NP-MRD: Showing NP-Card for 1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone (NP0036453)

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Record Information

Version

1.0

Created at

2021-06-20 19:37:22 UTC

Updated at

2021-06-30 00:08:06 UTC

NP-MRD ID

NP0036453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone

Provided By

JEOL Database JEOL Logo

Description

1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone is found in Neoboutonia melleri. It was first documented in 2012 (Long, C., et al.). Based on a literature review very few articles have been published on (22R)-16beta-Acetoxy-22-hydroxy-24-methylene-29-norcycloartane-3,23-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121373D          

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M  END

     RDKit          3D

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   -5.5131    5.7678    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    6.4875   -3.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    6.2189   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    4.1824   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    4.1787   -3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    3.5550    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    3.7612   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    2.2749   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    1.5350   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    0.3587   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.4076   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.3446    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.2174   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    1.1385    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -4.2919    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -3.2552    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -4.8677    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -4.2553    3.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -6.7492    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407   -6.9787    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -6.3547    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
  7  5  1  0
 30 18  1  0
  5  3  1  0
 22 21  1  0
  3  2  1  0
 28 27  1  6
  2 35  1  0
 28 21  1  0
 35 36  1  0
 30 29  1  1
 28 29  1  0
 30 31  1  0
 18 56  1  1
 18 16  1  0
 33 34  1  1
 33 32  1  0
  5  6  1  0
 32 31  1  0
 10 11  1  0
 33 16  1  0
 22 23  1  0
 26 24  1  0
 21 61  1  6
 26 27  1  0
 16 17  1  6
 24 22  1  0
 35 37  1  0
 28 30  1  0
 11 12  1  0
 21 20  1  0
 12 14  2  0
 16 15  1  0
 12 13  1  0
 15 10  1  0
  3  4  2  0
 10  9  1  0
  2  1  2  3
  9 33  1  0
 24 25  2  0
 20 19  1  0
  9 46  1  6
  9  7  1  0
  7  8  1  0
 26 66  1  0
 26 67  1  0
 22 62  1  1
 27 68  1  0
 27 69  1  0
 20 59  1  0
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 19 57  1  0
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 32 74  1  0
 32 75  1  0
 31 72  1  0
 31 73  1  0
 15 51  1  0
 15 52  1  0
 10 47  1  6
  7 42  1  1
  5 40  1  1
 35 79  1  6
 36 80  1  0
 36 81  1  0
 36 82  1  0
 29 70  1  0
 29 71  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
  6 41  1  0
 23 63  1  0
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 23 65  1  0
 17 53  1  0
 17 54  1  0
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 37 83  1  0
 37 84  1  0
 37 85  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
  1 38  1  0
  1 39  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
M  END


