NP-MRD: Showing NP-Card for 1,2-dihydroneoboutomellerone (NP0036439)

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Record Information

Version

2.0

Created at

2021-06-20 19:36:43 UTC

Updated at

2021-06-30 00:08:05 UTC

NP-MRD ID

NP0036439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-dihydroneoboutomellerone

Provided By

JEOL Database JEOL Logo

Description

1,2-Dihydroneoboutomellerone belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 1,2-dihydroneoboutomellerone is found in Neoboutonia melleri. 1,2-dihydroneoboutomellerone was first documented in 2012 (Long, C., et al.). Based on a literature review very few articles have been published on 1,2-Dihydroneoboutomellerone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121363D          

 91 95  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121363D          

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M  END
> <DATABASE_ID>
NP0036439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]44C([H])([H])[C@@]34C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h18,20-21,24,26-28,30,35H,2,9-17H2,1,3-8H3/t18-,20-,21-,24-,26-,27-,28-,30+,31+,32-,33+,34-/m0/s1

> <INCHI_KEY>
DVYXBXNSRWHEAH-QDNFKKIJSA-N

> <FORMULA>
C34H50O7

> <MOLECULAR_WEIGHT>
570.767

> <EXACT_MASS>
570.35565395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.74510755906013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,6R)-2-[(1S,3R,7S,8S,11S,12S,14S,15R,16R)-14-(acetyloxy)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-3-yl acetate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.654494134666667

