NP-MRD: Showing NP-Card for 5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone (NP0196924)

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Record Information

Version

2.0

Created at

2022-09-04 15:05:59 UTC

Updated at

2022-09-04 15:05:59 UTC

NP-MRD ID

NP0196924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone

Description

6,8',11'-Trihydroxy-1,1,2',4a,6',6'-hexamethyl-7,12'-bis(propan-2-yl)-2,3,4,4a,5,8,10,10a-octahydro-1H-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]Heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,8,9',10-tetrone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone is found in Plectranthus sanguineus. 6,8',11'-Trihydroxy-1,1,2',4a,6',6'-hexamethyl-7,12'-bis(propan-2-yl)-2,3,4,4a,5,8,10,10a-octahydro-1H-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]Heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,8,9',10-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505132D          

 49 55  0  0  0  0            999 V2000
    1.3590    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    0.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   -0.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4105    0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8323    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7777    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   -0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3931   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7151   -2.2468    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
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  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 30 31  1  0  0  0  0
 22 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 15 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 13 39  1  0  0  0  0
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 47 48  1  0  0  0  0
  9 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

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  7  8  2  0
 17 36  1  0
 36 37  1  1
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 30  1  0
 30 31  1  0
 30 32  1  0
 30 29  1  0
 29 27  2  0
 27 28  1  0
 27 25  1  0
 25 26  2  0
 15 21  1  0
 10 13  1  0
 29 36  1  0
 25 18  1  0
 38 16  1  0
 48 41  1  0
  7  9  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 22 59  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 20 58  1  0
 41 82  1  6
 43 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 45 89  1  0
 45 90  1  0
 46 91  1  0
 46 92  1  0
 47 93  1  0
 47 94  1  0
 49 95  1  0
 49 96  1  0
 49 97  1  0
  2 53  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  6 57  1  0
 37 79  1  0
 37 80  1  0
 37 81  1  0
 35 77  1  0
 35 78  1  0
 34 75  1  0
 34 76  1  0
 33 73  1  0
 33 74  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 28 66  1  0
M  END


  Mrv1533004161505132D          

 49 55  0  0  0  0            999 V2000
    1.3590    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    0.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   -0.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8323    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4195   -0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   -0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456   -0.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844    1.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233    2.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595   -1.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -3.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  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
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  9 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C2=C(C3=C1OC1(O3)C(=O)C3C(C)(C)CCCC3(C)C3=C1C(=O)C(C(C)C)=C(O)C3=O)C1(C)CCCC(C)(C)C1=C(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O9/c1-17(2)19-26(42)24-23(29(45)27(19)43)39(10)16-12-14-37(7,8)34(39)35(47)40(24)48-31-20(18(3)4)25(41)21-22(32(31)49-40)38(9)15-11-13-36(5,6)33(38)30(46)28(21)44/h17-18,34,41,43,46H,11-16H2,1-10H3

> <INCHI_KEY>
XYIPYDSJZQISFO-UHFFFAOYSA-N

> <FORMULA>
C40H48O9

> <MOLECULAR_WEIGHT>
672.815

> <EXACT_MASS>
672.329833126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.55120821827168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8',11'-trihydroxy-1,1,2',4a,6',6'-hexamethyl-7,12'-bis(propan-2-yl)-2,3,4,4a,5,8,10,10a-octahydro-1H-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,8,9',10-tetrone

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
8.976216958333332

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.695105728279039

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.2260563937534155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8677907527432636

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
185.85270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8',11'-trihydroxy-7,12'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,8,9',10-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.537   1.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.069   1.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.968   2.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.702  -0.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.802  -1.386   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.270  -1.232   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.435  -2.790   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.536  -4.040   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.968  -2.944   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.867  -1.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.234  -0.290   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.134   0.960   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.399  -1.848   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.917  -0.385   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.158   0.525   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.408  -0.374   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.939  -1.841   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.812   0.259   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.966   1.791   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.370   2.424   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.524   3.956   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.620   1.525   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.466  -0.008   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.716  -0.907   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.385   0.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.199  -1.325   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.562  -2.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.159  -3.072   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.908  -2.173   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.062  -0.641   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.658  -1.273   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.024   2.157   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.716   2.691   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.870   4.223   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.312   2.058   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.062   2.957   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.658   2.324   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.216   4.490   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.032  -3.252   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.564  -3.406   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.133  -4.502   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.766  -5.906   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.038  -5.039   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.840  -7.009   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.866  -7.156   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.334  -7.002   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.701  -5.598   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.600  -4.348   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.068  -4.194   0.000  0.00  0.00           C+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   48                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   17   39                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   30                                                  
CONECT   19   18   20   33                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   32                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   18   23   31                                             
CONECT   31   30                                                            
CONECT   32   22                                                            
CONECT   33   19   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   15   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   13   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   48                                                  
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    9   41   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈O₉

Average Mass

672.8150 Da

Monoisotopic Mass

672.32983 Da

IUPAC Name

6,8',11'-trihydroxy-1,1,2',4a,6',6'-hexamethyl-7,12'-bis(propan-2-yl)-2,3,4,4a,5,8,10,10a-octahydro-1H-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,8,9',10-tetrone

Traditional Name

6,8',11'-trihydroxy-7,12'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,8,9',10-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C2=C(C3=C1OC1(O3)C(=O)C3C(C)(C)CCCC3(C)C3=C1C(=O)C(C(C)C)=C(O)C3=O)C1(C)CCCC(C)(C)C1=C(O)C2=O

InChI Identifier

InChI=1S/C40H48O9/c1-17(2)19-26(42)24-23(29(45)27(19)43)39(10)16-12-14-37(7,8)34(39)35(47)40(24)48-31-20(18(3)4)25(41)21-22(32(31)49-40)38(9)15-11-13-36(5,6)33(38)30(46)28(21)44/h17-18,34,41,43,46H,11-16H2,1-10H3

InChI Key

XYIPYDSJZQISFO-UHFFFAOYSA-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
Plectranthus sanguineus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenanthrene
Naphthalene
Benzodioxole
Aryl ketone
Ketal
Cyclohexenone
Benzenoid
Vinylogous acid
Ketone
Acetal
Enol
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.12	ALOGPS
logP	8.98	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	5.23	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	185.85 m³·mol⁻¹	ChemAxon
Polarizability	73.55 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone (NP0196924)

MOL for NP0196924 (5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

3D MOL for NP0196924 (5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

3D SDF for NP0196924 (5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

3D-SDF for NP0196924 (5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

PDB for NP0196924 (5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

3D PDB for NP0196924 (5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

SMILES for NP0196924 (5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

INCHI for NP0196924 (5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

Structure for NP0196924 (5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

3D Structure for NP0196924 (5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)