NP-MRD: Showing NP-Card for oblongifolin E (NP0034167)

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Record Information

Version

2.0

Created at

2021-06-20 17:58:23 UTC

Updated at

2021-06-30 00:04:23 UTC

NP-MRD ID

NP0034167

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oblongifolin E

Provided By

JEOL Database JEOL Logo

Description

oblongifolin E is found in Garcinia oblongifolia. oblongifolin E was first documented in 2009 (Huang, S. -X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119583D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202119583D          

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M  END
> <DATABASE_ID>
NP0034167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C(=C1[H])C(=O)C1=C(O[H])[C@]2(C(=O)[C@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O5/c1-24(2)12-10-13-27(7)16-17-29-23-37(20-18-25(3)4)33(41)31(32(40)28-14-11-15-30(39)22-28)34(42)38(35(37)43,36(29,8)9)21-19-26(5)6/h11-12,14-16,18-19,22,29,39,41H,10,13,17,20-21,23H2,1-9H3/b27-16+/t29-,37-,38+/m0/s1

> <INCHI_KEY>
RGMBIPZRCRBSEK-TZQAHWOBSA-N

> <FORMULA>
C38H50O5

> <MOLECULAR_WEIGHT>
586.813

> <EXACT_MASS>
586.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.07460287228605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-(3-hydroxybenzoyl)-8,8-dimethyl-1,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
9.543884650333332

