NP-MRD: Showing NP-Card for sanandajin (NP0041337)

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Record Information

Version

2.0

Created at

2021-06-20 23:16:25 UTC

Updated at

2021-06-30 00:15:47 UTC

NP-MRD ID

NP0041337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sanandajin

Provided By

JEOL Database JEOL Logo

Description

sanandajin is found in Ferula pseudalliacea. sanandajin was first documented in 2012 (Dastan, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101163D          

 96100  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101163D          

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  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 29 86  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])[C@@]3([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])OC3=C([H])C([H])=C4C([H])=C([H])C(=O)OC4=C3[H])[C@@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O5/c1-24(2)31-16-10-28(6)39(7,23-43-30-13-11-29-12-18-38(41)44-36(29)21-30)35(31)17-19-37(40)42-22-27(5)33-15-9-26(4)32-14-8-25(3)20-34(32)33/h9,11-13,18,21,27-28,32-35H,3,8,10,14-17,19-20,22-23H2,1-2,4-7H3/t27-,28-,32+,33+,34-,35-,39-/m0/s1

> <INCHI_KEY>
QTJLADRPIPVHJI-YATGKLOBSA-N

> <FORMULA>
C39H52O5

> <MOLECULAR_WEIGHT>
600.84

> <EXACT_MASS>
600.381474774

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.04087470548963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1S,4aS,8aR)-4-methyl-7-methylidene-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propyl 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoate

