NP-MRD: Showing NP-Card for swietmanin A (NP0038794)

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Record Information

Version

2.0

Created at

2021-06-20 21:23:38 UTC

Updated at

2021-06-30 00:11:46 UTC

NP-MRD ID

NP0038794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

swietmanin A

Provided By

JEOL Database JEOL Logo

Description

Swietmanin A belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. swietmanin A is found in Swietenia mahagoni. swietmanin A was first documented in 2009 (Lin, B.-D.., et al.). Based on a literature review very few articles have been published on Swietmanin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123233D          

 85 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.1821   -0.6023    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.3614    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -0.6069   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -2.4944   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -3.9659   -5.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -2.6401   -5.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -4.2680   -5.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -1.0031   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.0952   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    0.9838   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    2.0967   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    1.9126    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    1.4862   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.0925    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    2.5771    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -1.4574    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    0.3483    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3703   -1.5175    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -3.2497   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -3.5768   -3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -2.3030   -3.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -3.7834   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 18 19  2  0
 10  7  1  0
 20 19  1  0
 42 43  2  0
 31 32  2  0
 40 42  1  0
 27 28  1  6
 40 20  1  0
 21 22  1  0
 27 34  1  0
 29 76  1  6
 29 30  1  0
  6  5  1  0
 40 41  1  6
 30 31  1  0
 17 64  1  6
 31 33  1  0
 10 11  1  0
 33 34  1  0
  7  8  1  1
 35 36  1  0
  7  9  1  0
 11 12  1  0
 20 21  1  0
 12 13  2  0
 19 29  1  0
 12 14  1  0
 27 26  1  0
 14 15  1  0
 26 21  1  0
 14 16  1  0
 36 37  2  0
  5  3  1  0
 37 38  1  0
  3  2  1  0
 38 39  1  0
  3  4  2  0
 39 35  2  0
  2  1  1  0
 34 35  1  0
 27 29  1  0
 22 23  1  0
 40  6  1  0
 23 24  1  0
 17 18  1  0
 23 25  2  0
 17 10  1  0
 20 66  1  6
 17 42  1  0
 18 65  1  0
 26 71  1  0
 26 72  1  0
 21 67  1  1
 30 77  1  0
 30 78  1  0
 34 79  1  6
 36 80  1  0
 37 81  1  0
 39 82  1  0
  6 49  1  1
 10 56  1  1
 28 73  1  0
 28 74  1  0
 28 75  1  0
  5 47  1  0
  5 48  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 14 57  1  6
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
M  END


  Mrv1652306202123233D          

 85 89  0  0  0  0            999 V2000
   -2.4658   -7.0696    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -6.5381   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -5.2055   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -4.4878    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -4.7221   -1.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5928   -3.4575   -0.5926 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8396   -3.7902    0.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4558   -4.7757    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -4.4832   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -2.4491    0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6241   -2.1925    2.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -1.4098    3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -0.8953    2.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -1.2844    4.3497 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4669   -2.5489    5.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -0.0485    5.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -1.2200    0.0368 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0752   -0.3189    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.2577   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -1.2169   -1.8059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5970   -1.7083   -2.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7313   -2.2088   -3.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -3.1836   -3.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -3.5328   -5.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -3.7159   -2.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -0.5858   -1.8627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5319    0.2254   -0.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5771    1.3699   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.8161   -0.4577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0120    1.6932    0.7922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4284    0.9689    2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    1.2053    3.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    0.1510    1.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -0.6120    0.7391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1581   -1.1946    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.6108    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322   -1.5106    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038   -2.6166    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -2.4285    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -2.4072   -1.7527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1410   -3.0562   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -1.6843   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -1.4641   -2.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -6.9583    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -8.1357    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -6.5809    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -5.5370   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -4.5244   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -2.9397    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -5.7786    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -4.4382    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6604   -5.4191   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -3.8662   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -4.7389    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -2.6157    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.1588    4.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -2.4847    6.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -3.4308    4.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -2.7163    5.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -0.1227    5.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    0.8541    4.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    0.0829    6.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -0.6023    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.3614    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -0.6069   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -2.4944   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -3.9659   -5.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -2.6401   -5.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -4.2680   -5.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -1.0031   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.0952   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    0.9838   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    2.0967   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    1.9126    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    1.4862   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.0925    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    2.5771    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -1.4574    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    0.3483    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3703   -1.5175    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -3.2497   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -3.5768   -3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -2.3030   -3.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -3.7834   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 18 19  2  0  0  0  0
 10  7  1  0  0  0  0
 20 19  1  0  0  0  0
 42 43  2  0  0  0  0
 31 32  2  0  0  0  0
 40 42  1  0  0  0  0
 27 28  1  6  0  0  0
 40 20  1  0  0  0  0
 21 22  1  0  0  0  0
 27 34  1  0  0  0  0
 29 76  1  6  0  0  0
 29 30  1  0  0  0  0
  6  5  1  0  0  0  0
 40 41  1  6  0  0  0
 30 31  1  0  0  0  0
 17 64  1  6  0  0  0
 31 33  1  0  0  0  0
 10 11  1  0  0  0  0
 33 34  1  0  0  0  0
  7  8  1  1  0  0  0
 35 36  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 20 21  1  0  0  0  0
 12 13  2  0  0  0  0
 19 29  1  0  0  0  0
 12 14  1  0  0  0  0
 27 26  1  0  0  0  0
 14 15  1  0  0  0  0
 26 21  1  0  0  0  0
 14 16  1  0  0  0  0
 36 37  2  0  0  0  0
  5  3  1  0  0  0  0
 37 38  1  0  0  0  0
  3  2  1  0  0  0  0
 38 39  1  0  0  0  0
  3  4  2  0  0  0  0
 39 35  2  0  0  0  0
  2  1  1  0  0  0  0
 34 35  1  0  0  0  0
 27 29  1  0  0  0  0
 22 23  1  0  0  0  0
 40  6  1  0  0  0  0
 23 24  1  0  0  0  0
 17 18  1  0  0  0  0
 23 25  2  0  0  0  0
 17 10  1  0  0  0  0
 20 66  1  6  0  0  0
 17 42  1  0  0  0  0
 18 65  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 21 67  1  1  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 34 79  1  6  0  0  0
 36 80  1  0  0  0  0
 37 81  1  0  0  0  0
 39 82  1  0  0  0  0
  6 49  1  1  0  0  0
 10 56  1  1  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 14 57  1  6  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])([H])[C@@]2([H])C3=C([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O10/c1-16(2)30(38)43-29-20-11-19-21-12-25(36)42-28(18-9-10-40-15-18)32(21,6)14-22(41-17(3)34)26(19)33(7,27(20)37)23(31(29,4)5)13-24(35)39-8/h9-11,15-16,20-23,26,28-29H,12-14H2,1-8H3/t20-,21+,22-,23+,26-,28+,29-,32-,33+/m1/s1

