NP-MRD: Showing NP-Card for Fomlactone B (NP0004896)

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Record Information

Version

2.0

Created at

2020-12-09 02:17:49 UTC

Updated at

2021-07-15 16:50:28 UTC

NP-MRD ID

NP0004896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fomlactone B

Provided By

NPAtlas

Description

(1'S,2S,3S,4S,5'R,7'R,10'S,13'R,17'R,18'R,21'R)-7'-hydroxy-1',3,4,6',6',10',17',21'-octamethyl-14'-oxaspiro[oxolane-2,15'-pentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]Henicosan]-2'(11')-en-5-one belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Fomlactone B is found in Fomes, Fomes cajanderi and Fomitopsis officinalis. Based on a literature review very few articles have been published on (1'S,2S,3S,4S,5'R,7'R,10'S,13'R,17'R,18'R,21'R)-7'-hydroxy-1',3,4,6',6',10',17',21'-octamethyl-14'-oxaspiro[oxolane-2,15'-pentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]Henicosan]-2'(11')-en-5-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117593D          

 83 88  0  0  0  0            999 V2000
    5.6736    3.4711   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.1605   -0.4126 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4719    1.0823   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    0.5629   -1.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    0.7696   -1.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    0.8243   -0.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9199   -0.2675    0.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7038   -1.6543   -0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3016   -2.6071    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.0080   -0.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8586   -3.3541   -0.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3322   -3.2731   -0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0091   -1.9155   -0.6347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2195   -1.8926   -2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -1.2824    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    0.0423   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.9277   -0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1575    0.2082   -0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1768    1.0205   -0.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -1.1164   -0.1592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0707   -1.0241    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    0.7516   -0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4672    1.8572    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    1.3157   -1.4324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1777    2.1156   -1.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2705    1.0839   -1.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4071   -1.7785   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0350    1.4764    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4967    2.4113   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    3.1034   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2482    0.7393    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8208   -1.2458   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9616    3.2384    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  1  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34  2  1  0  0  0  0
 19  6  1  0  0  0  0
 31 22  1  0  0  0  0
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  1 36  1  0  0  0  0
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  7 40  1  0  0  0  0
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M  END

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    5.6736    3.4711   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.1605   -0.4126 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4719    1.0823   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    0.5629   -1.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    0.7696   -1.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    0.8243   -0.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9199   -0.2675    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -1.6543   -0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3016   -2.6071    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.0080   -0.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8586   -3.3541   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0350    1.4764    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.4888   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.9710   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    2.4113   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    3.1034   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    2.3063    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886    1.2064   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    0.2967    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    0.7393    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.9403    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0523   -0.3070    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -1.3961    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208   -1.2458   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.8889   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -0.5273    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.7189    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -2.6873    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -2.7376   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    3.0011   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.8966    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    1.6062    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    3.2384    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 16 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 34  2  1  0
 19  6  1  0
 31 22  1  0
 20 10  1  0
 20 13  1  0
 33 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  7 40  1  0
  7 41  1  0
  8 42  1  6
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  6
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  6
 21 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  1
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  6
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  6
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END


  Mrv1652307012117593D          

 83 88  0  0  0  0            999 V2000
    5.6736    3.4711   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.1605   -0.4126 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4719    1.0823   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    0.5629   -1.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    0.7696   -1.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    0.8243   -0.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9199   -0.2675    0.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7038   -1.6543   -0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3016   -2.6071    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.0080   -0.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8586   -3.3541   -0.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3322   -3.2731   -0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0091   -1.9155   -0.6347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2195   -1.8926   -2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -1.2824    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    0.0423   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.9277   -0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1575    0.2082   -0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1768    1.0205   -0.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -1.1164   -0.1592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0707   -1.0241    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    0.7516   -0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4672    1.8572    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    1.3157   -1.4324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1777    2.1156   -1.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2958    1.4881   -0.5643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2705    1.0839   -1.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    0.4090    0.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1758    0.8711    1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280   -0.7058    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653   -0.2408    0.2215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2167   -1.1130    1.3282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1920   -2.0815    0.7481 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9981    2.1279    0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8450    2.1670    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821    4.3304   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669    3.6179   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542    3.3823   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272    2.0000    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -0.1466    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -0.1475    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -1.7785   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -3.6560    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -2.3768    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -2.3842    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -2.1277   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -4.1659   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -3.5327    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -4.1007   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -3.3785    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -1.8017   -2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -2.8212   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340   -1.0589   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    1.4196    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    1.7268   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    0.0259   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -1.8007    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -1.1564    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.0173    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    2.4692    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    2.5507    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    1.4764    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.4888   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.9710   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    2.4113   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    3.1034   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    2.3063    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886    1.2064   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    0.2967    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    0.7393    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.9403    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0523   -0.3070    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -1.3961    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208   -1.2458   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.8889   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -0.5273    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.7189    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -2.6873    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -2.7376   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    3.0011   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.8966    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    1.6062    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    3.2384    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34  2  1  0  0  0  0
 19  6  1  0  0  0  0
 31 22  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 33 15  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  1  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  6  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  6  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  6  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  1  0  0  0
 27 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  6  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  6  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004896

