NP-MRD: Showing NP-Card for Hyperhomanoon B (NP0332164)

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Record Information

Version

1.0

Created at

2023-11-29 16:00:29 UTC

Updated at

2024-05-03 17:55:23 UTC

NP-MRD ID

NP0332164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hyperhomanoon B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11292316002D          

 36 39  0  0  1  0            999 V2000
    6.6492    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7507    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    0.8792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3997    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -0.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7598   -0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    0.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9869    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    1.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0132    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    2.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    3.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8080    2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    3.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536    4.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    4.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    4.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2368    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    1.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  6  0  0  0
  6 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 23  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 12  1  0  0  0  0
 32 18  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 31 35  2  0  0  0  0
 24 36  2  0  0  0  0
M  END


  Mrv2104 11292316002D          

 36 39  0  0  1  0            999 V2000
    6.6492    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7507    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    0.8792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3997    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -0.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7598   -0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    0.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9869    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    1.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0132    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    2.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    3.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8080    2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    3.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536    4.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    4.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    4.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2368    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    1.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  6  0  0  0
  6 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 23  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 12  1  0  0  0  0
 32 18  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 31 35  2  0  0  0  0
 24 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H]3C[C@@]4(CC=C(C)C)C(=O)[C@]1([C@@H](OC2(C)C)C=C(C)C)C(=O)[C@](C(=O)C(C)C)(C4=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O5/c1-16(2)11-12-28-15-19-14-20-27(9,10)35-21(13-17(3)4)29(20,23(28)32)25(34)30(24(28)33,26(19,7)8)22(31)18(5)6/h11,13,18-21H,12,14-15H2,1-10H3/t19-,20-,21-,28-,29-,30-/m0/s1

> <INCHI_KEY>
QWIGBMSUIGSDRC-AUOYLSTBSA-N

> <FORMULA>
C30H42O5

> <MOLECULAR_WEIGHT>
482.661

> <EXACT_MASS>
482.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.53366103743514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,9R,11S)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)-2-(2-methylprop-1-en-1-yl)-9-(2-methylpropanoyl)-3-oxatetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione

> <JCHEM_LOGP>
7.261143154333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.22394418866032

> <JCHEM_POLAR_SURFACE_AREA>
77.51

> <JCHEM_REFRACTIVITY>
137.6626

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,11S)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)-2-(2-methylprop-1-en-1-yl)-9-(2-methylpropanoyl)-3-oxatetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-NOV-23         0                                  
HETATM    1  O   UNK     0      12.412   0.449   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.405   1.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.856   2.634   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.843   4.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.468   2.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.660   1.641   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.079   0.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.651  -0.475   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.483  -1.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.614  -0.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.018  -0.708   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.948   0.498   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       7.442   0.873   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       4.402   0.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.914  -0.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.366  -1.521   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.644   1.443   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.791   2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.758   3.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.321   4.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.924   3.892   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.995   6.232   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.639   0.998   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.290   3.074   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.758   2.763   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.975   4.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.569   6.190   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.180   7.759   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.686   8.433   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.121   8.981   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.284   3.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.332   2.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.909   1.879   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.792   0.121   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.437   4.789   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.771   3.690   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7   24   33                                             
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   32                                             
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   10   25                                                       
CONECT   24    6   25   36                                                  
CONECT   25   24   23   26   31                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32   35                                                  
CONECT   32   31   12   18   33                                             
CONECT   33   32    6   34                                                  
CONECT   34   33                                                            
CONECT   35   31                                                            
CONECT   36   24                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₅

Average Mass

482.6610 Da

Monoisotopic Mass

482.30322 Da

IUPAC Name

(1S,2S,5R,7S,9R,11S)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)-2-(2-methylprop-1-en-1-yl)-9-(2-methylpropanoyl)-3-oxatetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione

Traditional Name

(1S,2S,5R,7S,9R,11S)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)-2-(2-methylprop-1-en-1-yl)-9-(2-methylpropanoyl)-3-oxatetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@H]3C[C@@]4(CC=C(C)C)C(=O)[C@]1([C@@H](OC2(C)C)C=C(C)C)C(=O)[C@](C(=O)C(C)C)(C4=O)C3(C)C

InChI Identifier

InChI=1S/C30H42O5/c1-16(2)11-12-28-15-19-14-20-27(9,10)35-21(13-17(3)4)29(20,23(28)32)25(34)30(24(28)33,26(19,7)8)22(31)18(5)6/h11,13,18-21H,12,14-15H2,1-10H3/t19-,20-,21-,28-,29-,30-/m0/s1

InChI Key

QWIGBMSUIGSDRC-AUOYLSTBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2024-05-03	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.132470967 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.622829329 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.132470967, CDCl₃, simulated)	3354202026	huazhong university of science and technology	TaoBo	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
wilsonii		Not Available

Chemical Taxonomy

Classification

Not classified

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	7.26	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.66 m³·mol⁻¹	ChemAxon
Polarizability	53.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Hyperhomanoon B (NP0332164)

MOL for NP0332164 (Hyperhomanoon B)

3D MOL for NP0332164 (Hyperhomanoon B)

3D SDF for NP0332164 (Hyperhomanoon B)

3D-SDF for NP0332164 (Hyperhomanoon B)

PDB for NP0332164 (Hyperhomanoon B)

3D PDB for NP0332164 (Hyperhomanoon B)

SMILES for NP0332164 (Hyperhomanoon B)

INCHI for NP0332164 (Hyperhomanoon B)

Structure for NP0332164 (Hyperhomanoon B)

3D Structure for NP0332164 (Hyperhomanoon B)