NP-MRD: Showing NP-Card for longipedlactone D (NP0029646)

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Record Information

Version

2.0

Created at

2021-06-19 21:13:17 UTC

Updated at

2021-06-29 23:57:09 UTC

NP-MRD ID

NP0029646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

longipedlactone D

Provided By

JEOL Database JEOL Logo

Description

longipedlactone D is found in Kadsura ananosma, Kadsura coccinea and Kadsura longipedunculata. longipedlactone D was first documented in 2006 (Pu, J.-X., et al.). Based on a literature review very few articles have been published on Longipedlactone D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123133D          

 74 79  0  0  0  0            999 V2000
    3.5576   -2.0258    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -0.9727    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -1.1105   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -2.4307   -1.2619 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1038   -2.2209   -1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -3.0973   -2.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8651   -3.3331   -1.7277 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6513   -4.1480   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -4.9860   -3.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -5.8170   -4.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -5.1872   -3.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -6.0788   -4.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2436   -0.0572   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7312    3.5589    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4145    0.5306    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 37  1  0  0  0  0
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 34 71  1  0  0  0  0
 17 53  1  0  0  0  0
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M  END

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
    3.5576   -2.0258    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -0.9727    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  1
 16 15  1  0
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 15 14  1  0
 30 31  1  1
 32 31  1  0
 29 69  1  0
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 35 72  1  0
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 15 51  1  0
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 23 62  1  0
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 24 65  1  0
 24 66  1  0
 24 67  1  0
 34 71  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
M  END


  Mrv1652306192123133D          

 74 79  0  0  0  0            999 V2000
    3.5576   -2.0258    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -0.9727    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -1.1105   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -2.4307   -1.2619 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1038   -2.2209   -1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -3.0973   -2.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8651   -3.3331   -1.7277 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6513   -4.1480   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -4.9860   -3.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -5.8170   -4.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -5.1872   -3.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -6.0788   -4.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -4.3617   -2.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -0.0572   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    1.2965   -1.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1277    1.6174    0.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8210    2.9047    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.7219    0.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9603    2.9961   -0.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8417    3.3636    0.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7761    4.9068    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7431    1.7066   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    1.5234   -1.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    0.5283   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    0.3757    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    1.3493    1.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1073    1.2723    2.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    0.7326    1.9603 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2027    1.4657    1.8961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1311    2.6835    2.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.6549    2.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3983    0.4374    1.3521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8009   -1.8847    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -3.0552    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328   -3.1579   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -1.6210   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -1.7156   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7638    1.3382   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    3.2050    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074    2.7650    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.7430    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.8880   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    3.1801   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    3.8756    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    3.8245   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    2.0827   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    3.4194    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    5.3325    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    5.3531    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    5.2362   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    3.4300    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312    3.5589    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    2.0083    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2130   -0.6448    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.3438    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.4990    3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    1.2207    3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.2818    2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    0.5306    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  3  2  0  0  0  0
  3  2  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 18  1  0  0  0  0
 25 26  1  0  0  0  0
 28 26  1  0  0  0  0
  6  7  1  0  0  0  0
 13 11  1  0  0  0  0
 11  9  1  0  0  0  0
  9  8  2  0  0  0  0
  8  7  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  2  0  0  0  0
 18 16  1  0  0  0  0
  2  1  2  3  0  0  0
 36 35  1  0  0  0  0
 11 12  2  0  0  0  0
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  9 10  1  0  0  0  0
 36 16  1  0  0  0  0
  4  5  1  0  0  0  0
 22 25  1  0  0  0  0
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 15 14  1  0  0  0  0
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 17 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])[C@@]3([H])C(=C([H])[H])C(=C([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(O[C@]23[H])C([H])=C([H])C(=O)OC1(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O6/c1-16-7-8-21(34-25(16)32)18(3)19-11-13-28(6)20(17(19)2)15-29(33)23(28)10-9-22-27(4,5)35-24(31)12-14-30(22)26(29)36-30/h7,11-12,14,18,20-23,26,33H,2,8-10,13,15H2,1,3-6H3/t18-,20+,21-,22+,23+,26-,28-,29-,30+/m1/s1

