NP-MRD: Showing NP-Card for hirsein A (NP0034403)

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Record Information

Version

2.0

Created at

2021-06-20 18:08:35 UTC

Updated at

2021-06-30 00:04:46 UTC

NP-MRD ID

NP0034403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hirsein A

Provided By

JEOL Database JEOL Logo

Description

hirsein A is found in Thymelaea hirsuta. hirsein A was first documented in 2009 (Miyamae, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202120083D          

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M  END
> <DATABASE_ID>
NP0034403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]1(O4)[C@]1([H])C([H])=C(C(=O)[C@@]1(O[H])[C@]2([H])O[H])C([H])([H])[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O10/c1-6-7-8-9-13-18-34-45-31-27-30-33(20-38,44-30)32(41)35(42)25(19-22(4)28(35)40)37(27,47-34)23(5)29(36(31,46-34)21(2)3)43-26(39)17-16-24-14-11-10-12-15-24/h10-19,23,25,27,29-32,38,41-42H,2,6-9,20H2,1,3-5H3/b17-16+,18-13+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
SBKXRMYYKDQAMZ-RSBOWRMGSA-N

> <FORMULA>
C37H44O10

> <MOLECULAR_WEIGHT>
648.749

> <EXACT_MASS>
648.293447617

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.60819300552555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-14-[(1E)-hept-1-en-1-yl]-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
5.507641434999999

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.327888241785807

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.64635041010076

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1497130859374964

> <JCHEM_POLAR_SURFACE_AREA>
144.28

> <JCHEM_REFRACTIVITY>
172.0159

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-14-[(1E)-hept-1-en-1-yl]-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 97  0  0  0  0  0  0  0  0999 V2000
    0.2239   -0.9214   -3.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -1.0274   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -2.0406   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -0.2057   -0.9009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9067   -1.1607   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -0.7866    1.1137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1338   -1.9517    2.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -3.2100    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -4.3378    2.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623   -5.4873    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -5.0912    2.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -6.2849    2.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -5.8958    2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -0.3010    1.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    0.5883    0.2690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1645    1.8670    0.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5323    2.4660    1.9053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2539    2.4193    3.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    3.7481    2.6236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0388    4.4934    3.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    3.6029    4.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    4.5422    2.3270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8467    5.8662    1.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    3.9693    1.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6440    4.2505   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    4.6542    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    5.8657    1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225    3.6838    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0449    4.0722    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    2.4787    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    2.4962    1.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6796    1.4689    0.6753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8514    0.2157    1.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    1.2768   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3905    0.4000   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    0.7113   -1.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2069    1.8145   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    2.4319   -3.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    2.0996   -3.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    3.6027   -3.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    4.0317   -3.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    5.2179   -3.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    6.0275   -2.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    7.1505   -2.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    7.4688   -4.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    6.6625   -5.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    5.5393   -4.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -1.5421   -3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.2355   -3.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -2.7701   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -2.6039   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -1.5488   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.7170    3.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -3.4509    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -4.7203    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -3.9835    3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -5.8621    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -6.3151    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -4.2919    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -4.6965    3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -6.6849    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -7.0869    3.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -5.5202    3.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -5.1176    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -6.7635    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.8016    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    2.6192   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    2.2671    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    5.0426    4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    5.2051    2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    2.8637    4.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    4.6564    3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    6.4153    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    5.1805   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3283    4.6939    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6978    3.1935    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128    1.5547    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    2.2518    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    2.2637   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5528    0.2019   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    0.1293   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    4.1178   -4.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    3.5224   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    5.7978   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    7.7753   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    8.3418   -4.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    6.9041   -6.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    4.9164   -5.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 37 38  1  0
 34 36  1  0
 38 40  1  0
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 24 22  1  0
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 12 13  1  0
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 32 33  1  1
  6  7  1  1
 34 35  1  0
 24 25  1  6
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 22 23  1  0
 32 16  1  0
 19 20  1  1
  8  9  1  0
 16 67  1  6
 34 32  1  0
 20 21  1  0
  9 10  1  0
 16 17  1  0
  4  2  1  6
 10 11  1  0
  2  1  2  3
 36 37  1  0
  2  3  1  0
 33  6  1  0
  4  5  1  0
 34 80  1  6
 36 84  1  6
 15 66  1  6
 17 68  1  1
 22 72  1  1
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  7 53  1  0
  8 54  1  0
  9 55  1  0
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 10 58  1  0
 11 59  1  0
 11 60  1  0
 40 85  1  0
 41 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 12 61  1  0
 12 62  1  0
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 13 64  1  0
 13 65  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 25 74  1  0
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  3 52  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       0.224  -0.921  -3.009  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.003  -1.027  -1.687  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.794  -2.041  -0.894  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.039  -0.206  -0.901  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.907  -1.161  -0.254  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.874  -0.787   1.114  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.134  -1.952   2.013  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.435  -3.210   1.644  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.656  -4.338   2.610  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.662  -5.487   2.414  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.216  -5.091   2.729  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.729  -6.285   2.587  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.167  -5.896   2.891  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.566  -0.301   1.381  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.395   0.588   0.269  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.165   1.867   0.668  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.532   2.466   1.905  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.254   2.419   3.132  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.978   3.748   2.624  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.039   4.493   3.465  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.981   3.603   4.061  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.240   4.542   2.327  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.847   5.866   1.909  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.164   3.969   1.245  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.644   4.250  -0.060  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.519   4.654   1.310  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.677   5.866   1.399  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.622   3.684   1.226  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.045   4.072   1.139  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.048   2.479   1.302  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.546   2.496   1.469  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.680   1.469   0.675  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.851   0.216   1.394  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.139   1.277  -0.839  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.391   0.400  -1.042  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.977   0.711  -1.732  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.207   1.815  -2.268  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.720   2.432  -3.360  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.726   2.100  -3.966  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.912   3.603  -3.756  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.173   4.032  -3.092  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.949   5.218  -3.478  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.490   6.027  -2.470  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.255   7.151  -2.793  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.497   7.469  -4.127  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.979   6.662  -5.138  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.213   5.539  -4.816  0.00  0.00           C+0
HETATM   48  H   UNK     0       0.966  -1.542  -3.506  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.314  -0.236  -3.654  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.132  -2.770  -0.417  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.489  -2.604  -1.526  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.392  -1.549  -0.121  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.048  -1.717   3.071  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.526  -3.451   0.586  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.672  -4.720   2.458  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.607  -3.983   3.647  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.726  -5.862   1.385  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.959  -6.315   3.070  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.111  -4.292   2.053  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.158  -4.697   3.750  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.672  -6.685   1.567  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.421  -7.087   3.268  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.263  -5.520   3.915  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.516  -5.118   2.205  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.825  -6.763   2.784  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.669   0.802   0.119  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.978   2.619  -0.102  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.537   2.267   1.934  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.453   5.043   4.274  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.595   5.205   2.847  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.459   2.864   4.425  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.786   4.656   3.273  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.661   6.415   1.921  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.335   5.181  -0.027  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.328   4.694   1.994  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.231   4.639   0.221  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.698   3.193   1.130  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.613   1.555   1.351  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.455   2.252   2.537  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.396   2.264  -1.239  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.325  -0.566  -0.536  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.298   0.898  -0.701  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.553   0.202  -2.108  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.397   0.129  -2.563  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.291   4.118  -4.632  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.520   3.522  -2.196  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.313   5.798  -1.421  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.663   7.775  -2.002  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.094   8.342  -4.379  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.175   6.904  -6.180  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.837   4.916  -5.624  0.00  0.00           H+0
CONECT    1    2   48   49                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   50   51   52                                             
CONECT    4   36   15    2    5                                             
CONECT    5    6    4                                                       
CONECT    6   14    5    7   33                                             
CONECT    7    6    8   53                                                  
CONECT    8    7    9   54                                                  
CONECT    9    8   10   55   56                                             
CONECT   10    9   11   57   58                                             
CONECT   11   12   10   59   60                                             
CONECT   12   11   13   61   62                                             
CONECT   13   12   63   64   65                                             
CONECT   14   15    6                                                       
CONECT   15   16   14    4   66                                             
CONECT   16   15   32   67   17                                             
CONECT   17   19   18   16   68                                             
CONECT   18   17   19                                                       
CONECT   19   17   22   18   20                                             
CONECT   20   19   21   69   70                                             
CONECT   21   20   71                                                       
CONECT   22   19   24   23   72                                             
CONECT   23   22   73                                                       
CONECT   24   22   31   26   25                                             
CONECT   25   24   74                                                       
CONECT   26   27   28   24                                                  
CONECT   27   26                                                            
CONECT   28   29   30   26                                                  
CONECT   29   28   75   76   77                                             
CONECT   30   31   28   78                                                  
CONECT   31   32   24   30   79                                             
CONECT   32   31   33   16   34                                             
CONECT   33   32    6                                                       
CONECT   34   36   35   32   80                                             
CONECT   35   34   81   82   83                                             
CONECT   36   34    4   37   84                                             
CONECT   37   38   36                                                       
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   41   85                                                  
CONECT   41   40   42   86                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   87                                                  
CONECT   44   43   45   88                                                  
CONECT   45   44   46   89                                                  
CONECT   46   45   47   90                                                  
CONECT   47   46   42   91                                                  
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  194    0
END

