NP-MRD: Showing NP-Card for (4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone (NP0186599)

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Record Information

Version

2.0

Created at

2022-09-04 02:30:42 UTC

Updated at

2022-09-04 02:30:43 UTC

NP-MRD ID

NP0186599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone

Description

Grandidone C belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on Grandidone C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204302D          

 48 53  0  0  1  0            999 V2000
    4.0145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
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  8 13  1  0  0  0  0
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  7 24  1  0  0  0  0
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 32 33  1  0  0  0  0
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 45 46  2  0  0  0  0
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 37 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
    2.4136    4.4590    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    3.3994    2.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7602    2.1909    1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 71  1  0
 21 72  1  1
 24 73  1  6
 25 74  1  1
 28 75  1  1
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 40 91  1  0
 42 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
M  END


  Mrv1652309042204302D          

 48 53  0  0  1  0            999 V2000
    4.0145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 28 26  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0186599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)[C@H]2[C@@H]1C(=O)[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(O)=C(C(C)C)C(=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O8/c1-17(2)19-27(41)23-21(31(45)35-37(5,6)13-11-15-39(35,9)25(23)33(47)29(19)43)22-24-26(34(48)30(44)20(18(3)4)28(24)42)40(10)16-12-14-38(7,8)36(40)32(22)46/h17-18,21-22,35-36,41-42H,11-16H2,1-10H3/t21-,22-,35-,36-,39+,40+/m0/s1

> <INCHI_KEY>
HCNWHVLOUGMCJF-FVIHBDCBSA-N

> <FORMULA>
C40H50O8

> <MOLECULAR_WEIGHT>
658.832

> <EXACT_MASS>
658.35056857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.92906684467278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,4'aS,9S,9'S,10aS,10'aS)-8,8'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(propan-2-yl)-1H,1'H,2H,2'H,3H,3'H,4H,4'H,4aH,4'aH,5H,5'H,6H,6'H,9H,9'H,10H,10'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone

> <JCHEM_LOGP>
7.35794772333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.25038332778688

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.618151842524742

> <JCHEM_PKA_STRONGEST_BASIC>
-7.208096324766985

> <JCHEM_POLAR_SURFACE_AREA>
142.88

> <JCHEM_REFRACTIVITY>
184.70480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,4'aS,9S,9'S,10aS,10'aS)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2H,2'H,3H,3'H,4H,4'H,9H,9'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.494  -7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -7.232   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.104  -8.566   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.414  -7.232   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.184  -8.566   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.564  -5.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -7.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.746  -7.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.516  -5.898   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.193  -4.038   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.479  -3.048   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.821  -2.524   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.456  -2.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.171  -1.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.843  -1.190   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11                                                            
CONECT   13    8   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   13   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    7   25                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   28   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   47                                                  
CONECT   38   37   25   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   37   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₀O₈

Average Mass

658.8320 Da

Monoisotopic Mass

658.35057 Da

IUPAC Name

(4aS,4'aS,9S,9'S,10aS,10'aS)-8,8'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(propan-2-yl)-1H,1'H,2H,2'H,3H,3'H,4H,4'H,4aH,4'aH,5H,5'H,6H,6'H,9H,9'H,10H,10'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone

Traditional Name

(4aS,4'aS,9S,9'S,10aS,10'aS)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2H,2'H,3H,3'H,4H,4'H,9H,9'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)[C@H]2[C@@H]1C(=O)[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(O)=C(C(C)C)C(=O)C2=O

InChI Identifier

InChI=1S/C40H50O8/c1-17(2)19-27(41)23-21(31(45)35-37(5,6)13-11-15-39(35,9)25(23)33(47)29(19)43)22-24-26(34(48)30(44)20(18(3)4)28(24)42)40(10)16-12-14-38(7,8)36(40)32(22)46/h17-18,21-22,35-36,41-42H,11-16H2,1-10H3/t21-,22-,35-,36-,39+,40+/m0/s1

InChI Key

HCNWHVLOUGMCJF-FVIHBDCBSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Phenanthrene
Hydrophenanthrene
Cyclohexenone
Vinylogous acid
Cyclic ketone
Ketone
Enol
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	7.36	ChemAxon
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.88 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	184.7 m³·mol⁻¹	ChemAxon
Polarizability	70.93 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

102063060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone (NP0186599)

MOL for NP0186599 ((4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone)

3D MOL for NP0186599 ((4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone)

3D SDF for NP0186599 ((4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone)

3D-SDF for NP0186599 ((4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone)

PDB for NP0186599 ((4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone)

3D PDB for NP0186599 ((4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone)

SMILES for NP0186599 ((4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone)

INCHI for NP0186599 ((4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone)

Structure for NP0186599 ((4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone)

3D Structure for NP0186599 ((4as,4'as,9s,9's,10as,10'as)-8,8'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',6,6',10,10'-hexone)