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.18832209266082

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4635359266349166

> <JCHEM_PKA_STRONGEST_BASIC>
-5.996380319830174

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
179.72799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-(3-hydroxybenzoyl)-8,8-dimethyl-1,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 95  0  0  0  0  0  0  0  0999 V2000
    3.9360    2.5921    6.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    1.1685    6.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    0.1958    7.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    0.8513    4.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -0.5010    4.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -1.1525    4.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.6108    3.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.2173    3.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    0.2957    2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    0.8622    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.8367   -0.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1738   -0.5613   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -1.4692   -1.6129 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0112   -2.7142   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -2.4377   -2.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -2.6017   -2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843   -3.0586   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921   -2.3131   -3.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -0.6390   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894   -0.8978   -3.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    0.5657   -2.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8353    1.2274   -3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    0.3632   -4.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    0.5345   -4.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -0.3907   -5.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    1.6180   -3.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.0949   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.8447   -1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -1.2632   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.8318    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -2.6682    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681   -1.4259   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -1.0400    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   -0.7160    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764   -0.8023   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406   -1.2136   -1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -1.3415   -2.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -1.5233   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -1.9227   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -3.1004   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    1.5499   -1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9535    2.0499   -2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    2.8426   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    3.2759    5.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    2.6609    7.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    2.9443    7.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    0.4058    7.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.8476    6.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.2892    8.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663    1.6511    4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -0.4043    3.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -1.1833    4.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -1.1382    5.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -2.2110    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.1271    4.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -2.2801    2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -0.7353    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    0.6911    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    1.9032    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    0.3786    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    1.4433   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -0.3555   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -1.1137    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -3.2904   -2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -3.3989   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -2.0974   -3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -3.1558   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -2.3385   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842   -4.0302   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283   -1.5196   -3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -3.2110   -3.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -1.9883   -4.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    2.1589   -3.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    1.5222   -4.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.4560   -4.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    0.1780   -6.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -1.1552   -5.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.9072   -4.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008    1.1807   -3.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    2.2306   -3.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681    2.2854   -4.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.9942    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217   -0.4077    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309   -0.5574   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   -1.0780   -2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.8542   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -3.2728    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    2.6805   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    1.2283   -3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    2.6647   -3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    3.4407   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    3.4831   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    2.6419   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 27 28  2  0
 32 30  1  0
  9  7  2  0
 24 25  1  0
 32 38  2  0
  7  6  1  0
 38 36  1  0
 15 16  2  3
 36 35  2  0
  6  5  1  0
 35 34  1  0
 34 33  2  0
 33 32  1  0
 21 19  1  0
  7  8  1  0
 16 17  1  0
  5  4  1  0
 30 31  2  0
 24 26  1  0
 19 20  2  0
 13 19  1  0
 36 37  1  0
 21 27  1  0
 39 40  1  0
 16 18  1  0
 21 41  1  0
 29 39  2  0
 13 12  1  0
 39 13  1  0
 41 11  1  0
 11 12  1  0
 11 10  1  0
 13 14  1  6
 29 27  1  0
 41 42  1  6
 21 22  1  6
 23 24  2  3
 41 43  1  0
 22 23  1  0
  4  2  2  3
 10  9  1  0
  2  1  1  0
 14 15  1  0
  2  3  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 18 72  1  0
 10 59  1  0
 10 60  1  0
  9 58  1  0
  6 53  1  0
  6 54  1  0
  5 51  1  0
  5 52  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  4 50  1  0
 38 86  1  0
 35 84  1  0
 34 83  1  0
 33 82  1  0
 37 85  1  0
 40 87  1  0
 12 62  1  0
 12 63  1  0
 11 61  1  1
 42 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  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       3.936   2.592   6.704  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.039   1.169   6.220  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.509   0.196   7.267  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.713   0.851   4.952  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.781  -0.501   4.289  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.399  -1.153   4.111  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.431  -0.611   3.060  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.055  -1.217   3.187  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.771   0.296   2.121  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.919   0.862   1.010  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.630   0.837  -0.375  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.174  -0.561  -0.783  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.237  -1.469  -1.613  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.011  -2.714  -2.165  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.276  -2.438  -2.950  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.553  -2.602  -2.551  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.984  -3.059  -1.184  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.692  -2.313  -3.494  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.676  -0.639  -2.761  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.889  -0.898  -3.944  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.152   0.566  -2.320  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.835   1.227  -3.559  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.813   0.363  -4.327  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.141   0.535  -4.475  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.932  -0.391  -5.365  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.962   1.618  -3.830  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.264   0.095  -1.374  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.182   0.845  -1.042  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.170  -1.263  -0.752  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.265  -1.832   0.098  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.018  -2.668   0.971  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.668  -1.426  -0.093  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.403  -1.040   1.036  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.754  -0.716   0.911  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.376  -0.802  -0.334  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.641  -1.214  -1.444  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.229  -1.341  -2.667  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.288  -1.523  -1.340  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.012  -1.923  -0.809  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.235  -3.100  -0.100  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.861   1.550  -1.570  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.954   2.050  -2.571  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.170   2.843  -1.067  0.00  0.00           C+0
HETATM   44  H   UNK     0       3.599   3.276   5.918  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.223   2.661   7.532  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.912   2.944   7.054  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.549   0.406   7.536  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.446  -0.848   6.950  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.895   0.289   8.169  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.366   1.651   4.298  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.295  -0.404   3.326  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.409  -1.183   4.872  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.894  -1.138   5.087  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.565  -2.211   3.869  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.304  -1.127   4.218  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.089  -2.280   2.927  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.696  -0.735   2.559  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.784   0.691   2.118  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.725   1.903   1.294  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.051   0.379   0.959  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.533   1.443  -0.196  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.075  -0.356  -1.375  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.536  -1.114   0.092  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.346  -3.290  -2.825  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.252  -3.399  -1.345  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.097  -2.097  -3.972  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.159  -3.156  -0.476  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.688  -2.338  -0.753  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.484  -4.030  -1.253  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.328  -1.520  -3.088  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.302  -3.211  -3.636  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.345  -1.988  -4.480  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.323   2.159  -3.261  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.073   1.522  -4.290  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.348  -0.456  -4.878  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.415   0.178  -6.166  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.304  -1.155  -5.834  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.705  -0.907  -4.791  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.801   1.181  -3.280  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.402   2.231  -3.122  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.368   2.285  -4.598  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.925  -0.994   2.013  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.322  -0.408   1.785  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.431  -0.557  -0.417  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.162  -1.078  -2.595  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.746  -1.854  -2.220  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.520  -3.273   0.511  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.692   2.680  -2.061  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.502   1.228  -3.040  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.525   2.665  -3.369  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.231   3.441  -1.891  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.887   3.483  -0.538  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.653   2.642  -0.377  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   47   48   49                                             
CONECT    4    5    2   50                                                  
CONECT    5    6    4   51   52                                             
CONECT    6    7    5   53   54                                             
CONECT    7    9    6    8                                                  
CONECT    8    7   55   56   57                                             
CONECT    9    7   10   58                                                  
CONECT   10   11    9   59   60                                             
CONECT   11   41   12   10   61                                             
CONECT   12   13   11   62   63                                             
CONECT   13   19   12   39   14                                             
CONECT   14   13   15   64   65                                             
CONECT   15   16   14   66                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   67   68   69                                             
CONECT   18   16   70   71   72                                             
CONECT   19   21   20   13                                                  
CONECT   20   19                                                            
CONECT   21   19   27   41   22                                             
CONECT   22   21   23   73   74                                             
CONECT   23   24   22   75                                                  
CONECT   24   25   26   23                                                  
CONECT   25   24   76   77   78                                             
CONECT   26   24   79   80   81                                             
CONECT   27   28   21   29                                                  
CONECT   28   27                                                            
CONECT   29   30   39   27                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   30   38   33                                                  
CONECT   33   34   32   82                                                  
CONECT   34   35   33   83                                                  
CONECT   35   36   34   84                                                  
CONECT   36   38   35   37                                                  
CONECT   37   36   85                                                       
CONECT   38   32   36   86                                                  
CONECT   39   40   29   13                                                  
CONECT   40   39   87                                                       
CONECT   41   21   11   42   43                                             
CONECT   42   41   88   89   90                                             
CONECT   43   41   91   92   93                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   40                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  190    0
END