> <ALOGPS_LOGP>
7.77

> <JCHEM_LOGP>
8.642303383333333

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.846120008870807

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
178.28649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1S,4aS,8aR)-4-methyl-7-methylidene-2,4a,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]propyl 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    2.4986    3.6730   -6.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    3.2306   -5.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    3.1789   -4.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    1.7871   -4.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.3111   -3.4464 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8816   -0.0249   -2.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -0.2638   -2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -0.9486   -2.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -0.7592   -3.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.7118   -3.6782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1331    0.8605   -4.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1828    0.1325   -5.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    0.4287   -3.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    1.2670   -2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    0.9592   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.0324   -1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    1.9933   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    2.3007    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.3436    1.5177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7208   -0.1019    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -1.1028    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -0.9789    2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -2.4958    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.3094    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    0.1271    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    1.5624    1.6439 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9325    1.9192    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    1.7722    2.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8160    3.2604    2.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.9272    3.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    1.1569    4.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    0.3932    5.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    0.5599    6.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -0.1574    7.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -1.0499    7.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869   -1.8220    9.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -2.6610    9.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -2.8398    8.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -3.6177    9.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -2.0918    7.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -1.2035    7.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -0.4943    6.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    1.3066   -4.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2432    2.7243   -4.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    4.0251   -7.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    3.6965   -7.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    3.4511   -5.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    3.9177   -4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    1.0704   -5.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    1.8355   -3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    2.0462   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.3755   -2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.5728   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404   -1.1719   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -1.8975   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.1371   -2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -1.3992   -4.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    1.2711   -2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    1.9303   -4.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    0.3842   -6.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    0.4188   -6.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.9546   -5.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    0.5642   -4.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -0.6235   -3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    2.9102   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2966    3.3178    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    2.3369   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9739   -0.0556    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -1.0488    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -1.7951    2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -3.1311    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -2.5043   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -2.9534    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -1.3505    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.2609   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    0.0540    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -0.5770    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    2.2321    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    2.9520    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    1.8231    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.2572    3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    3.5167    3.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    3.9324    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    3.4885    3.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -0.1399    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    1.2297    4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2719   -1.7062    9.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7011    0.6476   -5.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4165    2.7266   -5.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 40  1  0
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 11 12  1  0
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  8  9  1  0
  5 43  1  0
 33 34  1  0
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 32 42  1  0
 19 28  1  0
 30 31  1  0
 20 24  1  0
  5  4  1  0
 43 44  1  0
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  2  3  1  0
  3  4  1  0
 38 39  2  0
 28 29  1  0
 32 31  1  0
  6  7  1  0
 24 25  1  0
  2  1  2  3
 20 21  2  3
  5 51  1  1
 25 26  1  0
 11 59  1  6
 21 22  1  0
 43 94  1  6
 26 28  1  0
 19 69  1  1
 24 76  1  0
 24 77  1  0
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 25 79  1  0
 26 80  1  6
 30 87  1  0
 30 88  1  0
 27 81  1  0
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 27 83  1  0
 36 91  1  0
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 33 89  1  0
 34 90  1  0
 42 93  1  0
 22 70  1  0
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 23 75  1  0
 18 67  1  0
 18 68  1  0
 17 65  1  0
 17 66  1  0
 13 63  1  0
 13 64  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 10 58  1  1
  8 55  1  0
  9 56  1  0
  9 57  1  0
 44 95  1  0
 44 96  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
 29 84  1  0
 29 85  1  0
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  7 52  1  0
  7 53  1  0
  7 54  1  0
  1 45  1  0
  1 46  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       2.499   3.673  -6.919  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.494   3.231  -5.652  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.741   3.179  -4.814  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.945   1.787  -4.213  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.693   1.311  -3.446  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.882  -0.025  -2.739  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.175  -0.264  -2.009  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.905  -0.949  -2.711  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.548  -0.759  -3.321  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.230   0.712  -3.678  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.133   0.861  -4.424  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.183   0.133  -5.770  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.332   0.429  -3.555  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.389   1.267  -2.391  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.389   0.959  -1.520  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.177   0.032  -1.660  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.488   1.993  -0.423  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.182   2.301   0.323  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.900   1.344   1.518  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.721  -0.102   1.034  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.612  -1.103   1.254  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.883  -0.979   2.062  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.451  -2.496   0.687  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.414  -0.309   0.289  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.797   0.127   1.109  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.665   1.562   1.644  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.933   1.919   2.433  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.677   1.772   2.428  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.816   3.260   2.837  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.701   0.927   3.746  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.929   1.157   4.449  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.168   0.393   5.557  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.441   0.560   6.114  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.830  -0.157   7.251  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.939  -1.050   7.844  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.287  -1.822   9.025  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.389  -2.661   9.550  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.043  -2.840   8.977  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.245  -3.618   9.487  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.735  -2.092   7.849  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.673  -1.204   7.283  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.273  -0.494   6.150  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.464   1.307  -4.414  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.243   2.724  -4.975  0.00  0.00           C+0
HETATM   45  H   UNK     0       3.410   4.025  -7.394  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.593   3.696  -7.517  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.628   3.451  -5.399  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.655   3.918  -4.007  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.193   1.070  -5.007  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.814   1.835  -3.546  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.498   2.046  -2.651  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.003  -0.376  -2.715  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.391   0.573  -1.336  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.140  -1.172  -1.397  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.067  -1.898  -2.204  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.196  -1.137  -2.612  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.496  -1.399  -4.208  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.134   1.271  -2.736  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.281   1.930  -4.617  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.107   0.384  -6.303  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.348   0.419  -6.416  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.166  -0.955  -5.646  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.262   0.564  -4.123  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.254  -0.624  -3.261  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.853   2.910  -0.904  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.267   1.681   0.281  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.297   3.318   0.714  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.335   2.337  -0.369  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.789   1.431   2.146  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.974  -0.056   2.633  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.754  -1.049   1.402  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.939  -1.795   2.792  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.907  -3.131   1.392  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.940  -2.504  -0.280  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.430  -2.953   0.503  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.248  -1.351   0.001  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.443   0.261  -0.643  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.692   0.054   0.477  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.953  -0.577   1.935  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.653   2.232   0.773  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.909   2.952   2.791  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.816   1.823   1.792  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.082   1.257   3.291  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.138   3.517   3.658  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.581   3.932   2.005  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.832   3.489   3.177  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.601  -0.140   3.521  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.128   1.230   4.397  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.140   1.255   5.653  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.826  -0.008   7.658  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.272  -1.706   9.463  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.608  -3.255  10.429  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.273  -0.654   5.764  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.701   0.648  -5.264  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.968   3.412  -4.166  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.417   2.727  -5.693  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2   44    3    1                                                  
CONECT    3    2    4   47   48                                             
CONECT    4    5    3   49   50                                             
CONECT    5    6   43    4   51                                             
CONECT    6    5    8    7                                                  
CONECT    7    6   52   53   54                                             
CONECT    8    6    9   55                                                  
CONECT    9   10    8   56   57                                             
CONECT   10   11   43    9   58                                             
CONECT   11   13   12   10   59                                             
CONECT   12   11   60   61   62                                             
CONECT   13   14   11   63   64                                             
CONECT   14   15   13                                                       
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18   15   65   66                                             
CONECT   18   19   17   67   68                                             
CONECT   19   18   20   28   69                                             
CONECT   20   19   24   21                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21   70   71   72                                             
CONECT   23   21   73   74   75                                             
CONECT   24   20   25   76   77                                             
CONECT   25   24   26   78   79                                             
CONECT   26   27   25   28   80                                             
CONECT   27   26   81   82   83                                             
CONECT   28   30   19   29   26                                             
CONECT   29   28   84   85   86                                             
CONECT   30   28   31   87   88                                             
CONECT   31   30   32                                                       
CONECT   32   33   42   31                                                  
CONECT   33   32   34   89                                                  
CONECT   34   33   35   90                                                  
CONECT   35   36   41   34                                                  
CONECT   36   35   37   91                                                  
CONECT   37   36   38   92                                                  
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   41   38                                                       
CONECT   41   40   35   42                                                  
CONECT   42   41   32   93                                                  
CONECT   43   10    5   44   94                                             
CONECT   44   43    2   95   96                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  200    0
END