> <INCHI_KEY>
GQHIKDRJYUFCEK-JMZFCEMOSA-N

> <FORMULA>
C30H38O6

> <MOLECULAR_WEIGHT>
494.628

> <EXACT_MASS>
494.266838944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.31609491242126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,10S,13S,14R,19R)-1-hydroxy-9,9,14-trimethyl-17-[(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-18-methylidene-3,8-dioxapentacyclo[11.7.0.0^{2,4}.0^{4,10}.0^{14,19}]icosa-5,16-dien-7-one

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
4.379812410666668

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.487144620221105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4605229431152873

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
136.62170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,10S,13S,14R,19R)-1-hydroxy-9,9,14-trimethyl-17-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18-methylidene-3,8-dioxapentacyclo[11.7.0.0^{2,4}.0^{4,10}.0^{14,19}]icosa-5,16-dien-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
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    3.3048   -0.9727    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5044   -2.4307   -1.2619 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1038   -2.2209   -1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -3.0973   -2.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8651   -3.3331   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -4.1480   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -4.9860   -3.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5777   -5.1872   -3.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -6.0788   -4.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6674    1.2965   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    1.6174    0.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7761    4.9068    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    3.0691    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4024    1.5234   -1.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1073    0.7326    1.9603 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2027    1.4657    1.8961 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3712    0.6549    2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    0.4374    1.3521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8009   -1.8847    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6460   -6.8836   -4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -0.1439   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    2.0486   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    1.3382   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    3.2050    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074    2.7650    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.7430    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.8880   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    3.1801   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    3.8756    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    3.8245   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    2.0827   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    3.4194    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    5.3325    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    5.3531    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    5.2362   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    3.4300    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312    3.5589    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    2.0083    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.3663   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -0.6448    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.3438    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.4990    3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    1.2207    3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.2818    2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    0.5306    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  3  2  0
  3  2  1  0
 32 33  1  0
  3  4  1  0
 30 29  1  0
  4  6  1  0
  6 13  1  0
 20 19  1  0
 19 18  1  0
 33 18  1  0
 25 26  1  0
 28 26  1  0
  6  7  1  0
 13 11  1  0
 11  9  1  0
  9  8  2  0
  8  7  1  0
 21 22  1  0
 26 27  2  0
 18 16  1  0
  2  1  2  3
 36 35  1  0
 11 12  2  0
 35 33  1  0
  9 10  1  0
 36 16  1  0
  4  5  1  0
 22 25  1  0
 18 56  1  6
 21 30  1  0
 22 23  1  6
 22 24  1  0
 30 32  1  0
 21 61  1  1
 29 28  2  0
 33 34  1  1
 21 20  1  0
 36 74  1  1
 36  2  1  0
 16 17  1  1
 16 15  1  0
  6 43  1  6
 15 14  1  0
 30 31  1  1
 32 31  1  0
 29 69  1  0
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 20 59  1  0
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 19 57  1  0
 19 58  1  0
 35 72  1  0
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 15 51  1  0
 15 52  1  0
 14 50  1  0
  4 39  1  1
  8 46  1  0
  7 44  1  0
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  1 37  1  0
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 34 71  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.558  -2.026   1.550  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.305  -0.973   0.749  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.035  -1.111  -0.689  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.504  -2.431  -1.262  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.104  -2.221  -1.871  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.461  -3.097  -2.287  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.865  -3.333  -1.728  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.651  -4.148  -2.703  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.051  -4.986  -3.564  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.797  -5.817  -4.560  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.578  -5.187  -3.510  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.028  -6.079  -4.143  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.880  -4.362  -2.688  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.244  -0.057  -1.504  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.667   1.297  -1.027  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.128   1.617   0.378  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.821   2.905   0.872  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.571   1.722   0.419  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.960   2.996  -0.180  