RDKit          3D

93 95  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₅

Average Mass

586.8130 Da

Monoisotopic Mass

586.36582 Da

IUPAC Name

(1S,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-(3-hydroxybenzoyl)-8,8-dimethyl-1,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

(1S,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-(3-hydroxybenzoyl)-8,8-dimethyl-1,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C(=C1[H])C(=O)C1=C(O[H])[C@]2(C(=O)[C@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H50O5/c1-24(2)12-10-13-27(7)16-17-29-23-37(20-18-25(3)4)33(41)31(32(40)28-14-11-15-30(39)22-28)34(42)38(35(37)43,36(29,8)9)21-19-26(5)6/h11-12,14-16,18-19,22,29,39,41H,10,13,17,20-21,23H2,1-9H3/b27-16+/t29-,37-,38+/m0/s1

InChI Key

RGMBIPZRCRBSEK-TZQAHWOBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Garcinia oblongifolia	JEOL database	Huang, S. -X., et al, J. Nat. Prod. 72, 130 (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	6.75	ALOGPS
logP	9.54	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	179.73 m³·mol⁻¹	ChemAxon
Polarizability	68.07 Å³	ChemAxon
Number of Rings	3	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

Huang, S. -X., et al. (2009). Huang, S. -X., et al, J. Nat. Prod. 72, 130 (2009). J. Nat. Prod..

Showing NP-Card for oblongifolin E (NP0034167)

MOL for NP0034167 (oblongifolin E)

3D MOL for NP0034167 (oblongifolin E)

3D SDF for NP0034167 (oblongifolin E)

3D-SDF for NP0034167 (oblongifolin E)

PDB for NP0034167 (oblongifolin E)

3D PDB for NP0034167 (oblongifolin E)

SMILES for NP0034167 (oblongifolin E)

INCHI for NP0034167 (oblongifolin E)

Structure for NP0034167 (oblongifolin E)

3D Structure for NP0034167 (oblongifolin E)