RDKit          3D

96100  0  0  0  0  0  0  0  0999 V2000
    2.4986    3.6730   -6.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    3.2306   -5.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    3.1789   -4.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    1.7871   -4.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.3111   -3.4464 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8816   -0.0249   -2.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -0.2638   -2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -0.9486   -2.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -0.7592   -3.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.7118   -3.6782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1331    0.8605   -4.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1828    0.1325   -5.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    0.4287   -3.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    1.2670   -2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    0.9592   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.0324   -1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    1.9933   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    2.3007    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.3436    1.5177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7208   -0.1019    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -1.1028    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -0.9789    2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -2.4958    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.3094    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    0.1271    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    1.5624    1.6439 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9325    1.9192    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    1.7722    2.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8160    3.2604    2.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.9272    3.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    1.1569    4.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    0.3932    5.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    0.5599    6.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -0.1574    7.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -1.0499    7.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869   -1.8220    9.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -2.6610    9.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -2.8398    8.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -3.6177    9.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -2.0918    7.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -1.2035    7.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -0.4943    6.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    1.3066   -4.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2432    2.7243   -4.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    4.0251   -7.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    3.6965   -7.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    3.4511   -5.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    3.9177   -4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    1.0704   -5.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    1.8355   -3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    2.0462   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.3755   -2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.5728   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404   -1.1719   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -1.8975   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.1371   -2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -1.3992   -4.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    1.2711   -2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    1.9303   -4.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    0.3842   -6.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    0.4188   -6.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.9546   -5.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    0.5642   -4.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -0.6235   -3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    2.9102   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    1.6812    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    3.3178    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    2.3369   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    1.4305    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -0.0556    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -1.0488    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -1.7951    2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -3.1311    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -2.5043   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -2.9534    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -1.3505    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.2609   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    0.0540    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -0.5770    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    2.2321    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    2.9520    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    1.8231    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.2572    3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    3.5167    3.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    3.9324    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    3.4885    3.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -0.1399    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    1.2297    4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    1.2553    5.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -0.0076    7.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -1.7062    9.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -3.2548   10.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -0.6535    5.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.6476   -5.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    3.4122   -4.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    2.7266   -5.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  0
 41 40  1  0
 19 18  1  0
 35 36  1  0
 18 17  1  0
 36 37  2  0
 17 15  1  0
 37 38  1  0
 15 14  1  0
 38 40  1  0
 15 16  2  0
 14 13  1  0
 28 30  1  1
 13 11  1  0
 35 41  1  0
 11 12  1  0
 41 42  2  0
 11 10  1  0
 10 43  1  0
 19 20  1  0
 32 33  2  0
 26 27  1  0
 10  9  1  0
  5  6  1  0
  6  8  2  0
  8  9  1  0
  5 43  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₂O₅

Average Mass

600.8400 Da

Monoisotopic Mass

600.38147 Da

IUPAC Name

(2R)-2-[(1S,4aS,8aR)-4-methyl-7-methylidene-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propyl 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoate

Traditional Name

(2R)-2-[(1S,4aS,8aR)-4-methyl-7-methylidene-2,4a,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]propyl 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C([H])([H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])[C@@]3([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])OC3=C([H])C([H])=C4C([H])=C([H])C(=O)OC4=C3[H])[C@@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H52O5/c1-24(2)31-16-10-28(6)39(7,23-43-30-13-11-29-12-18-38(41)44-36(29)21-30)35(31)17-19-37(40)42-22-27(5)33-15-9-26(4)32-14-8-25(3)20-34(32)33/h9,11-13,18,21,27-28,32-35H,3,8,10,14-17,19-20,22-23H2,1-2,4-7H3/t27-,28-,32+,33+,34-,35-,39-/m0/s1

InChI Key

QTJLADRPIPVHJI-YATGKLOBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Ferula pseudalliacea	JEOL database	Dastan, D., et al, Phytochem. 78, 170 (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	7.77	ALOGPS
logP	8.64	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178.29 m³·mol⁻¹	ChemAxon
Polarizability	70.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Dastan, D., et al. (2012). Dastan, D., et al, Phytochem. 78, 170 (2012). Phytochem..

Showing NP-Card for sanandajin (NP0041337)

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3D Structure for NP0041337 (sanandajin)