NP-MRD: Showing NP-Card for [(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid (NP0205937)

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Record Information

Version

1.0

Created at

2022-09-05 01:59:26 UTC

Updated at

2022-09-05 01:59:27 UTC

NP-MRD ID

NP0205937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid

Description

Fusosteride A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. [(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid is found in Fusarium solani. It was first documented in 2022 (PMID: 36051722). Based on a literature review a significant number of articles have been published on Fusosteride A (PMID: 36050584) (PMID: 36044365) (PMID: 36043368) (PMID: 36038174).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
    3.8567    0.1193    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394    0.6438    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    1.3149    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    1.6730   -0.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5158    2.1433   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.2092   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.0099   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -0.3355   -1.2429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8030   -1.3678   -2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.8001   -0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3395    0.3333    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    0.9884    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -0.1967    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -0.4679    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    0.4840    1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7004    0.9980    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368    0.6781   -0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    1.8479    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -1.7083    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -1.7739    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -2.8328   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -2.5658   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -1.1303   -0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0659   -0.8859   -1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -0.9914    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    0.5431    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.4528    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -0.1977   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848    0.8093    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598    2.3512    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999    1.2879    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.5729    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188    2.6888   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    2.7790   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    1.2444   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    1.9622   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -0.7529   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    0.5440   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -2.3796   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.0544   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -1.4867   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.7079    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    1.0985    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.0227    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    1.4925    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    1.6840   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411    1.3167    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -0.1052    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5983    2.8596    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -3.1904   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584   -3.6781    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -3.2375   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -2.7752    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    0.1187   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.6988   -2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -0.9050   -1.8342 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  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 10  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  1
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  1
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 18 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END


  Mrv1652309052203592D          

 24 25  0  0  1  0            999 V2000
   -2.6412   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    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  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0205937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2=C(CC(O)=O)C(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-13(2)14(3)6-7-15(4)17-8-9-18-16(12-20(23)24)19(22)10-11-21(17,18)5/h6-7,13-15,17H,8-12H2,1-5H3,(H,23,24)/b7-6+/t14-,15+,17+,21+/m0/s1

> <INCHI_KEY>
ISAZHEJNKGHHAA-GTBWGPCJSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.484

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65512647858431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,5,6,7,7a-hexahydro-1H-inden-4-yl]acetic acid

> <JCHEM_LOGP>
4.8261634476666675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.991925351204223

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.535010082392503

> <JCHEM_PKA_STRONGEST_BASIC>
-5.636697365018713

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
98.38469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      -4.930  -2.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.424  -2.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.948  -0.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.393  -3.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.869  -4.974   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.887  -3.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.258   4.087   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.591   1.777   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.429  -3.604   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   13   10   24                                             
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₃

Average Mass

332.4840 Da

Monoisotopic Mass

332.23514 Da

IUPAC Name

2-[(1R,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,5,6,7,7a-hexahydro-1H-inden-4-yl]acetic acid

Traditional Name

[(1R,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2=C(CC(O)=O)C(=O)CC[C@]12C

InChI Identifier

InChI=1S/C21H32O3/c1-13(2)14(3)6-7-15(4)17-8-9-18-16(12-20(23)24)19(22)10-11-21(17,18)5/h6-7,13-15,17H,8-12H2,1-5H3,(H,23,24)/b7-6+/t14-,15+,17+,21+/m0/s1

InChI Key

ISAZHEJNKGHHAA-GTBWGPCJSA-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
Fusarium solani	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cyclohexenone
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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
logP	4.83	ChemAxon
pKa (Strongest Acidic)	4.54	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.38 m³·mol⁻¹	ChemAxon
Polarizability	38.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

78439420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591256

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wako M, Kono H, Koyama K, Fujimaki T, Furuya N, Haro H: The Anatomical Position of Graf's Standard Plane and Its Relationship With Pelvic Morphology: A Computed Tomography-Based Study. Cureus. 2022 Jul 28;14(7):e27424. doi: 10.7759/cureus.27424. eCollection 2022 Jul. [PubMed:36051722 ]
Jayroe M, Aguilar DR, Porter A, Cima M, Chai S, Hayman K: Transmission Analysis of COVID-19 Outbreaks Associated with Places of Worship, Arkansas, May 2020-December 2020. J Relig Health. 2022 Sep 1. pii: 10.1007/s10943-022-01653-y. doi: 10.1007/s10943-022-01653-y. [PubMed:36050584 ]
Belik AA, Khalyavin DD, Matsushita Y, Yamaura K: Triple A-Site Cation Ordering in the Ferrimagnetic Y2CuGaMn4O12 Perovskite. Inorg Chem. 2022 Sep 12;61(36):14428-14435. doi: 10.1021/acs.inorgchem.2c02343. Epub 2022 Aug 31. [PubMed:36044365 ]
Siwach P, Sikarwar P, Rajput SA, Antharjanam S, Chandiran AK: The effect of halogenated spacer cations on structural symmetry-breaking in 2D halide double perovskites. Chem Commun (Camb). 2022 Aug 31. doi: 10.1039/d2cc02747j. [PubMed:36043368 ]
Abukhadijah HJ, Turk-Adawi KI, Dewart N, Grace SL: Qualitative study measuring the usability of the International Cardiac Rehabilitation Registry. BMJ Open. 2022 Aug 29;12(8):e064255. doi: 10.1136/bmjopen-2022-064255. [PubMed:36038174 ]
LOTUS database [Link]

Showing NP-Card for [(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid (NP0205937)

MOL for NP0205937 ([(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid)

3D MOL for NP0205937 ([(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid)

3D SDF for NP0205937 ([(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid)

3D-SDF for NP0205937 ([(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid)

PDB for NP0205937 ([(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid)

3D PDB for NP0205937 ([(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid)

SMILES for NP0205937 ([(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid)

INCHI for NP0205937 ([(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid)

Structure for NP0205937 ([(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid)

3D Structure for NP0205937 ([(1r,7ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1h-inden-4-yl]acetic acid)