NP-MRD: Showing NP-Card for caesalminaxin I (NP0042990)

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Record Information

Version

1.0

Created at

2021-06-21 00:30:43 UTC

Updated at

2021-06-30 00:18:25 UTC

NP-MRD ID

NP0042990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalminaxin I

Provided By

JEOL Database JEOL Logo

Description

(1S,2S,3S,7R,8S,9R,10S,11S,14S,16R)-3,9-bis(acetyloxy)-7-hydroxy-11,14,16-trimethoxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadec-12-en-8-yl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. caesalminaxin I is found in Caesalpinia minax. It was first documented in 2013 (Zheng, Y., et al.). Based on a literature review very few articles have been published on (1S,2S,3S,7R,8S,9R,10S,11S,14S,16R)-3,9-bis(acetyloxy)-7-hydroxy-11,14,16-trimethoxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadec-12-en-8-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102303D          

 84 87  0  0  0  0            999 V2000
    5.1061    1.7157    5.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    0.6414    4.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719    0.6133    4.7002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0838   -0.6078    3.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -0.2832    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.1380    1.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0196   -1.0592    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -2.4927    2.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -3.3223    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.6419    1.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5578    0.9065    1.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1464    1.6186    2.3117 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5964    1.2028    2.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4053    1.7221    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    1.7076    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    1.7153    3.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    1.4091    0.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8670    1.1248    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    2.9614    0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1975    3.2974   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    4.5087   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    4.6611   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    5.3504    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    3.4853   -0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5111    2.8226   -1.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5926    1.2713   -1.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6781    0.8336   -2.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    0.8612   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.6674   -0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2065    0.8488   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.8726   -0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6769   -1.5800   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.6657   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -3.3132   -2.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -3.0655   -0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -1.4372    0.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2963   -2.7706    0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -3.8367   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -5.1041    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -3.7937   -1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    1.6202    6.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    2.6787    5.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    1.6765    6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    0.6197    5.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -1.6046    4.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.1925    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -1.8510   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.1042   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -4.2135    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -3.6513    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -2.8258    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -0.8904    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    1.1598    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    1.4110    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.7051    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    2.3938    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163    2.0561    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    0.6991    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.0674    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    1.4595    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.6616    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    3.4611    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    3.8799   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    5.6351   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    4.6090   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    4.5648   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    3.3569    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    3.1280   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    3.2350   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    1.4161   -3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -0.2111   -3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.9902   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    1.1799   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.2229   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308    1.3183    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.8012   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -1.0842    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -3.5226   -3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -2.6636   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -4.2627   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.4885   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -5.0884    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -5.9549    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -5.2211    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 52  1  1  0  0  0
 11 10  1  0  0  0  0
 26 27  1  6  0  0  0
 17 19  1  0  0  0  0
 17 18  1  1  0  0  0
 11 12  1  0  0  0  0
 10  6  1  0  0  0  0
 13 12  1  0  0  0  0
  5  6  1  0  0  0  0
 17 29  1  0  0  0  0
 36 37  1  0  0  0  0
  6  7  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  1  6  0  0  0
 33 34  1  0  0  0  0
 24 25  1  0  0  0  0
 33 35  2  0  0  0  0
 13  5  1  0  0  0  0
 26 28  1  0  0  0  0
 24 19  1  0  0  0  0
 31 32  1  0  0  0  0
 25 26  1  0  0  0  0
 11 53  1  6  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
  3 16  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 13 14  1  6  0  0  0