> <INCHI_KEY>
ROCPSWBBLOSTQC-ZINDYMPQSA-N

> <FORMULA>
C33H42O10

> <MOLECULAR_WEIGHT>
598.689

> <EXACT_MASS>
598.277797552

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.734262211761134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,5R,6R,10S,13S,14R,16S)-3-(acetyloxy)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-11-en-14-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.897902723333333

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.22540320940529

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888700348364917

> <JCHEM_POLAR_SURFACE_AREA>
135.41

> <JCHEM_REFRACTIVITY>
152.02679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,5R,6R,10S,13S,14R,16S)-3-(acetyloxy)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-11-en-14-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -2.4658   -7.0696    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -6.5381   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -5.2055   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3037   -0.6108    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322   -1.5106    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8106   -4.7389    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -2.6157    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.1588    4.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -2.4847    6.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -3.4308    4.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -2.7163    5.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -0.1227    5.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    0.8541    4.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    0.0829    6.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -0.6023    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.3614    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -0.6069   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -2.4944   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -3.9659   -5.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -2.6401   -5.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -4.2680   -5.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -1.0031   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.0952   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    0.9838   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    2.0967   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    1.9126    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    1.4862   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.0925    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    2.5771    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -1.4574    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    0.3483    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3703   -1.5175    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -3.2497   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -3.5768   -3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -2.3030   -3.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -3.7834   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 18 19  2  0
 10  7  1  0
 20 19  1  0
 42 43  2  0
 31 32  2  0
 40 42  1  0
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 27 34  1  0
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 31 33  1  0
 10 11  1  0
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  7  8  1  1
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 14 16  1  0
 36 37  2  0
  5  3  1  0
 37 38  1  0
  3  2  1  0
 38 39  1  0
  3  4  2  0
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 34 35  1  0
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 30 78  1  0
 34 79  1  6
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  6 49  1  1
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 28 73  1  0
 28 74  1  0
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  5 47  1  0
  5 48  1  0
  8 50  1  0
  8 51  1  0
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  1 44  1  0
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 41 83  1  0
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 24 68  1  0
 24 69  1  0
 24 70  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      -2.466  -7.070   0.553  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.439  -6.538  -0.285  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.224  -5.205  -0.114  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.819  -4.488   0.678  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.166  -4.722  -1.087  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.593  -3.458  -0.593  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.840  -3.790   0.328  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.456  -4.776   1.463  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.988  -4.483  -0.449  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.371  -2.449   0.970  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.624  -2.192   2.187  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.236  -1.410   3.123  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.336  -0.895   2.979  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.355  -1.284   4.350  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.467  -2.549   5.192  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.733  -0.049   5.160  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.284  -1.220   0.037  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.075  -0.319   0.217  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.003  -0.258  -0.597  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.136  -1.217  -1.806  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.597  -1.708  -2.008  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.731  -2.209  -3.358  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.660  -3.184  -3.562  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.729  -3.533  -5.016  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.327  -3.716  -2.688  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.629  -0.586  -1.863  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.532   0.225  -0.553  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.577   1.370  -0.671  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.100   0.816  -0.458  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.012   1.693   0.792  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.428   0.969   2.042  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.904   1.205   3.125  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.497   0.151   1.942  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.774  -0.612   0.739  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.158  -1.195   0.845  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.304  -0.611   1.466  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.332  -1.511   1.326  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.904  -2.617   0.670  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.588  -2.429   0.394  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.920  -2.407  -1.753  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.141  -3.056  -3.135  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.221  -1.684  -1.390  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.130  -1.464  -2.188  0.00  0.00           O+0
