886. eCollection 2022. [PubMed:35273947 ]
Lu T, Li H, Zhou Y, Wei W, Ding L, Zhan Z, Liu W, Tao J, Xue X: Neuroprotective effects of alisol A 24-acetate on cerebral ischaemia-reperfusion injury are mediated by regulating the PI3K/AKT pathway. J Neuroinflammation. 2022 Feb 7;19(1):37. doi: 10.1186/s12974-022-02392-3. [PubMed:35130910 ]
Lu L, Lu T, Shen J, Lv X, Wei W, Wang H, Xue X: Alisol A 24-acetate protects against brain microvascular endothelial cells injury through inhibiting miR-92a-3p/tight junctions axis. Aging (Albany NY). 2021 Jun 4;13(11):15353-15365. doi: 10.18632/aging.203094. Epub 2021 Jun 4. [PubMed:34086605 ]
Zhou Y, Wei W, Shen J, Lu L, Lu T, Wang H, Xue X: Alisol A 24-acetate protects oxygen-glucose deprivation-induced brain microvascular endothelial cells against apoptosis through miR-92a-3p inhibition by targeting the B-cell lymphoma-2 gene. Pharm Biol. 2021 Dec;59(1):513-524. doi: 10.1080/13880209.2021.1912117. [PubMed:33905668 ]
Lou HX, Fu WC, Chen JX, Li TT, Jiang YY, Liu CH, Zhang W: Alisol A 24-acetate stimulates lipolysis in 3 T3-L1 adipocytes. BMC Complement Med Ther. 2021 Apr 22;21(1):128. doi: 10.1186/s12906-021-03296-0. [PubMed:33888116 ]
LOTUS database [Link]

Showing NP-Card for (3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate (NP0240986)

MOL for NP0240986 ((3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate)

3D MOL for NP0240986 ((3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate)

3D SDF for NP0240986 ((3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate)

3D-SDF for NP0240986 ((3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate)

PDB for NP0240986 ((3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate)

3D PDB for NP0240986 ((3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate)

SMILES for NP0240986 ((3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate)

INCHI for NP0240986 ((3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate)

Structure for NP0240986 ((3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate)

3D Structure for NP0240986 ((3r,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs,10s)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,4-dihydroxy-2-methylheptan-3-yl acetate)