NP-MRD: Showing NP-Card for antcamphin C (NP0043071)

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Record Information

Version

1.0

Created at

2021-06-21 00:34:31 UTC

Updated at

2021-06-30 00:18:32 UTC

NP-MRD ID

NP0043071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

antcamphin C

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3104997 belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. antcamphin C is found in Antrodia camphorata. It was first documented in 2014 (Huang, Y., et al.). Based on a literature review very few articles have been published on CHEMBL3104997.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102343D          

 74 77  0  0  0  0            999 V2000
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   -1.4075   -6.9775    2.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0083   -6.4462    3.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -5.4878    1.4734 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 14 13  1  0
  5  6  1  0
  9 10  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 25 64  1  0
 25 65  1  0
 28 66  1  6
 24 62  1  0
 24 63  1  0
 29 67  1  0
 29 68  1  0
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 23 59  1  0
 23 60  1  0
 23 61  1  0
 13 51  1  0
 13 52  1  0
 12 49  1  0
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 19 54  1  0
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  9 44  1  6
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 10 45  1  0
 10 46  1  0
 10 47  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
M  END


  Mrv1652306212102343D          

 74 77  0  0  0  0            999 V2000
   -2.6767   -6.8440    2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -6.9775    2.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -7.9078    4.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -8.4148    4.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -6.3540    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -6.4462    3.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -5.4878    1.4734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3688   -4.0132    1.7447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0180   -3.0602    0.5690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8954   -3.3777   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -1.5748    1.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7806   -1.2375    2.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1905    0.2326    2.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2645    0.7663    0.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5515    2.0812    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    2.3625   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    1.2594   -1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    1.4125   -2.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -0.0636   -0.9546 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1495   -0.4282    0.0071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4542   -0.7092   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    3.7305   -1.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3247    3.5282   -2.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    4.2659   -2.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9374    5.6545   -2.9060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3762    6.6435   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    7.7592   -1.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    6.2171   -1.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2649    7.2809   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    4.8199   -0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7882    4.3198    0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3728    3.0697    1.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6233   -6.0822    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -6.5579    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -7.7967    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -8.1398    4.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -7.2243    3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -6.6494    4.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -5.4969    3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -5.8825    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -5.5750    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -3.7051    2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -3.9137    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -3.2471    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -3.1005   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -4.4391   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -2.8537   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -1.4402    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -1.8669    2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -1.3945    3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.3019    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.7742    3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.9202    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -0.8233   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    0.0283   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -1.0388   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -1.4965   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.1707   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    3.0964   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    4.4577   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    2.8449   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    4.2875   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    3.6131   -3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    5.6408   -3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    6.0051   -3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    6.1786   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    7.0910    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    8.2771   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    7.3191    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    4.9394    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    5.0689    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    4.1136   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    3.3695    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    2.5964    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 17  1  0  0  0  0
 22 30  1  0  0  0  0
 22 16  1  0  0  0  0
 11  9  1  0  0  0  0
  9  8  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 15  1  0  0  0  0
  8  7  1  0  0  0  0
 25 26  1  0  0  0  0
 20 21  1  6  0  0  0
 25 24  1  0  0  0  0
 30 70  1  1  0  0  0
 26 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 14 53  1  1  0  0  0
 22 24  1  0  0  0  0
 17 18  2  0  0  0  0
 28 29  1  0  0  0  0
 11 48  1  1  0  0  0
 22 23  1  6  0  0  0
  7  5  1  0  0  0  0
 20 14  1  0  0  0  0
  5  2  2  0  0  0  0
  2  3  1  0  0  0  0
 16 15  2  0  0  0  0
  3  4  2  0  0  0  0
 16 17  1  0  0  0  0
  3 36  1  0  0  0  0
 15 14  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
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 10 45  1  0  0  0  0
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 21 56  1  0  0  0  0
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 21 58  1  0  0  0  0
  1 33  1  0  0  0  0
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  1 35  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C(=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O3/c1-17(19(3)16-30)7-8-18(2)22-11-12-24-21-9-10-23-20(4)25(31)13-14-28(23,5)27(21)26(32)15-29(22,24)6/h16,18,20,22-24H,7-15H2,1-6H3/b19-17+/t18-,20+,22-,23+,24+,28+,29-/m1/s1