 19 20  1  0  0  0  0
 14 15  1  0  0  0  0
 29 31  1  0  0  0  0
 37 38  1  0  0  0  0
 20 21  1  0  0  0  0
 38 39  1  0  0  0  0
 31 36  1  0  0  0  0
 38 40  2  0  0  0  0
 21 22  1  0  0  0  0
  6  8  1  1  0  0  0
 36 10  1  0  0  0  0
  3  2  1  0  0  0  0
 21 23  2  0  0  0  0
  2  1  1  0  0  0  0
 26 29  1  0  0  0  0
  8  9  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
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 25 69  1  0  0  0  0
 19 62  1  1  0  0  0
 31 77  1  1  0  0  0
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M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    5.1061    1.7157    5.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    0.6414    4.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719    0.6133    4.7002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0838   -0.6078    3.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -0.2832    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.1380    1.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0196   -1.0592    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -2.4927    2.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -3.3223    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.6419    1.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5578    0.9065    1.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1464    1.6186    2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.2028    2.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4053    1.7221    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    1.7076    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    1.7153    3.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    1.4091    0.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8670    1.1248    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    2.9614    0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1975    3.2974   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    4.5087   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    4.6611   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    5.3504    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    3.4853   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    2.8226   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926    1.2713   -1.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6781    0.8336   -2.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    0.8612   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.6674   -0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2065    0.8488   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.8726   -0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6769   -1.5800   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.6657   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -3.3132   -2.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -3.0655   -0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -1.4372    0.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2963   -2.7706    0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -3.8367   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -5.1041    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -3.7937   -1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    1.6202    6.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    2.6787    5.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    1.6765    6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    0.6197    5.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -1.6046    4.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.1925    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -1.8510   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.1042   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -4.2135    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -3.6513    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -2.8258    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -0.8904    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    1.1598    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    1.4110    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.7051    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    2.3938    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163    2.0561    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    0.6991    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.0674    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    1.4595    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.6616    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    3.4611    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    3.8799   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    5.6351   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    4.6090   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    4.5648   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    3.3569    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    3.1280   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    3.2350   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    1.4161   -3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -0.2111   -3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.9902   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    1.1799   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.2229   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308    1.3183    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.8012   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -1.0842    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -3.5226   -3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -2.6636   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -4.2627   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.4885   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -5.0884    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -5.9549    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -5.2211    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 52  1  1
 11 10  1  0
 26 27  1  6
 17 19  1  0
 17 18  1  1
 11 12  1  0
 10  6  1  0
 13 12  1  0
  5  6  1  0
 17 29  1  0
 36 37  1  0
  6  7  1  0
 32 33  1  0
 29 30  1  6
 33 34  1  0
 24 25  1  0
 33 35  2  0
 13  5  1  0
 26 28  1  0
 24 19  1  0
 31 32  1  0
 25 26  1  0
 11 53  1  6
  5  4  2  0
  4  3  1  0
  3 16  1  0
 16 13  1  0
 17 11  1  0
 13 14  1  6
 19 20  1  0
 14 15  1  0
 29 31  1  0
 37 38  1  0
 20 21  1  0
 38 39  1  0
 31 36  1  0
 38 40  2  0
 21 22  1  0
  6  8  1  1
 36 10  1  0
  3  2  1  0
 21 23  2  0
  2  1  1  0
 26 29  1  0
  8  9  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 19 62  1  1
 31 77  1  1
 36 81  1  6
 27 70  1  0
 27 71  1  0
 27 72  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 30 76  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 12 54  1  0
 12 55  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
  4 45  1  0
  3 44  1  1
 15 56  1  0
 15 57  1  0
 15 58  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
M  END


