NP-MRD: Showing NP-Card for (4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone (NP0230247)

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Record Information

Version

2.0

Created at

2022-09-06 10:38:34 UTC

Updated at

2022-09-06 10:38:34 UTC

NP-MRD ID

NP0230247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone

Description

Grandidone A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone was first documented in 2004 (PMID: 14697786). Based on a literature review very few articles have been published on Grandidone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212382D          

 49 55  0  0  1  0            999 V2000
    1.9173    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202    0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    0.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    2.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    0.7183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9823    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6893   -1.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8371   -1.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0107   -0.0791    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
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 16 17  1  0  0  0  0
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 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
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 26 27  2  0  0  0  0
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 30 32  2  0  0  0  0
 26 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
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 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
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 46 47  1  0  0  0  0
 40 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  1  0  0  0
 27 49  1  0  0  0  0
 24 49  1  0  0  0  0
M  END

     RDKit          3D

 97103  0  0  0  0  0  0  0  0999 V2000
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   -2.5031    1.2829    1.8690 C   0  0  2  0  0  0  0  0  0  0  0  0
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 35 81  1  0
 31 74  1  0
 21 73  1  1
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 17 65  1  0
 17 66  1  0
 16 63  1  0
 16 64  1  0
 15 61  1  0
 15 62  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
  6 57  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
 48 95  1  0
 48 96  1  0
 48 97  1  0
 46 93  1  0
 46 94  1  0
 45 91  1  0
 45 92  1  0
 44 89  1  0
 44 90  1  0
 42 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
 43 88  1  0
 39 82  1  0
M  END


  Mrv1652309062212382D          

 49 55  0  0  1  0            999 V2000
    1.9173    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202    0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    0.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    2.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    0.7183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9823    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189   -0.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5710   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.3031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8371   -1.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -2.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -3.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -2.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -3.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -2.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.2354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0416   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -0.0791    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  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 40 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  1  0  0  0
 27 49  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C2=C(C3=C1O[C@]1(O3)C(=O)[C@H]3C(C)(C)CCC[C@]3(C)C3=C1C(O)=C(C(C)C)C(=O)C3=O)[C@@]1(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/h17-18,34,41-42,46H,11-16H2,1-10H3/t34-,38+,39+,40+/m0/s1

> <INCHI_KEY>
LRSSORAXBKBHKB-PWBBWQFMSA-N

> <FORMULA>
C40H48O9

> <MOLECULAR_WEIGHT>
672.815

> <EXACT_MASS>
672.329833126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.6438805349991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'S,4aS,9S,10aS)-8,8',11'-trihydroxy-1,1,2',4a,6',6'-hexamethyl-7,12'-bis(propan-2-yl)-2,3,4,4a,5,6,10,10a-octahydro-1H-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,6,9',10-tetrone

> <JCHEM_LOGP>
8.976216958333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.745316825604846

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8356430737680034

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8639474178214597

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
185.8527

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2'S,4aS,9S,10aS)-8,8',11'-trihydroxy-7,12'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,6,9',10-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       3.579   5.148   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.800   3.624   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.590   2.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.230   3.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.451   1.529   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.242   0.576   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.881   0.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.091   1.912   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.870   3.436   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.079   4.389   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.440   4.006   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.219   5.530   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.521   1.341   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.300   2.865   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.731   2.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.161   1.723   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.382   0.199   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.172  -0.754   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.321  -1.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.362  -2.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.742  -0.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.533  -1.137   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.753  -2.661   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.102  -0.566   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.163  -2.105   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.718  -2.638   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.764  -1.428   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.240  -1.649   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.670  -3.079   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.623  -4.289   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.052  -5.719   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.147  -4.068   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.100  -5.277   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.624  -5.056   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.529  -6.708   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.145  -3.300   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.575  -4.730   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.192  -2.091   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.332  -2.311   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.763  -0.660   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.190   0.549   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.216  -0.600   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.500   1.360   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.380   1.979   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.904   2.200   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.858   0.991   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.287  -0.439   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.811  -0.219   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.620  -0.148   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   49                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   49                                                  
CONECT   28   27   29   47                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   29   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   47                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   40   28   48                                             
CONECT   48   47                                                            
CONECT   49   27   24                                                       
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

(2'S,4aS,9S,10aS)-8,8',11'-trihydroxy-1,1,2',4a,6',6'-hexamethyl-7,12'-bis(propan-2-yl)-2,3,4,4a,5,6,10,10a-octahydro-1H-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,6,9',10-tetrone

Traditional Name

(2'S,4aS,9S,10aS)-8,8',11'-trihydroxy-7,12'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,6,9',10-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C2=C(C3=C1O[C@]1(O3)C(=O)[C@H]3C(C)(C)CCC[C@]3(C)C3=C1C(O)=C(C(C)C)C(=O)C3=O)[C@@]1(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/h17-18,34,41-42,46H,11-16H2,1-10H3/t34-,38+,39+,40+/m0/s1

InChI Key

LRSSORAXBKBHKB-PWBBWQFMSA-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 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
Cumene
Aryl ketone
Ketal
Cyclohexenone
Benzenoid
Vinylogous acid
Ketone
Cyclic ketone
Acetal
Enol
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Aldehyde
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	8.98	ChemAxon
pKa (Strongest Acidic)	3.84	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	73.64 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

102274928

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cerqueira F, Cordeiro-Da-Silva A, Gaspar-Marques C, Simoes F, Pinto MM, Nascimento MS: Effect of abietane diterpenes from Plectranthus grandidentatus on T- and B-lymphocyte proliferation. Bioorg Med Chem. 2004 Jan 2;12(1):217-23. doi: 10.1016/j.bmc.2003.10.006. [PubMed:14697786 ]
LOTUS database [Link]

Showing NP-Card for (4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone (NP0230247)

MOL for NP0230247 ((4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone)

3D MOL for NP0230247 ((4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone)

3D SDF for NP0230247 ((4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone)

3D-SDF for NP0230247 ((4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone)

PDB for NP0230247 ((4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone)

3D PDB for NP0230247 ((4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone)

SMILES for NP0230247 ((4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone)

INCHI for NP0230247 ((4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone)

Structure for NP0230247 ((4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone)

3D Structure for NP0230247 ((4as,9s,10as,11'as)-5',7',8-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]-5,6,6',10-tetrone)