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O4/c1-17-16-31(19(3)18(2)26(33)35-31)34-25-15-22-21(29(7)14-11-20(17)30(25,29)8)9-10-23-27(4,5)24(32)12-13-28(22,23)6/h17-20,23-25,32H,9-16H2,1-8H3/t17-,18+,19+,20-,23+,24-,25-,28-,29+,30+,31+/m1/s1

> <INCHI_KEY>
LSGLUPXTGXDHCT-ZBAFWHTDSA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.721

> <EXACT_MASS>
484.355260026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.16234793057613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,3S,4S,5'R,7'R,10'S,13'R,17'R,18'R,21'R)-7'-hydroxy-1',3,4,6',6',10',17',21'-octamethyl-14'-oxaspiro[oxolane-2,15'-pentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan]-2'(11')-en-5-one

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
6.088859107999999

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378682292598

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068545929180807

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
137.67319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,3S,4S,5'R,7'R,10'S,13'R,17'R,18'R,21'R)-7'-hydroxy-1',3,4,6',6',10',17',21'-octamethyl-14'-oxaspiro[oxolane-2,15'-pentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan]-2'(11')-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    5.6736    3.4711   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.1605   -0.4126 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4719    1.0823   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    0.5629   -1.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    0.7696   -1.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    0.8243   -0.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9199   -0.2675    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -1.6543   -0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3016   -2.6071    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.0080   -0.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8586   -3.3541   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0581    0.9277   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.2082   -0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1768    1.0205   -0.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0707   -1.0241    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    0.7516   -0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4672    1.8572    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    1.3157   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    2.1156   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958    1.4881   -0.5643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2705    1.0839   -1.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    0.4090    0.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1758    0.8711    1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280   -0.7058    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653   -0.2408    0.2215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2167   -1.1130    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -2.0815    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    2.1279    0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8450    2.1670    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821    4.3304   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669    3.6179   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542    3.3823   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272    2.0000    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -0.1466    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -0.1475    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -1.7785   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -3.6560    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -2.3768    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -2.3842    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -2.1277   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -4.1659   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -3.5327    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -4.1007   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -3.3785    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -1.8017   -2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -2.8212   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340   -1.0589   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    1.4196    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    1.7268   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    0.0259   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -1.8007    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -1.1564    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.0173    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    2.4692    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    2.5507    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    1.4764    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.4888   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.9710   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    2.4113   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    3.1034   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    2.3063    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886    1.2064   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    0.2967    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    0.7393    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.9403    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0523   -0.3070    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -1.3961    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208   -1.2458   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.8889   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -0.5273    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.7189    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -2.6873    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -2.7376   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    3.0011   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.8966    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    1.6062    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    3.2384    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 16 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 34  2  1  0
 19  6  1  0
 31 22  1  0
 20 10  1  0
 20 13  1  0
 33 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  7 40  1  0
  7 41  1  0
  8 42  1  6
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  6
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  6
 21 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  1
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  6
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  6
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.674   3.471  -1.134  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.422   2.160  -0.413  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.472   1.082  -1.419  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.551   0.563  -1.870  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.182   0.770  -1.752  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.420   0.824  -0.531  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.920  -0.268   0.338  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.704  -1.654  -0.174  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.302  -2.607   0.874  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.339  -2.008  -0.569  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.859  -3.354  -0.016  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.332  -3.273  -0.071  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.009  -1.916  -0.635  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.220  -1.893  -2.090  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.169  -1.282   0.025  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.240   0.042  -0.083  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.058   0.928  -0.211  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.157   0.208  -0.820  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.177   1.020  -0.797  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.226  -1.116  -0.159  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.071  -1.024   1.357  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.573   0.752  -0.080  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.467   1.857   0.920  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.928   1.316  -1.432  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.178   2.116  -1.281  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.296   1.488  -0.564  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.271   1.084  -1.511  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.987   0.409   0.405  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.176   0.871   1.848  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.028  -0.706   0.189  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.665  -0.241   0.222  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.217  -1.113   1.328  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.192  -2.082   0.748  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.998   2.128   0.054  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.845   2.167   1.542  0.00  0.00           C+0
HETATM   36  H   UNK     0       5.182   4.330  -0.601  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.767   3.618  -1.216  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.254   3.382  -2.147  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.127   2.000   0.427  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.051  -0.147   0.339  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.685  -0.148   1.425  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.407  -1.779  -1.055  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.226  -3.656   0.563  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.408  -2.377   0.872  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.961  -2.384   1.886  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.287  -2.128  -1.670  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.162  -4.166  -0.717  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.237  -3.533   0.992  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.105  -4.101  -0.651  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.008  -3.378   0.977  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.616  -1.802  -2.764  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.776  -2.821  -2.374  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.934  -1.059  -2.357  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.206   1.420   0.746  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.304   1.727  -0.938  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.841   0.026  -1.892  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.638  -1.801   1.888  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.007  -1.156   1.671  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.318   0.017   1.720  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.354   2.469   1.046  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.663   2.551   0.530  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.035   1.476   1.887  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.025   0.489  -2.173  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.134   1.971  -1.786  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.497   2.411  -2.325  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.878   3.103  -0.819  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.826   2.306   0.014  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.189   1.206  -1.142  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.960   0.297   2.381  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.248   0.739   2.446  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.540   1.940   1.878  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.052  -0.307   0.254  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.897  -1.396   1.052  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.821  -1.246  -0.742  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.746  -0.889  -0.702  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.654  -0.527   2.108  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.021  -1.719   1.788  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.825  -2.687   1.569  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.691  -2.738  -0.020  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.427   3.001  -0.357  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.807   1.897   1.804  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.613   1.606   2.089  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.962   3.238   1.861  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   34   39                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   34   19                                             
CONECT    7    6    8   40   41                                             
CONECT    8    7    9   10   42                                             
CONECT    9    8   43   44   45                                             
CONECT   10    8   11   20   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   49   50                                             
CONECT   13   12   14   15   20                                             
CONECT   14   13   51   52   53                                             
CONECT   15   13   16   33                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   54   55                                             
CONECT   18   17   19   20   56                                             
CONECT   19   18    6                                                       
CONECT   20   18   21   10   13                                             
CONECT   21   20   57   58   59                                             
CONECT   22   16   23   24   31                                             
CONECT   23   22   60   61   62                                             
CONECT   24   22   25   63   64                                             
CONECT   25   24   26   65   66                                             
CONECT   26   25   27   28   67                                             
CONECT   27   26   68                                                       
CONECT   28   26   29   30   31                                             
CONECT   29   28   69   70   71                                             
CONECT   30   28   72   73   74                                             
CONECT   31   28   32   22   75                                             
CONECT   32   31   33   76   77                                             
CONECT   33   32   15   78   79                                             
CONECT   34    6   35    2   80                                             
CONECT   35   34   81   82   83                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

