NP-MRD: Showing NP-Card for 16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+ (NP0036460)

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Record Information

Version

2.0

Created at

2021-06-20 19:37:41 UTC

Updated at

2021-06-30 00:08:07 UTC

NP-MRD ID

NP0036460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1951411 belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+ is found in Neoboutonia melleri. 16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+ was first documented in 2012 (Long, C., et al.). Based on a literature review very few articles have been published on CHEMBL1951411.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121373D          

 90 94  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121373D          

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M  END
> <DATABASE_ID>
NP0036460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O7/c1-17(2)18(3)26(36)27(37)19(4)25-21(40-20(5)34)15-30(7)22-9-10-23-31(8,28(38)39)24(35)11-12-32(23)16-33(22,32)14-13-29(25,30)6/h17,19,21-25,27,35,37H,3,9-16H2,1-2,4-8H3,(H,38,39)/t19-,21-,22-,23-,24-,25-,27+,29+,30-,31-,32+,33-/m0/s1

> <INCHI_KEY>
MFGGXMSNGODHMJ-AEHIQNLVSA-N

> <FORMULA>
C33H50O7

> <MOLECULAR_WEIGHT>
558.756

> <EXACT_MASS>
558.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.3847698479944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.7562728063333335

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.141778532212296

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.417660576967248

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037570665162349

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
150.0789

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
    1.6988    5.4818   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    6.0245   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    5.3664   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    6.0004   -0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    3.9156   -1.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7290    3.6335   -2.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    2.8381   -0.1709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6652    2.9735    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    1.3982   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7551    1.1788   -1.8164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8896    2.0185   -1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358    2.0661   -2.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    2.9345   -2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    1.5088   -3.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.3030   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -0.9867   -0.8593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0578   -1.3723   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -2.2374   -0.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9223   -3.4336   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -4.6093   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -5.1924    0.6739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6102   -6.4785    1.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8241   -6.2471    2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -7.6503    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -7.5778   -0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -8.8331    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -6.9400    2.2951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2973   -8.0117    3.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -5.8316    3.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -4.6495    2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -4.1123    1.5401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3630   -3.1049    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.6265    1.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6126   -1.7716    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -0.2798    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    0.1499    0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8310    0.4290    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207    7.3431    0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3158    8.2634    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    7.0783    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    4.5622   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    5.9465    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764    3.8803   -1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    4.4210   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    3.0274    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    2.6326    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    4.0075    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    2.4015    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    1.2696   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    1.4076   -2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    2.7589   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    3.9839   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    2.6774   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.7528   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -0.3907   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -1.9885   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -1.9462   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -0.5088   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.9570    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -3.7614   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -3.1482   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -4.2815    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -5.3565   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -5.4988   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -5.4283    3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -6.0207    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -7.1327    3.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -8.7740    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -7.3538    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -8.2233    3.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -5.5151    3.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -6.2199    3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674   -3.8972    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -4.9508    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -2.7801    3.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -3.1576    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -1.8158    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -2.2364    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -0.0379    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    0.2960    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.6680    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    1.2720    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -0.4133    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    7.9156   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    9.2321    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    8.4536    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    7.8405    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    6.5126    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    6.5090    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    8.0205    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  1
 31 32  1  1
 22 21  1  0
 18 59  1  1
 31 30  1  0
 36 37  1  1
 31 21  1  0
 10 11  1  0
 22 23  1  0
 33 34  1  0
 21 64  1  6
 18 16  1  0
 16 17  1  6
 36 35  1  0
 11 12  1  0
 35 34  1  0
 12 14  2  0
 36 16  1  0
 12 13  1  0
 29 27  1  0
 27 28  1  0
 29 30  1  0
  9 49  1  6
 27 22  1  0
  7  8  1  0
 31 33  1  0
 22 24  1  6
 21 20  1  0
 24 26  1  0
 16 15  1  0
 24 25  2  0
 15 10  1  0
  5  3  1  0
 10  9  1  0
  3  2  1  0
  9 36  1  0
  2 38  1  0
 20 19  1  0
 38 39  1  0
  9  7  1  0
  3  4  2  0
 19 18  1  0
  2  1  2  3
  7  5  1  0
 38 40  1  0
 33 18  1  0
  5  6  1  0
 29 71  1  0
 29 72  1  0
 27 69  1  6
 30 73  1  0
 30 74  1  0
 20 62  1  0
 20 63  1  0
 19 60  1  0
 19 61  1  0
 35 79  1  0
 35 80  1  0
 34 77  1  0
 34 78  1  0
 15 54  1  0
 15 55  1  0
 10 50  1  6
  7 45  1  1
  5 43  1  6
 32 75  1  0
 32 76  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 28 70  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 26 68  1  0
 38 84  1  6
 39 85  1  0
 39 86  1  0
 39 87  1  0
  1 41  1  0
  1 42  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
  6 44  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       1.699   5.482  -0.040  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.470   6.024  -0.027  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.674   5.366  -0.764  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.716   6.000  -0.966  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.573   3.916  -1.288  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.729   3.634  -2.092  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.473   2.838  -0.171  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.665   2.974   0.791  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.401   1.398  -0.781  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.755   1.179  -1.816  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.890   2.018  -1.531  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.836   2.066  -2.514  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.980   2.934  -2.089  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.766   1.509  -3.599  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.182  -0.303  -1.701  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.092  -0.987  -0.859  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.058  -1.372  -1.842  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.586  -2.237  -0.084  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.922  -3.434  -0.984  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.423  -4.609  -0.149  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.258  -5.192   0.674  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.610  -6.479   1.508  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.824  -6.247   2.431  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.951  -7.650   0.567  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.047  -7.578  -0.649  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.133  -8.833   1.207  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.652  -6.940   2.295  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.297  -8.012   3.189  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.318  -5.832   3.103  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.677  -4.649   2.217  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.429  -4.112   1.540  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.363  -3.105   2.334  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.357  -2.627   1.082  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.613  -1.772   1.279  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.543  -0.280   0.905  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.271   0.150   0.162  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.831   0.429   1.227  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.121   7.343   0.660  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.316   8.263   0.945  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.639   7.078   1.964  0.00  0.00           C+0
HETATM   41  H   UNK     0       1.939   4.562  -0.557  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.534   5.947   0.475  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.276   3.880  -1.974  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.309   4.421  -2.017  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.434   3.027   0.412  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.597   2.633   0.329  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.812   4.008   1.116  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.501   2.401   1.706  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.343   1.270  -1.329  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.373   1.408  -2.820  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.217   2.759  -1.036  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.726   3.984  -2.253  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.865   2.677  -2.678  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.286  -0.753  -2.695  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.167  -0.391  -1.225  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.678  -1.988  -2.665  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.853  -1.946  -1.363  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.528  -0.509  -2.319  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.545  -1.957   0.377  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.051  -3.761  -1.561  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.699  -3.148  -1.703  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.250  -4.282   0.490  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.837  -5.356  -0.830  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.504  -5.499  -0.060  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.654  -5.428   3.134  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.727  -6.021   1.853  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.067  -7.133   3.028  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.874  -8.774   2.159  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.388  -7.354   1.593  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.094  -8.223   3.715  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.659  -5.515   3.922  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.223  -6.220   3.587  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.167  -3.897   2.842  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.405  -4.951   1.453  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.015  -2.780   3.300  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.446  -3.158   2.333  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.937  -1.816   2.326  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.429  -2.236   0.712  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.432  -0.038   0.309  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.660   0.296   1.830  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.800   0.668   0.780  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.556   1.272   1.869  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.986  -0.413   1.905  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.536   7.916  -0.008  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.969   9.232   1.322  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.894   8.454   0.034  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.987   7.840   1.701  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.026   6.513   2.675  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.558   6.509   1.786  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.927   8.021   2.444  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    3   38    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    7    6   43                                             
CONECT    6    5   44                                                       
CONECT    7    8    9    5   45                                             
CONECT    8    7   46   47   48                                             
CONECT    9   49   10   36    7                                             
CONECT   10   11   15    9   50                                             
CONECT   11   10   12                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12   51   52   53                                             
CONECT   14   12                                                            
CONECT   15   16   10   54   55                                             
CONECT   16   18   17   36   15                                             
CONECT   17   16   56   57   58                                             
CONECT   18   59   16   19   33                                             
CONECT   19   20   18   60   61                                             
CONECT   20   21   19   62   63                                             
CONECT   21   22   31   64   20                                             
CONECT   22   21   23   27   24                                             
CONECT   23   22   65   66   67                                             
CONECT   24   22   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   68                                                       
CONECT   27   29   28   22   69                                             
CONECT   28   27   70                                                       
CONECT   29   27   30   71   72                                             
CONECT   30   31   29   73   74                                             
CONECT   31   32   30   21   33                                             
CONECT   32   33   31   75   76                                             
CONECT   33   32   34   31   18                                             
CONECT   34   33   35   77   78                                             
CONECT   35   36   34   79   80                                             
CONECT   36   37   35   16    9                                             
CONECT   37   36   81   82   83                                             
CONECT   38    2   39   40   84                                             
CONECT   39   38   85   86   87                                             
CONECT   40   38   88   89   90                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

