NP-MRD: Showing NP-Card for Lycopanerol G (NP0075536)

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Record Information

Version

1.0

Created at

2022-04-28 20:48:40 UTC

Updated at

2022-04-28 20:48:40 UTC

NP-MRD ID

NP0075536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lycopanerol G

Description

(2S,3R,6S)-6-[(6R,10R)-2-{[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-{[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Lycopanerol G is found in Botryococcus braunii. It was first documented in 2022 (PMID: 35490355). Based on a literature review a significant number of articles have been published on (2S,3R,6S)-6-[(6R,10R)-2-{[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-{[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol (PMID: 35490354) (PMID: 35490353) (PMID: 35490352) (PMID: 35490351).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282222482D          

127129  0  0  1  0            999 V2000
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M  END


  Mrv1652304282222482D          

127129  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0075536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)(O)[C@H]1CC[C@@H](O1)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]1CC[C@@H](O1)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1CC[C@@H](O)[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,122)110-81-82-111(123-110)117(27,87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6)126-118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)112-83-84-113(124-112)119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)127-120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)114-80-79-109(121)116(26,125-114)86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115?,116+,117?,118?,119?,120?/m1/s1

> <INCHI_KEY>
PDUDNBSNMIILAE-WVEGJSTGSA-N

> <FORMULA>
C120H236O7

> <MOLECULAR_WEIGHT>
1791.201

> <EXACT_MASS>
1789.811109939

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
363

> <JCHEM_AVERAGE_POLARIZABILITY>
242.24342852196904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,6S)-6-[(6R,10R)-2-{[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-{[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol

> <ALOGPS_LOGP>
9.01

> <JCHEM_LOGP>
41.95835834966666

> <ALOGPS_LOGS>
-8.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.329257487127546

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.725211122820788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.211435829371255

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
557.4420999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
81

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6S)-6-[(6R,10R)-2-{[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-{[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -5.558  16.941   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.419  15.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.367  16.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.943  18.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.220  19.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.433  18.271   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.913  18.696   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.127  17.748   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -12.394  19.120   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.489  20.176   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.995  20.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.570  22.029   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.076  22.402   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.652  23.882   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.157  24.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.733  25.735   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.239  26.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.169  25.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.814  27.588   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.320  27.960   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.895  29.441   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.599  29.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.023  31.294   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.669  28.706   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.006  21.294   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.906  16.824   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.280  14.388   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.817  14.495   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.492  15.879   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.028  15.987   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.703  17.371   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.239  17.478   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.914  18.862   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.451  18.970   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.126  20.354   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.662  20.461   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -18.337  21.846   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -19.873  21.953   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -20.735  20.676   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.548  23.337   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.312  17.693   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.889  14.710   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.143  14.803   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.250  13.267   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.786  13.375   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.357  11.731   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.178  10.741   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.755   9.313   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.291   9.421   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.281   8.241   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.460   9.231   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.908   8.704   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.087   9.694   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.534   9.167   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.714  10.157   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.161   9.630   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -16.341  10.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -17.788  10.094   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -18.968  11.083   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -20.415  10.557   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -21.595  11.547   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -23.042  11.020   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -23.309   9.503   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -24.221  12.010   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -18.055   8.577   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -12.802   7.651   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -6.101   7.251   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -8.271   7.061   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -7.744   5.614   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -9.191   5.087   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -10.371   6.077   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -11.818   5.550   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -12.085   4.034   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -13.532   3.507   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -13.800   1.991   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -15.247   1.464   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -15.514  -0.053   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -16.961  -0.580   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -17.229  -2.096   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -18.676  -2.623   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -18.943  -4.139   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -17.764  -5.129   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -20.391  -4.666   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -14.335  -1.043   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -10.906   3.044   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -6.297   6.141   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -7.217   4.167   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -5.701   3.899   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      -5.174   2.452   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -3.840   3.222   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -2.506   2.452   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -1.173   3.222   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       0.161   2.452   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       0.161   0.912   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       1.495   3.222   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       2.828   2.452   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       4.162   3.222   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       5.496   2.452   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       5.496   0.912   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       6.829   3.222   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       8.163   2.452   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       9.497   3.222   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      10.830   2.452   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      12.164   3.222   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      10.830   0.912   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -4.184   1.273   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      -6.164   1.273   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      -5.637  -0.175   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      -7.680   1.540   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -8.207   2.987   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      -6.663  10.915   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0      -3.714  13.160   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      -2.853  14.436   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -1.316  14.329   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -0.455  15.606   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0       1.081  15.498   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0       1.942  16.775   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0       3.479  16.668   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0       4.340  17.944   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0       5.876  17.837   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0       6.737  19.114   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0       8.273  19.006   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0       9.134  20.283   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0       8.459  21.667   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      10.671  20.175   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0       3.665  19.328   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      -1.130  16.990   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27   43                                             
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   13                                                            
CONECT   26    6    3                                                       
CONECT   27    2   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   34                                                            
CONECT   42   30                                                            
CONECT   43    2   44                                                       
CONECT   44   43   45   46  112                                             
CONECT   45   44                                                            
CONECT   46   44   47  111                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50  111                                                  
CONECT   50   49   51   67   68                                             
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   66                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   65                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   58                                                            
CONECT   66   54                                                            
CONECT   67   50                                                            
CONECT   68   50   69                                                       
CONECT   69   68   70   86   87                                             
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   85                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   84                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   77                                                            
CONECT   85   73                                                            
CONECT   86   69                                                            
CONECT   87   69   88  110                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90  106  107                                             
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103                                                            
CONECT  106   89                                                            
CONECT  107   89  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107  110                                                       
CONECT  110  109   87                                                       
CONECT  111   49   46                                                       
CONECT  112   44  113                                                       
CONECT  113  112  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114  116  127                                                  
CONECT  116  115  117                                                       
CONECT  117  116  118                                                       
CONECT  118  117  119                                                       
CONECT  119  118  120  126                                                  
CONECT  120  119  121                                                       
CONECT  121  120  122                                                       
CONECT  122  121  123                                                       
CONECT  123  122  124  125                                                  
CONECT  124  123                                                            
CONECT  125  123                                                            
CONECT  126  119                                                            
CONECT  127  115                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  258    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂₀H₂₃₆O₇

