NP-MRD: Showing NP-Card for 5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one (NP0306854)

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Record Information

Version

2.0

Created at

2022-09-10 23:35:46 UTC

Updated at

2022-09-10 23:35:46 UTC

NP-MRD ID

NP0306854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one

Description

5-{2-[6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-(2-oxo-2,5-dihydrofuran-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl}-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one is found in Andrographis paniculata. 5-{2-[6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-(2-oxo-2,5-dihydrofuran-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl}-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161518162D          

 48 53  0  0  0  0            999 V2000
    8.7705   -3.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2402   -2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9920   -4.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -2.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2402   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691   -0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0510    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961    2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810    2.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9711    2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7161    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4862    2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217    3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    4.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    3.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0314    4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3669    5.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    5.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5230    6.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225    6.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    7.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966    7.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3435    6.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6790    7.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8284    5.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6724    4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573    4.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0981   -0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1843   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4038   -0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0233    0.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041   -1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691   -2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546   -2.5685    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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 11 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
  9 48  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
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    4.7630   -2.0668    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3576    0.0524   -0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8655    0.4218   -0.2664 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1314   -2.4692   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8298   -1.6906   -2.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -0.3168    1.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7444    0.0259    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -0.3536    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9715    2.4927    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 71  1  1
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 29 81  1  0
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 32 83  1  0
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 33 86  1  0
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 34 88  1  0
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 37 91  1  0
 37 92  1  0
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 43100  1  0
 43101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
 26 79  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  1
M  END


  Mrv1533004161518162D          

 48 53  0  0  0  0            999 V2000
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    7.9920   -4.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -2.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2402   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6691   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691   -0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0510    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961    2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810    2.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9711    2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7161    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4862    2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217    3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    4.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    3.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0314    4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3669    5.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    5.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5230    6.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225    6.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    7.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966    7.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3435    6.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6790    7.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8284    5.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6724    4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573    4.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0981   -0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1843   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4038   -0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233    0.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041   -1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691   -2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546   -2.5685    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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 11 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
  9 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CO)C(O)CCC2(C)C(CC(C3OC(=O)C(C=CC4C(=C)CCC5C(C)(CO)C(O)CCC45C)=C3)C3=CCOC3=O)C(=C)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O8/c1-23-7-11-31-37(3,16-13-33(43)39(31,5)21-41)28(23)10-9-25-19-30(48-35(25)45)27(26-15-18-47-36(26)46)20-29-24(2)8-12-32-38(29,4)17-14-34(44)40(32,6)22-42/h9-10,15,19,27-34,41-44H,1-2,7-8,11-14,16-18,20-22H2,3-6H3

> <INCHI_KEY>
WQHWOZANSOUSAY-UHFFFAOYSA-N

> <FORMULA>
C40H56O8

> <MOLECULAR_WEIGHT>
664.88

> <EXACT_MASS>
664.397518763

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.49880164593914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-(2-oxo-2,5-dihydrofuran-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.619167251

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.540755319329193

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.807356911331869

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785455404194625

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
186.06380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-1-(2-oxo-5H-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl}-5H-furan-2-one

> <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      16.372  -6.744   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.382  -5.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.392  -6.744   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.918  -8.191   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.048  -4.794   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.714  -5.564   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.048  -3.254   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.382  -2.484   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.715  -3.254   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.715  -1.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.049  -2.484   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.049  -0.944   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.383  -0.174   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.383   1.366   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.629   2.271   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.153   3.735   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.058   4.981   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.613   3.735   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.137   2.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.707   4.981   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.334   6.388   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.429   7.634   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.897   7.473   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.271   6.066   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.992   8.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.618  10.126   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.150  10.287   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.776  11.694   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.282  12.066   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.884  13.230   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.607  14.091   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.308  11.855   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.934  13.261   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.213  10.609   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.587   9.202   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.055   9.041   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.960   7.795   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.716  -0.944   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.877  -2.476   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.384  -2.796   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      23.154  -1.463   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.123  -0.318   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.443   1.188   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      19.383  -3.254   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.914  -3.415   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.383  -4.794   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.049  -5.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.715  -4.794   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   48                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   48                                             
CONECT   10    9                                                            
CONECT   11    9   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   38                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29   30   32                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   22   27   37                                             
CONECT   37   36                                                            
CONECT   38   13   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42                                                            
CONECT   44   11   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    2    9                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₈

Average Mass

664.8800 Da

Monoisotopic Mass

664.39752 Da

IUPAC Name

5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-(2-oxo-2,5-dihydrofuran-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl}-2,5-dihydrofuran-2-one

Traditional Name

5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-1-(2-oxo-5H-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1(CO)C(O)CCC2(C)C(CC(C3OC(=O)C(C=CC4C(=C)CCC5C(C)(CO)C(O)CCC45C)=C3)C3=CCOC3=O)C(=C)CCC12

InChI Identifier

InChI=1S/C40H56O8/c1-23-7-11-31-37(3,16-13-33(43)39(31,5)21-41)28(23)10-9-25-19-30(48-35(25)45)27(26-15-18-47-36(26)46)20-29-24(2)8-12-32-38(29,4)17-14-34(44)40(32,6)22-42/h9-10,15,19,27-34,41-44H,1-2,7-8,11-14,16-18,20-22H2,3-6H3

InChI Key

WQHWOZANSOUSAY-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
Andrographis paniculata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Clerodane diterpenoid
Diterpenoid
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.33	ALOGPS
logP	4.62	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	186.06 m³·mol⁻¹	ChemAxon
Polarizability	73.5 Å³	ChemAxon
Number of Rings	6	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

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

73174172

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one (NP0306854)

MOL for NP0306854 (5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one)

3D MOL for NP0306854 (5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one)

3D SDF for NP0306854 (5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one)

3D-SDF for NP0306854 (5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one)

PDB for NP0306854 (5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one)

3D PDB for NP0306854 (5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one)

SMILES for NP0306854 (5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one)

INCHI for NP0306854 (5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one)

Structure for NP0306854 (5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one)

3D Structure for NP0306854 (5-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-1-(2-oxo-5h-furan-3-yl)ethyl}-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl}-5h-furan-2-one)