RDKit          3D

90 94  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀O₇

Average Mass

558.7560 Da

Monoisotopic Mass

558.35565 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H]

InChI Identifier

InChI=1S/C33H50O7/c1-17(2)18(3)26(36)27(37)19(4)25-21(40-20(5)34)15-30(7)22-9-10-23-31(8,28(38)39)24(35)11-12-32(23)16-33(22,32)14-13-29(25,30)6/h17,19,21-25,27,35,37H,3,9-16H2,1-2,4-8H3,(H,38,39)/t19-,21-,22-,23-,24-,25-,27+,29+,30-,31-,32+,33-/m0/s1

InChI Key

MFGGXMSNGODHMJ-AEHIQNLVSA-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
Neoboutonia melleri	JEOL database	Long, C., et al, J. Nat. Prod. 75, 34 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
22-hydroxysteroid
Steroid ester
Steroid acid
4-carboxy steroid
3-hydroxysteroid
Oxosteroid
3-beta-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
Beta-hydroxy acid
Acyloin
Alpha-branched alpha,beta-unsaturated-ketone
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha-hydroxy ketone
Cyclic alcohol
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.92	ALOGPS
logP	4.76	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.08 m³·mol⁻¹	ChemAxon
Polarizability	63.38 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

28497491

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57332644

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 16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+ (NP0036460)

MOL for NP0036460 (16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+)

3D MOL for NP0036460 (16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+)

3D SDF for NP0036460 (16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+)

3D-SDF for NP0036460 (16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+)

PDB for NP0036460 (16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+)

3D PDB for NP0036460 (16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+)

SMILES for NP0036460 (16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+)

INCHI for NP0036460 (16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+)

Structure for NP0036460 (16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+)

3D Structure for NP0036460 (16-acetyl-3beta,22beta-dihydroxy-24-methylcycloart-24(24a)-en-23-on-29-oi+)