RDKit          3D

83 88  0  0  0  0  0  0  0  0999 V2000
    5.6736    3.4711   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₄

Average Mass

484.7210 Da

Monoisotopic Mass

484.35526 Da

IUPAC Name

(1'S,2S,3S,4S,5'R,7'R,10'S,13'R,17'R,18'R,21'R)-7'-hydroxy-1',3,4,6',6',10',17',21'-octamethyl-14'-oxaspiro[oxolane-2,15'-pentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan]-2'(11')-en-5-one

Traditional Name

(1'S,2S,3S,4S,5'R,7'R,10'S,13'R,17'R,18'R,21'R)-7'-hydroxy-1',3,4,6',6',10',17',21'-octamethyl-14'-oxaspiro[oxolane-2,15'-pentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan]-2'(11')-en-5-one

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H](C)[C@]2(C[C@@H](C)[C@H]3CC[C@@]4(C)C5=C(C[C@@H](O2)[C@]34C)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC5)OC1=O

InChI Identifier

InChI=1S/C31H48O4/c1-17-16-31(19(3)18(2)26(33)35-31)34-25-15-22-21(29(7)14-11-20(17)30(25,29)8)9-10-23-27(4,5)24(32)12-13-28(22,23)6/h17-20,23-25,32H,9-16H2,1-8H3/t17-,18+,19+,20-,23+,24-,25-,28-,29+,30+,31+/m1/s1

InChI Key

LSGLUPXTGXDHCT-ZBAFWHTDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fomes	NPAtlas	14510609
Fomes cajanderi	Fungi	KNApSAcK
Fomitopsis officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Triterpenoid
Withanolide-skeleton
3-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
Ketal
Oxepane
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.98	ALOGPS
logP	6.09	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	137.67 m³·mol⁻¹	ChemAxon
Polarizability	57.16 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014586

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10001646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11826996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fomlactone B (NP0004896)

MOL for NP0004896 (Fomlactone B)

3D MOL for NP0004896 (Fomlactone B)

3D SDF for NP0004896 (Fomlactone B)

3D-SDF for NP0004896 (Fomlactone B)

PDB for NP0004896 (Fomlactone B)

3D PDB for NP0004896 (Fomlactone B)

SMILES for NP0004896 (Fomlactone B)

INCHI for NP0004896 (Fomlactone B)

Structure for NP0004896 (Fomlactone B)

3D Structure for NP0004896 (Fomlactone B)