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.563   2.917  -0.394  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.397   2.795   0.909  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.842   3.364   0.779  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.776   4.907   0.671  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.758   3.069   1.982  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.473   2.952  -0.457  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.743   1.707  -0.881  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.402   1.523  -1.901  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.279   0.528  -0.140  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.322   0.376   0.784  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.401   1.349   1.406  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.107   1.272   2.823  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.107   0.733   1.960  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.203   1.466   1.896  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.131   2.684   2.639  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.371   0.655   2.489  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.398   0.437   1.352  0.00  0.00           C+0
HETATM   37  H   UNK     0       3.801  -1.885   2.600  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.571  -3.055   1.213  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.333  -3.158  -0.461  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.143  -1.621  -2.787  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.439  -1.716  -1.161  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.640  -3.180  -2.125  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.516  -2.473  -3.190  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.832  -3.875  -0.776  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.377  -2.380  -1.561  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.732  -4.041  -2.695  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.452  -5.596  -5.576  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.874  -5.623  -4.527  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.646  -6.884  -4.364  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.075  -0.144  -2.575  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.315   2.049  -1.742  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.764   1.338  -1.048  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.495   3.205   1.871  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.907   2.765   0.919  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.632   3.743   0.192  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.168   0.888  -0.172  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.412   3.180  -1.162  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.194   3.876   0.430  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.842   3.825  -0.939  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.782   2.083  -1.072  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.917   3.419   1.671  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.784   5.332   0.591  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.286   5.353   1.543  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.251   5.236  -0.231  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.314   3.430   2.916  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.731   3.559   1.853  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.987   2.008   2.104  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.815  -0.366  -0.455  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.213  -0.645   1.155  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.008  -0.344   1.908  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.568   2.499   3.414  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.859   1.221   3.294  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.033  -0.282   2.945  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.415   0.531   1.762  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    3    1   36                                                  
CONECT    3   14    2    4                                                  
CONECT    4    3    6    5   39                                             
CONECT    5    4   40   41   42                                             
CONECT    6    4   13    7   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    9    7   46                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9   47   48   49                                             
CONECT   11   13    9   12                                                  
CONECT   12   11                                                            
CONECT   13    6   11                                                       
CONECT   14    3   15   50                                                  
CONECT   15   16   14   51   52                                             
CONECT   16   18   36   17   15                                             
CONECT   17   16   53   54   55                                             
CONECT   18   19   33   16   56                                             
CONECT   19   20   18   57   58                                             
CONECT   20   19   21   59   60                                             
CONECT   21   22   30   61   20                                             
CONECT   22   21   25   23   24                                             
CONECT   23   22   62   63   64                                             
CONECT   24   22   65   66   67                                             
CONECT   25   26   22                                                       
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29   68                                                  
CONECT   29   30   28   69                                                  
CONECT   30   29   21   32   31                                             
CONECT   31   30   32                                                       
CONECT   32   33   30   31   70                                             
CONECT   33   32   18   35   34                                             
CONECT   34   33   71                                                       
CONECT   35   36   33   72   73                                             
CONECT   36   35   16   74    2                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END