  Mrv1652306212102303D          

 84 87  0  0  0  0            999 V2000
    5.1061    1.7157    5.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    0.6414    4.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719    0.6133    4.7002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0838   -0.6078    3.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -0.2832    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.1380    1.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0196   -1.0592    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -2.4927    2.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -3.3223    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.6419    1.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5578    0.9065    1.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1464    1.6186    2.3117 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5964    1.2028    2.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4053    1.7221    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    1.7076    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    1.7153    3.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    1.4091    0.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8670    1.1248    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    2.9614    0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1975    3.2974   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    4.5087   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    4.6611   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    5.3504    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    3.4853   -0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5111    2.8226   -1.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5926    1.2713   -1.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6781    0.8336   -2.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    0.8612   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.6674   -0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2065    0.8488   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.8726   -0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6769   -1.5800   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.6657   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -3.3132   -2.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -3.0655   -0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -1.4372    0.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2963   -2.7706    0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -3.8367   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -5.1041    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -3.7937   -1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    1.6202    6.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    2.6787    5.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    1.6765    6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    0.6197    5.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -1.6046    4.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.1925    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -1.8510   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.1042   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -4.2135    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -3.6513    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -2.8258    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -0.8904    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    1.1598    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    1.4110    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.7051    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    2.3938    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163    2.0561    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    0.6991    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.0674    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    1.4595    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.6616    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    3.4611    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    3.8799   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    5.6351   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    4.6090   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    4.5648   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    3.3569    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    3.1280   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    3.2350   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    1.4161   -3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -0.2111   -3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.9902   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    1.1799   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.2229   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308    1.3183    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.8012   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -1.0842    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -3.5226   -3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -2.6636   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -4.2627   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.4885   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -5.0884    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -5.9549    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -5.2211    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 52  1  1  0  0  0
 11 10  1  0  0  0  0
 26 27  1  6  0  0  0
 17 19  1  0  0  0  0
 17 18  1  1  0  0  0
 11 12  1  0  0  0  0
 10  6  1  0  0  0  0
 13 12  1  0  0  0  0
  5  6  1  0  0  0  0
 17 29  1  0  0  0  0
 36 37  1  0  0  0  0
  6  7  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  1  6  0  0  0
 33 34  1  0  0  0  0
 24 25  1  0  0  0  0
 33 35  2  0  0  0  0
 13  5  1  0  0  0  0
 26 28  1  0  0  0  0
 24 19  1  0  0  0  0
 31 32  1  0  0  0  0
 25 26  1  0  0  0  0
 11 53  1  6  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
  3 16  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 13 14  1  6  0  0  0
 19 20  1  0  0  0  0
 14 15  1  0  0  0  0
 29 31  1  0  0  0  0
 37 38  1  0  0  0  0
 20 21  1  0  0  0  0
 38 39  1  0  0  0  0
 31 36  1  0  0  0  0
 38 40  2  0  0  0  0
 21 22  1  0  0  0  0
  6  8  1  1  0  0  0
 36 10  1  0  0  0  0
  3  2  1  0  0  0  0
 21 23  2  0  0  0  0
  2  1  1  0  0  0  0
 26 29  1  0  0  0  0
  8  9  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 19 62  1  1  0  0  0
 31 77  1  1  0  0  0
 36 81  1  6  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 30 76  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
  4 45  1  0  0  0  0
  3 44  1  1  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@]([H])(C([H])([H])[C@@]4(OC([H])([H])[H])O[C@]([H])(OC([H])([H])[H])C([H])=C4[C@]3(OC([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O11/c1-15(30)37-20-11-12-25(4,5)29(33)24(39-17(3)32)23(38-16(2)31)22-18(26(20,29)6)14-28(36-10)19(27(22,7)35-9)13-21(34-8)40-28/h13,18,20-24,33H,11-12,14H2,1-10H3/t18-,20-,21-,22-,23+,24-,26-,27+,28+,29+/m0/s1

> <INCHI_KEY>
VIVGKXBRHIGLTP-XGYIXMHBSA-N

> <FORMULA>
C29H44O11

> <MOLECULAR_WEIGHT>
568.66

> <EXACT_MASS>
568.288362237

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.29789594214751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,7R,8S,9R,10S,11S,14S,16R)-3,8-bis(acetyloxy)-7-hydroxy-11,14,16-trimethoxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-9-yl acetate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.7849659599999972