Average Mass

1791.2010 Da

Monoisotopic Mass

1789.81111 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)(O)[C@H]1CC[C@@H](O1)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]1CC[C@@H](O1)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1CC[C@@H](O)[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O1

InChI Identifier

InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,122)110-81-82-111(123-110)117(27,87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6)126-118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)112-83-84-113(124-112)119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)127-120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)114-80-79-109(121)116(26,125-114)86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115?,116+,117?,118?,119?,120?/m1/s1

InChI Key

PDUDNBSNMIILAE-WVEGJSTGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Botryococcus braunii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	9.01	ALOGPS
logP	41.96	ChemAxon
logS	-8.5	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.61 Å²	ChemAxon
Rotatable Bond Count	81	ChemAxon
Refractivity	557.44 m³·mol⁻¹	ChemAxon
Polarizability	242.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

C00037454

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

163191919

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baumbusch J, Blakey EP, Carapellotti AM, Dohmen M, Fick DM, Kagan SH, Melendez-Torres GJ, Morgan BE, Munsterman E, Resnick B, Young HM: Nurses and the decade of healthy ageing: An unprecedented opportunity. Int J Older People Nurs. 2022 May;17(3):e12469. doi: 10.1111/opn.12469. [PubMed:35490355 ]
Hill NL, Bratlee-Whitaker E, Wion RK, Madrigal C, Bhargava S, Mogle J: Factors that influence the emotional impact of memory problems in older adults: A qualitative descriptive study. Int J Older People Nurs. 2022 May;17(3):e12439. doi: 10.1111/opn.12439. Epub 2021 Dec 8. [PubMed:35490354 ]
Polastri M, Loforte A, Swol J: "Racing team" or "orchestra" approach? Two different perspectives on providing care in emergency and critical settings. Artif Organs. 2022 May 1. doi: 10.1111/aor.14274. [PubMed:35490353 ]
Wei YF, Wang L, Xia ZY, Gou M, Sun ZY, Lv WF, Tang YQ: Microbial communities in crude oil phase and filter-graded aqueous phase from a Daqing oilfield after polymer flooding. J Appl Microbiol. 2022 May 1. doi: 10.1111/jam.15603. [PubMed:35490352 ]
Authors unspecified: CORRIGENDUM. Transbound Emerg Dis. 2022 May 1. doi: 10.1111/tbed.14572. [PubMed:35490351 ]

Showing NP-Card for Lycopanerol G (NP0075536)

MOL for NP0075536 (Lycopanerol G)

3D MOL for NP0075536 (Lycopanerol G)

3D SDF for NP0075536 (Lycopanerol G)

3D-SDF for NP0075536 (Lycopanerol G)

PDB for NP0075536 (Lycopanerol G)

3D PDB for NP0075536 (Lycopanerol G)

SMILES for NP0075536 (Lycopanerol G)

INCHI for NP0075536 (Lycopanerol G)

Structure for NP0075536 (Lycopanerol G)

3D Structure for NP0075536 (Lycopanerol G)