> <INCHI_KEY>
STFSHYVJFWAGBH-MLZUSFEJSA-N

> <FORMULA>
C29H42O3

> <MOLECULAR_WEIGHT>
438.652

> <EXACT_MASS>
438.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.23785757380344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-2,3-dimethyl-6-[(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enal

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
6.023293061666669

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.833615589821914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9418899229068587

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
130.5133

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-2,3-dimethyl-6-[(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
   -2.6767   -6.8440    2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -6.9775    2.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -7.9078    4.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -8.4148    4.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -6.3540    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -6.4462    3.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -5.4878    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -4.0132    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -3.0602    0.5690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8954   -3.3777   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7106    0.9202    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -0.8233   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    0.0283   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -1.0388   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8153    0.1707   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    3.0964   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    4.4577   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    2.8449   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    4.2875   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    3.6131   -3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    5.6408   -3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    6.0051   -3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3060    8.2771   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6734    4.1136   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    3.3695    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    2.5964    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 20  1  0
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 22 24  1  0
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 22 23  1  6
  7  5  1  0
 20 14  1  0
  5  2  2  0
  2  3  1  0
 16 15  2  0
  3  4  2  0
 16 17  1  0
  3 36  1  0
 15 14  1  0
  2  1  1  0
 14 13  1  0
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  9 10  1  0
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  1 33  1  0
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  1 35  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.677  -6.844   2.179  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.408  -6.978   2.979  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.551  -7.908   4.144  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.622  -8.415   4.459  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.234  -6.354   2.710  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.008  -6.446   3.566  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.034  -5.488   1.473  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.369  -4.013   1.745  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.018  -3.060   0.569  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.895  -3.378  -0.646  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.157  -1.575   1.020  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.781  -1.238   2.216  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.190   0.233   2.071  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.265   0.766   0.982  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.552   2.081   0.296  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.040   2.362  -0.929  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.708   1.259  -1.657  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.102   1.413  -2.813  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.981  -0.064  -0.955  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.150  -0.428   0.007  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.454  -0.709  -0.782  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.229   3.731  -1.627  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.325   3.528  -2.702  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.076   4.266  -2.289  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.937   5.654  -2.906  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.376   6.644  -1.917  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.880   7.759  -1.792  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.887   6.217  -1.174  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.265   7.281  -0.138  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.633   4.820  -0.555  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.788   4.320   0.316  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.373   3.070   1.086  0.00  0.00           C+0
HETATM   33  H   UNK     0      -2.623  -6.082   1.398  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.510  -6.558   2.830  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.923  -7.797   1.699  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.638  -8.140   4.710  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.674  -7.224   3.180  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.793  -6.649   4.618  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.555  -5.497   3.557  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.627  -5.883   0.643  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.008  -5.575   1.140  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.178  -3.705   2.643  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.435  -3.914   1.986  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.027  -3.247   0.290  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.939  -3.100  -0.465  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.870  -4.439  -0.906  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.545  -2.854  -1.537  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.191  -1.440   1.373  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.678  -1.867   2.228  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.254  -1.395   3.165  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.246   0.302   1.783  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.071   0.774   3.015  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.711   0.920   1.476  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.099  -0.823  -1.732  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.942   0.028  -0.436  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.271  -1.039  -0.132  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.301  -1.496  -1.527  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.815   0.171  -1.323  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.238   3.096  -2.277  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.609   4.458  -3.201  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.987   2.845  -3.490  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.878   4.287  -1.538  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.425   3.613  -3.093  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.287   5.641  -3.786  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.923   6.005  -3.232  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.699   6.179  -1.907  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.254   7.091   0.289  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.306   8.277  -0.593  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.535   7.319   0.678  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.231   4.939   0.121  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.093   5.069   1.053  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.673   4.114  -0.297  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.790   3.369   1.966  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.289   2.596   1.455  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    5    3    1                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3                                                            
CONECT    5    7    2    6                                                  
CONECT    6    5   37   38   39                                             
CONECT    7    8    5   40   41                                             
CONECT    8    9    7   42   43                                             
CONECT    9   11    8   10   44                                             
CONECT   10    9   45   46   47                                             
CONECT   11   12   20    9   48                                             
CONECT   12   13   11   49   50                                             
CONECT   13   12   14   51   52                                             
CONECT   14   53   20   15   13                                             
CONECT   15   32   16   14                                                  
CONECT   16   22   15   17                                                  
CONECT   17   19   18   16                                                  
CONECT   18   17                                                            
CONECT   19   20   17   54   55                                             
CONECT   20   11   19   21   14                                             
CONECT   21   20   56   57   58                                             
CONECT   22   30   16   24   23                                             
CONECT   23   22   59   60   61                                             
CONECT   24   25   22   62   63                                             
CONECT   25   26   24   64   65                                             
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   30   29   66                                             
CONECT   29   28   67   68   69                                             
CONECT   30   22   31   70   28                                             
CONECT   31   30   32   71   72                                             
CONECT   32   31   15   73   74                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
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   -1.4075   -6.9775    2.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6224   -8.4148    4.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -6.3540    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -6.4462    3.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -5.4878    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -4.0132    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -3.0602    0.5690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8954   -3.3777   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -1.5748    1.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2645    0.7663    0.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6330    4.8199   -0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7882    4.3198    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    3.0697    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -6.0822    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6268   -5.8825    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1912   -1.4402    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0986   -0.8233   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    0.0283   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -1.0388   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -1.4965   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.1707   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    3.0964   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    4.4577   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    2.8449   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    4.2875   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    3.6131   -3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    5.6408   -3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    6.0051   -3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    6.1786   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    7.0910    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    8.2771   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    7.3191    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    4.9394    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    5.0689    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    4.1136   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    3.3695    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    2.5964    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 20  1  0
 19 20  1  0
 19 17  1  0
 22 30  1  0
 22 16  1  0
 11  9  1  0
  9  8  1  0
 30 31  1  0
 31 32  1  0
 32 15  1  0
  8  7  1  0
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 11 48  1  1
 22 23  1  6
  7  5  1  0
 20 14  1  0
  5  2  2  0
  2  3  1  0
 16 15  2  0
  3  4  2  0
 16 17  1  0
  3 36  1  0
 15 14  1  0
  2  1  1  0
 14 13  1  0
  5  6  1  0
  9 10  1  0
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 32 73  1  0
 32 74  1  0
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 28 66  1  6
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 13 52  1  0
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 19 54  1  0
 19 55  1  0
  9 44  1  6
  8 42  1  0
  8 43  1  0
  7 40  1  0
  7 41  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₃

