NP-MRD: Showing NP-Card for diincarvilone C (NP0036736)

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Record Information

Version

2.0

Created at

2021-06-20 19:49:54 UTC

Updated at

2021-06-30 00:08:32 UTC

NP-MRD ID

NP0036736

Secondary Accession Numbers

None

Natural Product Identification

Common Name

diincarvilone C

Provided By

JEOL Database JEOL Logo

Description

diincarvilone C is found in Incarvillea arguta. diincarvilone C was first documented in 2012 (Yan, Y. -M., et al.). Based on a literature review very few articles have been published on Diincarvilone C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121493D          

 74 78  0  0  0  0            999 V2000
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   -4.7905   -3.8398   -0.4396 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0
 21 22  2  0
 29 31  1  0
 12 13  1  0
 17 18  1  0
 16 52  1  1
 26 59  1  0
 26 60  1  0
 25 57  1  0
 25 58  1  0
 24 56  1  0
 27 61  1  6
 31 68  1  0
 31 69  1  0
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 15 51  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 32 70  1  0
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  9 44  1  0
  2 38  1  6
  3 39  1  0
  3 40  1  0
  4 41  1  0
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 28 62  1  0
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 30 66  1  0
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 12 45  1  0
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 34 72  1  0
 34 73  1  0
 34 74  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 13 47  1  0
M  END


  Mrv1652306202121493D          

 74 78  0  0  0  0            999 V2000
   -4.8939   -4.2345    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905   -3.8398   -0.4396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1406   -4.0947   -1.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0549   -3.8593   -2.6415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2192   -2.6772   -3.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281   -2.0128   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -0.8574   -2.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -0.2990   -3.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -0.3795   -1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -1.0147   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.5300    0.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0319   -1.7181    0.6357 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2289   -2.7948   -0.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    0.1510    1.3993 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0419    2.4946    0.5452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8096    3.6873   -0.0696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5516    3.2711   -1.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    1.8485   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    0.5129   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.0014   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -1.1606   -2.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    0.9315   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    0.5735   -3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.3990   -4.1294 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1120    2.5685   -3.2911 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9731    3.2425   -2.5057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5062    4.4967   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    2.2205   -1.5536 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1177    1.8884   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    2.8242   -1.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7796   -2.2816   -0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2809   -2.3713   -0.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0932   -1.3452    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -4.0881    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528   -5.2954    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -3.6656    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -4.5306   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163   -3.4483   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717   -5.1255   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278   -4.7461   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0670   -3.7348   -3.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0356    4.0450   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -0.3619   -3.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5985    3.2935   -3.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    2.2146   -2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    3.5911   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    4.2622   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    5.2064   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2683    2.7700    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    1.1223    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    1.5095   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    3.2531   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    3.6518   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -3.1377   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -2.3714    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071   -0.3112   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394   -1.4874    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676   -1.4212   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  0  0  0  0
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 19 20  2  0  0  0  0
 10  9  2  0  0  0  0
 32 33  1  0  0  0  0
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  6 33  1  0  0  0  0
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 29 27  1  0  0  0  0
 29 23  1  0  0  0  0
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 33  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
 19 16  1  0  0  0  0
  7  8  2  0  0  0  0
 20 11  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  1  0  0  0
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 15 16  1  0  0  0  0
 33 34  1  1  0  0  0
 25 24  1  0  0  0  0
  2  1  1  0  0  0  0
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  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 13 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036736

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])C2=C(C(=O)C3=C([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])C2([H])[H])[C@@](C2=C([H])C(=O)C3=C([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])C2([H])[H])(C([H])([H])O[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O4/c1-18-7-5-9-23-25(33)13-21(14-28(18,23)3)30(17-32)12-11-20(16-31)22-15-29(4)19(2)8-6-10-24(29)27(34)26(22)30/h9-10,13,18-20,31-32H,5-8,11-12,14-17H2,1-4H3/t18-,19-,20+,28+,29+,30+/m0/s1