  Mrv1652306202121373D          

 85 89  0  0  0  0            999 V2000
    4.3974   -4.6396   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -4.8586    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -5.1216   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -5.9828   -1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -4.3278   -0.9421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0274   -4.6984   -2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -2.7848   -0.9325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7859   -2.3509   -2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -2.0574   -0.8782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3076   -2.4592    0.3354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5201   -2.8277    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -3.3959    2.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -3.6757    3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -3.6688    2.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -1.2164    0.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9688   -0.2359   -0.4845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9952   -0.6484   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    1.2550   -0.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6133    1.6360    0.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7069    3.0946    0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3933    4.0205   -0.5277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3534    5.5168   -0.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6121    5.9881    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    6.3277   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201    7.3073   -1.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    5.9302   -2.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9726    4.4333   -2.5627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0971    3.6504   -1.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8189    3.4310   -0.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5117    2.2224   -1.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8573    1.5996   -2.3500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1894    0.2212   -2.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4649   -0.4896   -0.8599 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5545    0.0487    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -4.8907    1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6958   -4.2840    2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -6.3251    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -4.4572    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -4.6600   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -4.6748   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -5.5059   -2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -2.5139   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -2.9740   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.3309   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -2.4042   -3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -2.3755   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -3.3065    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -2.9221    3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -3.6224    4.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -4.6705    3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356   -0.7722    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -1.4974    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    0.0309   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156   -0.6573   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -1.6550   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    1.3998    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581    1.4936   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026    0.9969    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326    3.2847    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    3.2797    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    3.8828   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    5.7174    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849    7.0701    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    5.5115    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    5.7678    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    6.4875   -3.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    6.2189   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    4.1824   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    4.1787   -3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    3.5550    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    3.7612   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    2.2749   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    1.5350   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    0.3587   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.4076   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.3446    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.2174   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    1.1385    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -4.2919    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -3.2552    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -4.8677    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -4.2553    3.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -6.7492    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407   -6.9787    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -6.3547    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
  7  5  1  0  0  0  0
 30 18  1  0  0  0  0
  5  3  1  0  0  0  0
 22 21  1  0  0  0  0
  3  2  1  0  0  0  0
 28 27  1  6  0  0  0
  2 35  1  0  0  0  0
 28 21  1  0  0  0  0
 35 36  1  0  0  0  0
 30 29  1  1  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 18 56  1  1  0  0  0
 18 16  1  0  0  0  0
 33 34  1  1  0  0  0
 33 32  1  0  0  0  0
  5  6  1  0  0  0  0
 32 31  1  0  0  0  0
 10 11  1  0  0  0  0
 33 16  1  0  0  0  0
 22 23  1  0  0  0  0
 26 24  1  0  0  0  0
 21 61  1  6  0  0  0
 26 27  1  0  0  0  0
 16 17  1  6  0  0  0
 24 22  1  0  0  0  0
 35 37  1  0  0  0  0
 28 30  1  0  0  0  0
 11 12  1  0  0  0  0
 21 20  1  0  0  0  0
 12 14  2  0  0  0  0
 16 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 10  1  0  0  0  0
  3  4  2  0  0  0  0
 10  9  1  0  0  0  0
  2  1  2  3  0  0  0
  9 33  1  0  0  0  0
 24 25  2  0  0  0  0
 20 19  1  0  0  0  0
  9 46  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 22 62  1  1  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 10 47  1  6  0  0  0
  7 42  1  1  0  0  0
  5 40  1  1  0  0  0
 35 79  1  6  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
  6 41  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)C(=C([H])[H])C([H])(C([H])([H])[H])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]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O5/c1-17(2)18(3)27(35)28(36)20(5)26-24(37-21(6)33)15-30(8)25-10-9-22-19(4)23(34)11-12-31(22)16-32(25,31)14-13-29(26,30)7/h17,19-20,22,24-26,28,36H,3,9-16H2,1-2,4-8H3/t19-,20-,22-,24-,25-,26-,28+,29+,30-,31+,32-/m0/s1

> <INCHI_KEY>
HHNWDULJBXVGDC-KLZLLWCWSA-N

> <FORMULA>
C32H48O5

> <MOLECULAR_WEIGHT>
512.731

> <EXACT_MASS>
512.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.45352117288915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
5.572093611000002