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.49803398283191

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.413113466394652

> <JCHEM_PKA_STRONGEST_BASIC>
-2.616419911173357

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
154.0416

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6R)-2-[(1S,3R,7S,8S,11S,12S,14S,15R,16R)-14-(acetyloxy)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    0.6605   -6.1279   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -5.6131   -1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -4.1203   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -3.5914   -3.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -3.3182   -0.8598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6562   -3.9481   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -4.2639    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -4.9445    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -4.0286    1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -1.8259   -1.1984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1560   -1.7280   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.9350    0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6677   -0.9541    0.8108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7222   -1.2220   -0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -1.5459    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -1.8160   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -1.6120    1.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    0.4424    1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    1.1254    1.3675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3169    0.6348    2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.6763    1.3389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0125    3.3042    2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    4.8207    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    5.4321    2.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2734    6.9566    2.1005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4929    7.7320    3.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    7.4479    2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    8.4250    2.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    6.7288    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    5.2223    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    4.7481    1.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5190    4.5222   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    3.3160    0.7883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8851    2.3702    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    0.9753   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    0.5988   -0.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3021    1.2008   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -6.4029   -3.2450 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2202   -7.8850   -3.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -6.2744   -3.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -6.8773   -2.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -5.5255    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -7.1939   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -3.3711   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468   -5.8599    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724   -4.2681    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -5.2108    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -1.4681   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -2.4974   -2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.8447   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -0.7697   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -1.3659    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -1.7323    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664   -2.6543   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818   -2.0794   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -0.9202   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    1.0117    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.3535    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -0.4432    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    1.1210    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    0.8416    3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    2.9408    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    3.0715    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    2.9027    2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    5.0892    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    5.2106    3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    5.2573    3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    7.1697    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    7.5178    4.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    8.8123    2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    7.4862    3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    7.0794    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    6.9974    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    4.7397    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    4.9593    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    4.6264   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    4.8653   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    2.8386   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    2.2491    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    0.9253   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.2380    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    0.7576   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    1.0433   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    2.2748   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -5.9596   -4.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -7.9964   -3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115   -8.4356   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -8.3683   -4.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -5.2279   -3.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -6.7776   -4.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -6.7833   -2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
  3  2  1  0
 31 30  1  6
  2 38  1  0
 31 24  1  0
 38 40  1  0
 40 41  1  0
 33 34  1  6
 33 32  1  0
 31 32  1  0
 21 19  1  0
 21 62  1  6
 36 35  1  0
 36 37  1  6
 35 34  1  0
  5  6  1  0
 36 19  1  0
 13 14  1  0
 29 27  1  0
 25 26  1  0
 29 30  1  0
 24 67  1  1
 27 25  1  0
 19 20  1  1
 31 33  1  0
 38 39  1  0
 24 23  1  0
 14 15  1  0
 19 18  1  0
 15 17  2  0
 18 13  1  0
 15 16  1  0
 13 12  1  0
  3  4  2  0
 12 36  1  0
  2  1  2  3
 23 22  1  0
 27 28  2  0
 12 10  1  0
  6  7  1  0
 22 21  1  0
  7  8  1  0
 10  5  1  0
  7  9  2  0
 33 21  1  0
 12 52  1  1
  5  3  1  0
 10 11  1  0
 29 72  1  0
 29 73  1  0
 25 68  1  6
 30 74  1  0
 30 75  1  0
 23 65  1  0
 23 66  1  0
 22 63  1  0
 22 64  1  0
 35 80  1  0
 35 81  1  0
 34 78  1  0
 34 79  1  0
 18 57  1  0
 18 58  1  0
 13 53  1  1
 10 48  1  6
  5 44  1  1
 38 85  1  6
 40 89  1  0
 40 90  1  0
 41 91  1  0
 32 76  1  0
 32 77  1  0
 37 82  1  0
 37 83  1  0
 37 84  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
  1 42  1  0
  1 43  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 11 49  1  0
 11 50  1  0
 11 51  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       0.661  -6.128  -0.846  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.165  -5.613  -1.985  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.039  -4.120  -2.103  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.147  -3.591  -3.202  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.476  -3.318  -0.860  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.656  -3.948  -0.325  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.650  -4.264   0.994  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.931  -4.944   1.363  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.741  -4.029   1.776  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.792  -1.826  -1.198  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.156  -1.728  -1.902  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.725  -0.935   0.085  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.668  -0.954   0.811  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.722  -1.222  -0.130  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.932  -1.546   0.405  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.914  -1.816  -0.693  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.191  -1.612   1.597  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.871   0.442   1.438  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.507   1.125   1.367  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.317   0.635   2.608  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.440   2.676   1.339  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.013   3.304   2.673  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.092   4.821   2.545  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.299   5.432   2.353  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.273   6.957   2.100  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.493   7.732   3.161  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.721   7.448   2.031  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.126   8.425   2.661  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.631   6.729   1.058  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.563   5.222   1.274  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.116   4.748   1.247  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.519   4.522  -0.117  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.738   3.316   0.788  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.885   2.370   0.423  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.524   0.975  -0.119  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.041   0.599  -0.013  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.302   1.201  -1.246  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.181  -6.403  -3.245  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.220  -7.885  -3.206  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.679  -6.274  -3.590  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.490  -6.877  -2.584  0.00  0.00           O+0
HETATM   42  H   UNK     0       0.932  -5.526   0.015  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.827  -7.194  -0.727  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.371  -3.371  -0.169  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.047  -5.860   0.778  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.772  -4.268   1.191  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.908  -5.211   2.424  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.032  -1.468  -1.903  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.266  -2.497  -2.673  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.984  -1.845  -1.194  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.274  -0.770  -2.411  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.458  -1.366   0.779  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.656  -1.732   1.583  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.566  -2.654  -1.302  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.882  -2.079  -0.257  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.040  -0.920  -1.307  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.632   1.012   0.891  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.240   0.354   2.466  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.495  -0.443   2.610  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.290   1.121   2.700  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.772   0.842   3.537  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.359   2.941   0.632  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.726   3.071   3.471  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.961   2.903   2.977  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.760   5.089   1.719  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.547   5.211   3.463  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.846   5.257   3.292  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.824   7.170   1.122  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.870   7.518   4.167  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.578   8.812   2.999  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.573   7.486   3.131  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.659   7.079   1.199  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.315   6.997   0.044  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.174   4.740   0.505  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.003   4.959   2.243  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.151   4.626  -0.995  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.507   4.865  -0.310  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.537   2.839  -0.325  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.518   2.249   1.311  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.857   0.925  -1.162  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.144   0.238   0.408  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.657   0.758  -2.180  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.779   1.043  -1.210  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.468   2.275  -1.354  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.386  -5.960  -4.075  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.297  -7.996  -3.035  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.312  -8.436  -2.422  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.008  -8.368  -4.162  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.984  -5.228  -3.693  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.890  -6.778  -4.540  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.413  -6.783  -2.876  0.00  0.00           H+0
CONECT    1    2   42   43                                                  
CONECT    2    3   38    1                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    6   10    3   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   45   46   47                                             
CONECT    9    7                                                            
CONECT   10   12    5   11   48                                             
CONECT   11   10   49   50   51                                             
CONECT   12   13   36   10   52                                             
CONECT   13   14   18   12   53                                             
CONECT   14   13   15                                                       
CONECT   15   14   17   16                                                  
CONECT   16   15   54   55   56                                             
CONECT   17   15                                                            
CONECT   18   19   13   57   58                                             
CONECT   19   21   36   20   18                                             
CONECT   20   19   59   60   61                                             
CONECT   21   19   62   22   33                                             
CONECT   22   23   21   63   64                                             
CONECT   23   24   22   65   66                                             
CONECT   24   25   31   67   23                                             
CONECT   25   24   26   27   68                                             
CONECT   26   25   69   70   71                                             
CONECT   27   29   25   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30   72   73                                             
CONECT   30   31   29   74   75                                             
CONECT   31   30   24   32   33                                             
CONECT   32   33   31   76   77                                             
CONECT   33   34   32   31   21                                             
CONECT   34   33   35   78   79                                             
CONECT   35   36   34   80   81                                             
CONECT   36   35   37   19   12                                             
CONECT   37   36   82   83   84                                             
CONECT   38    2   40   39   85                                             
CONECT   39   38   86   87   88                                             
CONECT   40   38   41   89   90                                             
CONECT   41   40   91                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₇