RDKit          3D

74 79  0  0  0  0  0  0  0  0999 V2000
    3.5576   -2.0258    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -0.9727    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -1.1105   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -2.4307   -1.2619 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1038   -2.2209   -1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -3.0973   -2.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8651   -3.3331   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -4.1480   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -4.9860   -3.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -5.8170   -4.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -5.1872   -3.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -6.0788   -4.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -4.3617   -2.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -0.0572   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    1.2965   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    1.6174    0.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8210    2.9047    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.7219    0.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9603    2.9961   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    2.9170   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    2.7945    0.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8417    3.3636    0.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7761    4.9068    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    3.0691    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731    2.9518   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    1.7066   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    1.5234   -1.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    0.5283   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    0.3757    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    1.3493    1.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1073    1.2723    2.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    0.7326    1.9603 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2027    1.4657    1.8961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1311    2.6835    2.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.6549    2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    0.4374    1.3521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8009   -1.8847    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -3.0552    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328   -3.1579   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -1.6210   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -1.7156   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -3.1805   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -2.4732   -3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -3.8750   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765   -2.3795   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -4.0407   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   -5.5963   -5.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739   -5.6229   -4.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460   -6.8836   -4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -0.1439   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    2.0486   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    1.3382   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    3.2050    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074    2.7650    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.7430    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.8880   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    3.1801   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    3.8756    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    3.8245   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    2.0827   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    3.4194    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    5.3325    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    5.3531    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    5.2362   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    3.4300    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312    3.5589    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    2.0083    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.3663   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -0.6448    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.3438    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.4990    3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    1.2207    3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.2818    2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    0.5306    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  3  2  0
  3  2  1  0
 32 33  1  0
  3  4  1  0
 30 29  1  0
  4  6  1  0
  6 13  1  0
 20 19  1  0
 19 18  1  0
 33 18  1  0
 25 26  1  0
 28 26  1  0
  6  7  1  0
 13 11  1  0
 11  9  1  0
  9  8  2  0
  8  7  1  0
 21 22  1  0
 26 27  2  0
 18 16  1  0
  2  1  2  3
 36 35  1  0
 11 12  2  0
 35 33  1  0
  9 10  1  0
 36 16  1  0
  4  5  1  0
 22 25  1  0
 18 56  1  6
 21 30  1  0
 22 23  1  6
 22 24  1  0
 30 32  1  0
 21 61  1  1
 29 28  2  0
 33 34  1  1
 21 20  1  0
 36 74  1  1
 36  2  1  0
 16 17  1  1
 16 15  1  0
  6 43  1  6
 15 14  1  0
 30 31  1  1
 32 31  1  0
 29 69  1  0
 28 68  1  0
 32 70  1  1
 20 59  1  0
 20 60  1  0
 19 57  1  0
 19 58  1  0
 35 72  1  0
 35 73  1  0
 15 51  1  0
 15 52  1  0
 14 50  1  0
  4 39  1  1
  8 46  1  0
  7 44  1  0
  7 45  1  0
  1 37  1  0
  1 38  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 34 71  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₆

Average Mass

494.6280 Da

Monoisotopic Mass

494.26684 Da

IUPAC Name

(1R,2R,4S,10S,13S,14R,19R)-1-hydroxy-9,9,14-trimethyl-17-[(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-18-methylidene-3,8-dioxapentacyclo[11.7.0.0^{2,4}.0^{4,10}.0^{14,19}]icosa-5,16-dien-7-one

Traditional Name

(1R,2R,4S,10S,13S,14R,19R)-1-hydroxy-9,9,14-trimethyl-17-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-18-methylidene-3,8-dioxapentacyclo[11.7.0.0^{2,4}.0^{4,10}.0^{14,19}]icosa-5,16-dien-7-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])[C@@]3([H])C(=C([H])[H])C(=C([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(O[C@]23[H])C([H])=C([H])C(=O)OC1(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H38O6/c1-16-7-8-21(34-25(16)32)18(3)19-11-13-28(6)20(17(19)2)15-29(33)23(28)10-9-22-27(4,5)35-24(31)12-14-30(22)26(29)36-30/h7,11-12,14,18,20-23,26,33H,2,8-10,13,15H2,1,3-6H3/t18-,20+,21-,22+,23+,26-,28-,29-,30+/m1/s1

InChI Key

GQHIKDRJYUFCEK-JMZFCEMOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura ananosma	Plant	KNApSAcK
Kadsura coccinea	LOTUS Database	35616633
Kadsura longipedunculata	JEOL database	Pu, J.-X., et al, Tetrahedron 62, 6073 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Bisabolane sesquiterpenoid
Sesquiterpenoid
Dihydropyranone
Dicarboxylic acid or derivatives
Pyran
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
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	5.96	ALOGPS
logP	4.38	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.62 m³·mol⁻¹	ChemAxon
Polarizability	54.32 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

9744278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11569508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pu, J.-X., et al. (2006). Pu, J.-X., et al, Tetrahedron 62, 6073 (2006). Tetrahedron.

Showing NP-Card for longipedlactone D (NP0029646)

MOL for NP0029646 (longipedlactone D)

3D MOL for NP0029646 (longipedlactone D)

3D SDF for NP0029646 (longipedlactone D)

3D-SDF for NP0029646 (longipedlactone D)

PDB for NP0029646 (longipedlactone D)

3D PDB for NP0029646 (longipedlactone D)

SMILES for NP0029646 (longipedlactone D)

INCHI for NP0029646 (longipedlactone D)

Structure for NP0029646 (longipedlactone D)

3D Structure for NP0029646 (longipedlactone D)