HETATM   44  H   UNK     0      -2.194  -6.958   1.608  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.566  -8.136   0.332  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.423  -6.581   0.345  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.530  -5.537  -1.304  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.726  -4.524  -2.001  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.095  -2.940   0.089  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.244  -5.779   1.077  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.574  -4.438   2.017  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.277  -4.880   2.182  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.660  -5.419  -0.912  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.423  -3.866  -1.236  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.811  -4.739   0.231  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.422  -2.616   1.244  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.320  -1.159   4.010  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.830  -2.485   6.080  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.159  -3.431   4.620  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.498  -2.716   5.522  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.754  -0.123   5.552  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.682   0.854   4.542  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.053   0.083   6.009  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.182  -0.602   0.158  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.195   0.361   1.057  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.121  -0.607  -2.687  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.830  -2.494  -1.287  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.779  -3.966  -5.338  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.963  -2.640  -5.602  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.523  -4.268  -5.175  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.637  -1.003  -1.983  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.516   0.095  -2.720  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.560   0.984  -0.966  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.279   2.097  -1.435  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.717   1.913   0.269  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.948   1.486  -1.317  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.001   2.092   0.926  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.653   2.577   0.700  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.075  -1.457   0.777  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.363   0.348   1.962  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.370  -1.518   1.627  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.104  -3.250  -0.118  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.267  -3.577  -3.525  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.412  -2.303  -3.885  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.960  -3.783  -3.105  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   47   48                                             
CONECT    6    7    5   40   49                                             
CONECT    7    6   10    8    9                                             
CONECT    8    7   50   51   52                                             
CONECT    9    7   53   54   55                                             
CONECT   10    7   11   17   56                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   57                                             
CONECT   15   14   58   59   60                                             
CONECT   16   14   61   62   63                                             
CONECT   17   64   18   10   42                                             
CONECT   18   19   17   65                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   40   21   66                                             
CONECT   21   22   20   26   67                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   68   69   70                                             
CONECT   25   23                                                            
CONECT   26   27   21   71   72                                             
CONECT   27   28   34   26   29                                             
CONECT   28   27   73   74   75                                             
CONECT   29   76   30   19   27                                             
CONECT   30   29   31   77   78                                             
CONECT   31   32   30   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   27   33   35   79                                             
CONECT   35   36   39   34                                                  
CONECT   36   35   37   80                                                  
CONECT   37   36   38   81                                                  
CONECT   38   37   39                                                       
CONECT   39   38   35   82                                                  
CONECT   40   42   20   41    6                                             
CONECT   41   40   83   84   85                                             
CONECT   42   43   40   17                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   39                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
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

Not Available

Chemical Formula

C₃₃H₄₂O₁₀

Average Mass

598.6890 Da

Monoisotopic Mass

598.27780 Da

IUPAC Name

(1S,2S,3R,5R,6R,10S,13S,14R,16S)-3-(acetyloxy)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-11-en-14-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])([H])[C@@]2([H])C3=C([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H42O10/c1-16(2)30(38)43-29-20-11-19-21-12-25(36)42-28(18-9-10-40-15-18)32(21,6)14-22(41-17(3)34)26(19)33(7,27(20)37)23(31(29,4)5)13-24(35)39-8/h9-11,15-16,20-23,26,28-29H,12-14H2,1-8H3/t20-,21+,22-,23+,26-,28+,29-,32-,33+/m1/s1

InChI Key

ROCPSWBBLOSTQC-ZINDYMPQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Swietenia mahagoni	JEOL database	Lin, B.-D.., et al, J. Nat. Prod. 72, 2084 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.62	ALOGPS
logP	3.9	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	135.41 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	152.03 m³·mol⁻¹	ChemAxon
Polarizability	61.73 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

24665103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44613294

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, B.-D.., et al. (2009). Lin, B.-D.., et al, J. Nat. Prod. 72, 2084 (2009). J. Nat. Prod..

Showing NP-Card for swietmanin A (NP0038794)

MOL for NP0038794 (swietmanin A)

3D MOL for NP0038794 (swietmanin A)

3D SDF for NP0038794 (swietmanin A)

3D-SDF for NP0038794 (swietmanin A)

PDB for NP0038794 (swietmanin A)

3D PDB for NP0038794 (swietmanin A)

SMILES for NP0038794 (swietmanin A)

INCHI for NP0038794 (swietmanin A)

Structure for NP0038794 (swietmanin A)

3D Structure for NP0038794 (swietmanin A)