> <INCHI_KEY>
NEXXXJDVSHXFRB-UZZCJSCUSA-N

> <FORMULA>
C30H40O4

> <MOLECULAR_WEIGHT>
464.646

> <EXACT_MASS>
464.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.67763894435478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,10aR)-1-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,4,6,7,8,8a-hexahydronaphthalen-2-yl]-1,4-bis(hydroxymethyl)-5,10a-dimethyl-1,2,3,4,5,6,7,9,10,10a-decahydroanthracen-9-one

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.547187443333334

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.921391669287424

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.993024222500956

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5208828704866564

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
138.0418

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,10aR)-1-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-1,4-bis(hydroxymethyl)-5,10a-dimethyl-3,4,5,6,7,10-hexahydro-2H-anthracen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
   -4.8939   -4.2345    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905   -3.8398   -0.4396 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2192   -2.6772   -3.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6432   -0.8574   -2.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9170    1.3685    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537    2.8863    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    4.4903   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    4.1032    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    4.0450   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1654    1.7804   -5.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.7620   -4.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    3.2935   -3.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    2.2146   -2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    3.5911   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    4.2622   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    5.2064   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    5.0122   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    2.7700    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    1.1223    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    1.5095   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2394   -3.1377   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9394   -1.4874    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676   -1.4212   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.894  -4.234   1.038  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.790  -3.840  -0.440  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.141  -4.095  -1.135  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.055  -3.859  -2.642  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.219  -2.677  -3.018  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.428  -2.013  -2.157  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.643  -0.857  -2.684  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.910  -0.299  -3.744  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.509  -0.380  -1.857  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.070  -1.015  -0.750  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.859  -0.530   0.102  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.032  -1.718   0.636  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.229  -2.795  -0.274  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.406   0.151   1.399  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.055   1.498   1.127  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.042   2.495   0.545  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.810   3.687  -0.070  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.552   3.271  -1.209  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.038   1.849  -0.414  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.017   0.513  -0.643  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.935  -0.001  -1.720  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.853  -1.161  -2.118  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.957   0.932  -2.288  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.562   0.574  -3.436  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.600   1.399  -4.129  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.112   2.568  -3.291  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.973   3.243  -2.506  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.506   4.497  -1.804  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.248   2.220  -1.554  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.118   1.888  -0.315  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.899   2.824  -1.100  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.780  -2.282  -0.294  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.281  -2.371  -0.689  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.093  -1.345   0.141  0.00  0.00           C+0
HETATM   35  H   UNK     0      -3.946  -4.088   1.563  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.153  -5.295   1.130  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.670  -3.666   1.559  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.065  -4.531  -0.896  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.916  -3.448  -0.706  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.472  -5.125  -0.957  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.628  -4.746  -3.125  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.067  -3.735  -3.043  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.264  -2.371  -4.063  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.056   0.528  -2.240  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.421  -2.164   1.529  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.020  -1.353   0.943  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.482  -2.401  -1.139  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.135  -0.495   1.904  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.588   0.299   2.120  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.458   1.902   2.064  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.917   1.369   0.463  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.454   2.886   1.387  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.130   4.490  -0.373  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.510   4.103   0.663  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.036   4.045  -1.546  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.296  -0.362  -3.928  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.165   1.780  -5.061  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.447   0.762  -4.411  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.598   3.293  -3.955  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.890   2.215  -2.604  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.240   3.591  -3.249  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.324   4.262  -1.115  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.898   5.206  -2.541  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.720   5.012  -1.246  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.268   2.770   0.317  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.661   1.122   0.322  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.104   1.510  -0.602  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.364   3.253  -1.958  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.106   3.652  -0.410  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.239  -3.138  -0.718  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.703  -2.371   0.794  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.807  -0.311  -0.081  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.939  -1.487   1.216  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.168  -1.421  -0.056  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2   33    3    1   38                                             
CONECT    3    2    4   39   40                                             
CONECT    4    3    5   41   42                                             
CONECT    5    6    4   43                                                  
CONECT    6    7   33    5                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7   44                                                  
CONECT   10   11   32    9                                                  
CONECT   11   10   20   14   12                                             
CONECT   12   11   13   45   46                                             
CONECT   13   12   47                                                       
CONECT   14   11   15   48   49                                             
CONECT   15   14   16   50   51                                             
CONECT   16   19   15   17   52                                             
CONECT   17   16   18   53   54                                             
CONECT   18   17   55                                                       
CONECT   19   31   20   16                                                  
CONECT   20   21   19   11                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25   56                                                  
CONECT   25   26   24   57   58                                             
CONECT   26   25   27   59   60                                             
CONECT   27   29   26   28   61                                             
CONECT   28   27   62   63   64                                             
CONECT   29   27   23   30   31                                             
CONECT   30   29   65   66   67                                             
CONECT   31   19   29   68   69                                             
CONECT   32   10   33   70   71                                             
CONECT   33   32    6    2   34                                             
CONECT   34   33   72   73   74                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    9                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
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    3.5062    4.4967   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4578    1.9019    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    1.3685    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537    2.8863    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    4.4903   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    4.1032    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    4.0450   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -0.3619   -3.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.7804   -5.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.7620   -4.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    3.2935   -3.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    2.2146   -2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    3.5911   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    4.2622   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    5.2064   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    5.0122   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    2.7700    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    1.1223    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    1.5095   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    3.2531   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    3.6518   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -3.1377   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -2.3714    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071   -0.3112   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394   -1.4874    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676   -1.4212   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 36  1  0
  1 37  1  0
 13 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₄