Average Mass

438.6520 Da

Monoisotopic Mass

438.31340 Da

IUPAC Name

(2E,6R)-2,3-dimethyl-6-[(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enal

Traditional Name

(2E,6R)-2,3-dimethyl-6-[(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enal

CAS Registry Number

Not Available

SMILES

[H]C(=O)C(=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C29H42O3/c1-17(19(3)16-30)7-8-18(2)22-11-12-24-21-9-10-23-20(4)25(31)13-14-28(23,5)27(21)26(32)15-29(22,24)6/h16,18,20,22-24H,7-15H2,1-6H3/b19-17+/t18-,20+,22-,23+,24+,28+,29-/m1/s1

InChI Key

STFSHYVJFWAGBH-MLZUSFEJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Taiwanofungus camphoratus	JEOL database	Huang, Y., et al, J. Nat. Prod. 77, 118 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

27-oxosteroid
Ergosterol-skeleton
26-oxosteroid
Bile acid, alcohol, or derivatives
3-oxosteroid
3-oxo-5-alpha-steroid
Oxosteroid
11-oxosteroid
Cyclohexenone
Alpha,beta-unsaturated aldehyde
Enal
Cyclic ketone
Ketone
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.1	ALOGPS
logP	6.02	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.83	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.51 m³·mol⁻¹	ChemAxon
Polarizability	53.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31128919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76324775

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang, Y., et al. (2014). Huang, Y., et al, J. Nat. Prod. 77, 118 (2014). J. Nat. Prod..

Showing NP-Card for antcamphin C (NP0043071)

MOL for NP0043071 (antcamphin C)

3D MOL for NP0043071 (antcamphin C)

3D SDF for NP0043071 (antcamphin C)

3D-SDF for NP0043071 (antcamphin C)

PDB for NP0043071 (antcamphin C)

3D PDB for NP0043071 (antcamphin C)

SMILES for NP0043071 (antcamphin C)

INCHI for NP0043071 (antcamphin C)

Structure for NP0043071 (antcamphin C)

3D Structure for NP0043071 (antcamphin C)