RDKit          3D

91 97  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₄O₁₀

Average Mass

648.7490 Da

Monoisotopic Mass

648.29345 Da

IUPAC Name

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-14-[(1E)-hept-1-en-1-yl]-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]1(O4)[C@]1([H])C([H])=C(C(=O)[C@@]1(O[H])[C@]2([H])O[H])C([H])([H])[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H44O10/c1-6-7-8-9-13-18-34-45-31-27-30-33(20-38,44-30)32(41)35(42)25(19-22(4)28(35)40)37(27,47-34)23(5)29(36(31,46-34)21(2)3)43-26(39)17-16-24-14-11-10-12-15-24/h10-19,23,25,27,29-32,38,41-42H,2,6-9,20H2,1,3-5H3/b17-16+,18-13+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35-,36+,37+/m1/s1

InChI Key

SBKXRMYYKDQAMZ-RSBOWRMGSA-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
Thymelaea hirsuta	JEOL database	Miyamae, Y., et al, J. Nat. Prod. 72, 938 (2009)

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	3.67	ALOGPS
logP	5.51	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	172.02 m³·mol⁻¹	ChemAxon
Polarizability	69.61 Å³	ChemAxon
Number of Rings	7	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

Miyamae, Y., et al. (2009). Miyamae, Y., et al, J. Nat. Prod. 72, 938 (2009). J. Nat. Prod..

Showing NP-Card for hirsein A (NP0034403)

MOL for NP0034403 (hirsein A)

3D MOL for NP0034403 (hirsein A)

3D SDF for NP0034403 (hirsein A)

3D-SDF for NP0034403 (hirsein A)

PDB for NP0034403 (hirsein A)

3D PDB for NP0034403 (hirsein A)

SMILES for NP0034403 (hirsein A)

INCHI for NP0034403 (hirsein A)

Structure for NP0034403 (hirsein A)

3D Structure for NP0034403 (hirsein A)