NP-MRD: Showing NP-Card for (3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one (NP0155032)

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Record Information

Version

2.0

Created at

2022-09-02 12:01:21 UTC

Updated at

2022-09-02 12:01:21 UTC

NP-MRD ID

NP0155032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one

Description

Penostatin C belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one is found in Ulva intestinalis. (3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one was first documented in 2014 (PMID: 24481115). Based on a literature review very few articles have been published on Penostatin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -7.2140    1.1473   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170    0.2552   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036   -0.9763   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -0.6111    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    0.1138    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.7281    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.1090    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -0.6049   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.8423   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -1.5555   -0.6307 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4926   -1.8410    0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -0.6584    0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7850   -0.7976    2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -1.4994    2.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -0.0779    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    0.7754    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723    1.6073    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052    2.0683   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920    1.5759   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    1.0337    0.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0955   -0.2712   -0.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3334   -0.1827   -1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -0.7747   -1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -0.6733   -3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9856    0.5233   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6500    1.8591   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810    1.7019    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6932   -0.0727   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    0.8052   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -1.6889   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9861   -1.4796   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050    0.1040    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933   -1.4741    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    1.0746    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    0.3934    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -0.9342   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -1.6295    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    1.0987   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    0.3117    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -0.9398   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -0.5010    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -2.5677   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.2004    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -0.2747    3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032    1.8635    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    2.7242   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    0.7692   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    2.4357   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    1.7540    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -1.0622   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    0.3769   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -0.5573   -3.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.1888   -3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -1.5945   -3.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 15 13  1  0
 13 14  2  0
 23 10  1  0
 16 20  1  0
 13 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  6
 12 43  1  1
 21 50  1  6
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 20 49  1  1
 19 47  1  0
 19 48  1  0
 18 46  1  0
 17 45  1  0
 15 44  1  0
M  END


  Mrv1652309022214012D          

 24 26  0  0  1  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0446   -7.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7091   -8.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886   -8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC\C=C\[C@@H]1O[C@@H]2[C@@H](C=C1C)[C@@H]1CC=CC1=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-3-4-5-6-7-8-9-13-21-16(2)14-19-18-12-10-11-17(18)15-20(23)22(19)24-21/h9-11,13-15,18-19,21-22H,3-8,12H2,1-2H3/b13-9+/t18-,19+,21+,22-/m1/s1

> <INCHI_KEY>
HWLGMVWNJRZMKV-MHNZBMDGSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.48

> <EXACT_MASS>
326.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4962443666418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,9aS,9bS)-2-methyl-3-[(1E)-non-1-en-1-yl]-3H,4aH,5H,9H,9aH,9bH-cyclopenta[f]chromen-5-one

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.625799372333335

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.43805074249253

> <JCHEM_PKA_STRONGEST_BASIC>
-4.256123882228669

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
103.02809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,9aS,9bS)-2-methyl-3-[(1E)-non-1-en-1-yl]-3H,4aH,9H,9aH,9bH-cyclopenta[f]chromen-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.483 -14.890   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.857 -16.297   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.325 -16.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   10   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₂

Average Mass

326.4800 Da

Monoisotopic Mass

326.22458 Da

IUPAC Name

(3S,4aR,9aS,9bS)-2-methyl-3-[(1E)-non-1-en-1-yl]-3H,4aH,5H,9H,9aH,9bH-cyclopenta[f]chromen-5-one

Traditional Name

(3S,4aR,9aS,9bS)-2-methyl-3-[(1E)-non-1-en-1-yl]-3H,4aH,9H,9aH,9bH-cyclopenta[f]chromen-5-one

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C\[C@@H]1O[C@@H]2[C@@H](C=C1C)[C@@H]1CC=CC1=CC2=O

InChI Identifier

InChI=1S/C22H30O2/c1-3-4-5-6-7-8-9-13-21-16(2)14-19-18-12-10-11-17(18)15-20(23)22(19)24-21/h9-11,13-15,18-19,21-22H,3-8,12H2,1-2H3/b13-9+/t18-,19+,21+,22-/m1/s1

InChI Key

HWLGMVWNJRZMKV-MHNZBMDGSA-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
Ulva intestinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Pyran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.47	ALOGPS
logP	5.63	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	18.44	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.03 m³·mol⁻¹	ChemAxon
Polarizability	39.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	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

8240508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10064968

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen YP, Yang CG, Wei PY, Li L, Luo DQ, Zheng ZH, Lu XH: Penostatin derivatives, a novel kind of protein phosphatase 1b inhibitors isolated from solid cultures of the entomogenous fungus Isaria tenuipes. Molecules. 2014 Jan 29;19(2):1663-71. doi: 10.3390/molecules19021663. [PubMed:24481115 ]
LOTUS database [Link]

Showing NP-Card for (3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one (NP0155032)

MOL for NP0155032 ((3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one)

3D MOL for NP0155032 ((3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one)

3D SDF for NP0155032 ((3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one)

3D-SDF for NP0155032 ((3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one)

PDB for NP0155032 ((3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one)

3D PDB for NP0155032 ((3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one)

SMILES for NP0155032 ((3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one)

INCHI for NP0155032 ((3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one)

Structure for NP0155032 ((3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one)

3D Structure for NP0155032 ((3s,4ar,9as,9bs)-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,9h,9ah,9bh-cyclopenta[f]chromen-5-one)