NP-MRD: Showing NP-Card for (3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid (NP0242016)

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Record Information

Version

2.0

Created at

2022-09-07 02:13:36 UTC

Updated at

2022-09-07 02:13:36 UTC

NP-MRD ID

NP0242016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid

Description

CHEMBL1207905 belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid is found in Haliclona toxia. Based on a literature review very few articles have been published on CHEMBL1207905.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204132D          

 48 52  0  0  1  0            999 V2000
    3.2292    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    1.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    2.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    1.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    3.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    3.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    3.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6581    3.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0871    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8015   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3726   -0.0765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6581   -0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
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  5 15  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
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 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 44  1  0  0  0  0
 30 44  1  0  0  0  0
 44 45  1  1  0  0  0
 26 46  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
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    3.5856   -0.0306   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7155   -0.7120   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0471   -0.0818   -0.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0109    3.0480    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    0.6691    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
  8  9  1  0
  9 12  1  0
  9 10  2  0
  9 11  2  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 17 18  2  0
 17 19  2  0
 30 32  1  0
 46 26  1  0
 15  5  1  0
 44 36  1  0
  3 21  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 32 76  1  1
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  1
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  1  0
 31 75  1  0
 29 73  1  0
 29 74  1  0
 28 71  1  0
 28 72  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 25 66  1  0
 25 67  1  0
 24 64  1  0
 24 65  1  0
 23 62  1  0
 23 63  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 46100  1  6
 47101  1  0
 47102  1  0
 48103  1  0
 48104  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  4 53  1  0
  6 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 20 58  1  0
M  END


  Mrv1652309072204132D          

 48 52  0  0  1  0            999 V2000
    3.2292    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    1.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    2.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    1.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    3.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    3.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    3.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437    3.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    3.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    3.2235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    2.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    3.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    0.7485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3726    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -0.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6174   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389   -1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -2.5282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7783   -1.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -2.9407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7376   -2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -4.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -3.7657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9492   -4.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -4.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   -3.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -2.9407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3986   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -0.0765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6581   -0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 44  1  0  0  0  0
 30 44  1  0  0  0  0
 44 45  1  1  0  0  0
 26 46  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@H]2OC(C)(C)CCC[C@]2(C)[C@@]1(O)CC[C@]1(C)CCC[C@]2(C)[C@@H]1CCC(C)=C2CC1=CC(OS(O)(=O)=O)=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O10S2/c1-24-10-14-30-33(5,20-21-36(37)25(2)11-15-31-35(36,7)19-8-16-32(3,4)44-31)17-9-18-34(30,6)28(24)23-26-22-27(45-47(38,39)40)12-13-29(26)46-48(41,42)43/h12-13,22,25,30-31,37H,8-11,14-21,23H2,1-7H3,(H,38,39,40)(H,41,42,43)/t25-,30-,31+,33+,34+,35+,36-/m1/s1

> <INCHI_KEY>
UAYBDWUZGMYDRK-DNXQUZTMSA-N

> <FORMULA>
C36H56O10S2

> <MOLECULAR_WEIGHT>
712.95

> <EXACT_MASS>
712.331490351

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
76.61822121211341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[(4aR,5S,8aR)-5-{2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
3.763052661597095

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.7016823043125067

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3746563369483358

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1827146713372825

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
184.09370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3-{[(4aR,5S,8aR)-5-{2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.028   2.167   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.361   1.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.695   2.167   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.695   3.707   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.361   4.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.028   3.707   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.694   4.477   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.360   3.707   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.027   4.477   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       0.693   5.247   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.257   3.143   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.797   5.811   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.694   6.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.028   6.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.361   6.017   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.695   6.787   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      10.029   6.017   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0       9.259   4.683   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.799   7.351   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      11.363   5.247   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.029   1.397   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.029   2.937   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.363   2.167   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.696   1.397   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.696  -0.143   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.363  -0.913   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.352  -2.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.373  -2.093   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.899  -3.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.909  -4.719   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.920  -3.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.243  -5.489   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.577  -4.719   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.243  -7.029   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.909  -7.799   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.576  -7.029   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.372  -7.990   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.870  -7.647   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.870  -9.187   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.369  -7.990   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.202  -6.259   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.870  -4.872   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.372  -4.529   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.576  -5.489   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.211  -3.993   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.029  -0.143   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.695  -0.913   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.361  -0.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    3   22   23   46                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   46                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   44                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   36   30   45                                             
CONECT   45   44                                                            
CONECT   46   26   21   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47    2                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₀S₂

Average Mass

712.9500 Da

Monoisotopic Mass

712.33149 Da

IUPAC Name

(3-{[(4aR,5S,8aR)-5-{2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid

Traditional Name

(3-{[(4aR,5S,8aR)-5-{2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@H]2OC(C)(C)CCC[C@]2(C)[C@@]1(O)CC[C@]1(C)CCC[C@]2(C)[C@@H]1CCC(C)=C2CC1=CC(OS(O)(=O)=O)=CC=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C36H56O10S2/c1-24-10-14-30-33(5,20-21-36(37)25(2)11-15-31-35(36,7)19-8-16-32(3,4)44-31)17-9-18-34(30,6)28(24)23-26-22-27(45-47(38,39)40)12-13-29(26)46-48(41,42)43/h12-13,22,25,30-31,37H,8-11,14-21,23H2,1-7H3,(H,38,39,40)(H,41,42,43)/t25-,30-,31+,33+,34+,35+,36-/m1/s1

InChI Key

UAYBDWUZGMYDRK-DNXQUZTMSA-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
Haliclona toxia	LOTUS Database	35616633

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
Phenylsulfate
Arylsulfate
Phenoxy compound
Oxepane
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Organic sulfuric acid or derivatives
Tertiary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	3.76	ChemAxon
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	184.09 m³·mol⁻¹	ChemAxon
Polarizability	76.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Not Available

Chemspider ID

400697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

455066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid (NP0242016)

MOL for NP0242016 ((3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

3D MOL for NP0242016 ((3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

3D SDF for NP0242016 ((3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

3D-SDF for NP0242016 ((3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

PDB for NP0242016 ((3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

3D PDB for NP0242016 ((3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

SMILES for NP0242016 ((3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

INCHI for NP0242016 ((3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

Structure for NP0242016 ((3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

3D Structure for NP0242016 ((3-{[(4ar,5s,8ar)-5-{2-[(5as,6r,7r,9as)-6-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-6-yl]ethyl}-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)