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.153482847481108

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6064665764125765

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
143.0384

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
    4.3974   -4.6396   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -4.8586    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -5.1216   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3643   -6.3251    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -4.4572    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0026    0.9969    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2088    3.8828   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    5.7174    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849    7.0701    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5131    5.7678    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1205    3.7612   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    2.2749   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    1.5350   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    0.3587   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.4076   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.3446    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.2174   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    1.1385    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -4.2919    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -3.2552    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -4.8677    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -4.2553    3.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -6.7492    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407   -6.9787    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -6.3547    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
  7  5  1  0
 30 18  1  0
  5  3  1  0
 22 21  1  0
  3  2  1  0
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 30 29  1  1
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 33 34  1  1
 33 32  1  0
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 32 31  1  0
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 22 23  1  0
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 16 17  1  6
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 11 12  1  0
 21 20  1  0
 12 14  2  0
 16 15  1  0
 12 13  1  0
 15 10  1  0
  3  4  2  0
 10  9  1  0
  2  1  2  3
  9 33  1  0
 24 25  2  0
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 26 66  1  0
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 34 76  1  0
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 13 48  1  0
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  8 43  1  0
  8 44  1  0
  8 45  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       4.397  -4.640  -0.332  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.151  -4.859   0.119  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.127  -5.122  -0.945  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.333  -5.983  -1.805  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.803  -4.328  -0.942  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.027  -4.698  -2.089  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.984  -2.785  -0.933  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.786  -2.351  -2.172  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.401  -2.057  -0.878  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.308  -2.459   0.335  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.520  -2.828   1.483  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.219  -3.396   2.508  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.313  -3.676   3.667  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.410  -3.669   2.492  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.160  -1.216   0.685  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.969  -0.236  -0.485  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.995  -0.648  -1.586  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.159   1.255  -0.094  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.613   1.636   0.215  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.707   3.095   0.651  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.393   4.021  -0.528  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.353   5.517  -0.144  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.612   5.988   0.584  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.135   6.328  -1.424  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.820   7.307  -1.718  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.953   5.930  -2.280  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.973   4.433  -2.563  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.097   3.650  -1.263  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.819   3.431  -0.497  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.512   2.222  -1.115  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.857   1.600  -2.350  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.189   0.221  -2.192  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.465  -0.490  -0.860  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.555   0.049   0.187  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.700  -4.891   1.562  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.696  -4.284   2.558  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.364  -6.325   1.982  0.00  0.00           C+0
HETATM   38  H   UNK     0       5.233  -4.457   0.334  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.628  -4.660  -1.395  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.238  -4.675  -0.073  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.449  -5.506  -2.452  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.570  -2.514  -0.048  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.671  -2.974  -2.328  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.159  -1.331  -2.061  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.181  -2.404  -3.082  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.930  -2.376  -1.786  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.938  -3.307   0.037  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.478  -2.922   3.724  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.890  -3.622   4.595  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.123  -4.670   3.560  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.836  -0.772   1.634  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.211  -1.497   0.826  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.001   0.031  -2.440  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.016  -0.657  -1.185  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.829  -1.655  -1.977  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.620   1.400   0.854  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.258   1.494  -0.660  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.003   0.997   1.016  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.033   3.285   1.495  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.726   3.280   1.010  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.209   3.883  -1.254  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.490   5.717   0.503  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.585   7.070   0.754  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.709   5.511   1.564  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.513   5.768   0.001  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.986   6.487  -3.222  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.041   6.219  -1.746  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.822   4.182  -3.210  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.065   4.179  -3.118  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.827   3.555   0.581  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.121   3.761  -0.931  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.092   2.275  -2.753  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.617   1.535  -3.139  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.888   0.359  -2.337  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.509  -0.408  -3.034  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.378  -0.345   1.192  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.581  -0.217  -0.086  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.547   1.139   0.262  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.788  -4.292   1.648  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.952  -3.255   2.282  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.621  -4.868   2.616  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.261  -4.255   3.564  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.572  -6.749   1.356  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.241  -6.979   1.907  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.013  -6.355   3.019  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    3   35    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6   40                                             
CONECT    6    5   41                                                       
CONECT    7    5    9    8   42                                             
CONECT    8    7   43   44   45                                             
CONECT    9   10   33   46    7                                             
CONECT   10   11   15    9   47                                             
CONECT   11   10   12                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12   48   49   50                                             
CONECT   14   12                                                            
CONECT   15   16   10   51   52                                             
CONECT   16   18   33   17   15                                             
CONECT   17   16   53   54   55                                             
CONECT   18   19   30   56   16                                             
CONECT   19   18   20   57   58                                             
CONECT   20   21   19   59   60                                             
CONECT   21   22   28   61   20                                             
CONECT   22   21   23   24   62                                             
CONECT   23   22   63   64   65                                             
CONECT   24   26   22   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27   66   67                                             
CONECT   27   28   26   68   69                                             
CONECT   28   27   21   29   30                                             
CONECT   29   30   28   70   71                                             
CONECT   30   18   29   31   28                                             
CONECT   31   30   32   72   73                                             
CONECT   32   33   31   74   75                                             
CONECT   33   34   32   16    9                                             
CONECT   34   33   76   77   78                                             
CONECT   35    2   36   37   79                                             
CONECT   36   35   80   81   82                                             
CONECT   37   35   83   84   85                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
(22R)-16b-Acetoxy-22-hydroxy-24-methylene-29-norcycloartane-3,23-dione	Generator
(22R)-16Β-acetoxy-22-hydroxy-24-methylene-29-norcycloartane-3,23-dione	Generator

Chemical Formula

C₃₂H₄₈O₅

Average Mass

512.7310 Da

Monoisotopic Mass

512.35017 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(=O)C(=C([H])[H])C([H])(C([H])([H])[H])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]

InChI Identifier

InChI=1S/C32H48O5/c1-17(2)18(3)27(35)28(36)20(5)26-24(37-21(6)33)15-30(8)25-10-9-22-19(4)23(34)11-12-31(22)16-32(25,31)14-13-29(26,30)7/h17,19-20,22,24-26,28,36H,3,9-16H2,1-2,4-8H3/t19-,20-,22-,24-,25-,26-,28+,29+,30-,31+,32-/m0/s1

InChI Key

HHNWDULJBXVGDC-KLZLLWCWSA-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	4.05	ALOGPS
logP	5.57	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.15	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.04 m³·mol⁻¹	ChemAxon
Polarizability	59.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57332374

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-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone (NP0036453)

MOL for NP0036453 (1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone)

3D MOL for NP0036453 (1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone)

3D SDF for NP0036453 (1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone)

3D-SDF for NP0036453 (1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone)

PDB for NP0036453 (1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone)

3D PDB for NP0036453 (1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone)

SMILES for NP0036453 (1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone)

INCHI for NP0036453 (1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone)

Structure for NP0036453 (1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone)

3D Structure for NP0036453 (1,2-dihydro-22-de-O-acetyl-26-deoxyneoboutomellerone)