Average Mass

464.6460 Da

Monoisotopic Mass

464.29266 Da

IUPAC Name

(1R,4S,5S,10aR)-1-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,4,6,7,8,8a-hexahydronaphthalen-2-yl]-1,4-bis(hydroxymethyl)-5,10a-dimethyl-1,2,3,4,5,6,7,9,10,10a-decahydroanthracen-9-one

Traditional Name

(1R,4S,5S,10aR)-1-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-1,4-bis(hydroxymethyl)-5,10a-dimethyl-3,4,5,6,7,10-hexahydro-2H-anthracen-9-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])C2=C(C(=O)C3=C([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])C2([H])[H])[C@@](C2=C([H])C(=O)C3=C([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])C2([H])[H])(C([H])([H])O[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C30H40O4/c1-18-7-5-9-23-25(33)13-21(14-28(18,23)3)30(17-32)12-11-20(16-31)22-15-29(4)19(2)8-6-10-24(29)27(34)26(22)30/h9-10,13,18-20,31-32H,5-8,11-12,14-17H2,1-4H3/t18-,19-,20+,28+,29+,30+/m0/s1

InChI Key

NEXXXJDVSHXFRB-UZZCJSCUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Incarvillea arguta	JEOL database	Yan, Y. -M., et al, J. Nat. Prod. 75, 1025 (2012)

Chemical Taxonomy

Classification

Not classified

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	5.15	ALOGPS
logP	4.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.99	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	138.04 m³·mol⁻¹	ChemAxon
Polarizability	53.68 Å³	ChemAxon
Number of Rings	5	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

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

60155323

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yan, Y. -M., et al. (2012). Yan, Y. -M., et al, J. Nat. Prod. 75, 1025 (2012). J. Nat. Prod..

Showing NP-Card for diincarvilone C (NP0036736)

MOL for NP0036736 (diincarvilone C)

3D MOL for NP0036736 (diincarvilone C)

3D SDF for NP0036736 (diincarvilone C)

3D-SDF for NP0036736 (diincarvilone C)

PDB for NP0036736 (diincarvilone C)

3D PDB for NP0036736 (diincarvilone C)

SMILES for NP0036736 (diincarvilone C)

INCHI for NP0036736 (diincarvilone C)

Structure for NP0036736 (diincarvilone C)

3D Structure for NP0036736 (diincarvilone C)