Average Mass

570.7670 Da

Monoisotopic Mass

570.35565 Da

IUPAC Name

(2S,3R,6R)-2-[(1S,3R,7S,8S,11S,12S,14S,15R,16R)-14-(acetyloxy)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]44C([H])([H])[C@@]34C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H50O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h18,20-21,24,26-28,30,35H,2,9-17H2,1,3-8H3/t18-,20-,21-,24-,26-,27-,28-,30+,31+,32-,33+,34-/m0/s1

InChI Key

DVYXBXNSRWHEAH-QDNFKKIJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃CN, 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
Neoboutonia melleri	JEOL database	Long, C., et al, J. Nat. Prod. 75, 34 (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	3.77	ALOGPS
logP	4.65	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	154.04 m³·mol⁻¹	ChemAxon
Polarizability	64.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28486890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57331837

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Long, C., et al. (2012). Long, C., et al, J. Nat. Prod. 75, 34 (2012). J. Nat. Prod..

Showing NP-Card for 1,2-dihydroneoboutomellerone (NP0036439)

MOL for NP0036439 (1,2-dihydroneoboutomellerone)

3D MOL for NP0036439 (1,2-dihydroneoboutomellerone)

3D SDF for NP0036439 (1,2-dihydroneoboutomellerone)

3D-SDF for NP0036439 (1,2-dihydroneoboutomellerone)

PDB for NP0036439 (1,2-dihydroneoboutomellerone)

3D PDB for NP0036439 (1,2-dihydroneoboutomellerone)

SMILES for NP0036439 (1,2-dihydroneoboutomellerone)

INCHI for NP0036439 (1,2-dihydroneoboutomellerone)

Structure for NP0036439 (1,2-dihydroneoboutomellerone)

3D Structure for NP0036439 (1,2-dihydroneoboutomellerone)