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.011004824045248

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6687864899626073

> <JCHEM_POLAR_SURFACE_AREA>
136.05

> <JCHEM_REFRACTIVITY>
139.78470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,7R,8S,9R,10S,11S,14S,16R)-3,8-bis(acetyloxy)-7-hydroxy-11,14,16-trimethoxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    5.1061    1.7157    5.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    0.6414    4.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719    0.6133    4.7002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0838   -0.6078    3.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -0.2832    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.1380    1.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0196   -1.0592    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -2.4927    2.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -3.3223    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.6419    1.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5578    0.9065    1.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1464    1.6186    2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.2028    2.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4053    1.7221    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    1.7076    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    1.7153    3.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    1.4091    0.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8670    1.1248    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    2.9614    0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1975    3.2974   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    4.5087   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    4.6611   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    5.3504    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    3.4853   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    2.8226   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926    1.2713   -1.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6781    0.8336   -2.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    0.8612   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.6674   -0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2065    0.8488   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.8726   -0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6769   -1.5800   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.6657   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -3.3132   -2.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -3.0655   -0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -1.4372    0.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2963   -2.7706    0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -3.8367   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -5.1041    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -3.7937   -1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    1.6202    6.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    2.6787    5.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    1.6765    6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    0.6197    5.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -1.6046    4.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.1925    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -1.8510   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.1042   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -4.2135    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -3.6513    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -2.8258    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -0.8904    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    1.1598    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    1.4110    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.7051    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    2.3938    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163    2.0561    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    0.6991    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.0674    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    1.4595    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.6616    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    3.4611    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    3.8799   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    5.6351   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    4.6090   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    4.5648   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    3.3569    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    3.1280   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    3.2350   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    1.4161   -3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -0.2111   -3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.9902   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    1.1799   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.2229   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308    1.3183    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.8012   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -1.0842    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -3.5226   -3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -2.6636   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -4.2627   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.4885   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -5.0884    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -5.9549    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -5.2211    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 52  1  1
 11 10  1  0
 26 27  1  6
 17 19  1  0
 17 18  1  1
 11 12  1  0
 10  6  1  0
 13 12  1  0
  5  6  1  0
 17 29  1  0
 36 37  1  0
  6  7  1  0
 32 33  1  0
 29 30  1  6
 33 34  1  0
 24 25  1  0
 33 35  2  0
 13  5  1  0
 26 28  1  0
 24 19  1  0
 31 32  1  0
 25 26  1  0
 11 53  1  6
  5  4  2  0
  4  3  1  0
  3 16  1  0
 16 13  1  0
 17 11  1  0
 13 14  1  6
 19 20  1  0
 14 15  1  0
 29 31  1  0
 37 38  1  0
 20 21  1  0
 38 39  1  0
 31 36  1  0
 38 40  2  0
 21 22  1  0
  6  8  1  1
 36 10  1  0
  3  2  1  0
 21 23  2  0
  2  1  1  0
 26 29  1  0
  8  9  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 19 62  1  1
 31 77  1  1
 36 81  1  6
 27 70  1  0
 27 71  1  0
 27 72  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 30 76  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 12 54  1  0
 12 55  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
  4 45  1  0
  3 44  1  1
 15 56  1  0
 15 57  1  0
 15 58  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.106   1.716   5.835  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.765   0.641   4.971  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.372   0.613   4.700  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.084  -0.608   3.912  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.647  -0.283   2.691  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.113  -1.138   1.566  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.020  -1.059   0.319  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.994  -2.493   2.056  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.146  -3.322   1.972  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.634  -0.642   1.258  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.558   0.907   1.063  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.146   1.619   2.312  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.596   1.203   2.591  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.405   1.722   1.539  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.801   1.708   1.803  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.962   1.715   3.881  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.900   1.409   0.665  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.867   1.125   1.847  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.888   2.961   0.439  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.198   3.297  -0.457  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.793   4.509  -0.263  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.950   4.661  -1.202  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.443   5.350   0.550  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.192   3.485  -0.162  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.511   2.823  -1.493  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.593   1.271  -1.438  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.678   0.834  -2.932  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.944   0.861  -0.812  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.312   0.667  -0.690  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.207   0.849  -1.617  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.376  -0.873  -0.415  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.677  -1.580  -1.649  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.489  -2.666  -1.581  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.592  -3.313  -2.928  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.068  -3.066  -0.581  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.025  -1.437   0.098  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.296  -2.771   0.609  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.162  -3.837  -0.094  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.185  -5.104   0.625  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.755  -3.794  -1.163  0.00  0.00           O+0
HETATM   41  H   UNK     0       4.585   1.620   6.793  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.871   2.679   5.372  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.183   1.677   6.021  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.791   0.620   5.630  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.183  -1.605   4.311  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.075  -1.192   0.586  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.787  -1.851  -0.400  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.942  -0.104  -0.206  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.961  -4.213   2.579  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.306  -3.651   0.942  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.041  -2.826   2.355  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.054  -0.890   2.161  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.227   1.160   0.233  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.534   1.411   3.198  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.132   2.705   2.177  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.049   2.394   2.618  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.316   2.056   0.903  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.159   0.699   2.028  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.922   0.067   2.114  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.884   1.460   1.660  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.556   1.662   2.749  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.739   3.461   1.404  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.689   3.880  -1.007  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.421   5.635  -1.042  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.598   4.609  -2.235  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.107   4.565  -0.338  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.024   3.357   0.537  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.751   3.128  -2.225  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.458   3.235  -1.868  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.442   1.416  -3.463  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.971  -0.211  -3.047  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.738   0.990  -3.469  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.777   1.180  -1.451  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.034  -0.223  -0.703  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.131   1.318   0.157  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.001   1.801  -1.665  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.165  -1.084   0.314  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.592  -3.523  -3.317  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.143  -2.664  -3.612  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.127  -4.263  -2.833  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.660  -1.488  -0.754  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.241  -5.088   1.632  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.240  -5.955   0.085  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.270  -5.221   0.668  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    4   16    2   44                                             
CONECT    4    5    3   45                                                  
CONECT    5    6   13    4                                                  
CONECT    6   10    5    7    8                                             
CONECT    7    6   46   47   48                                             
CONECT    8    6    9                                                       
CONECT    9    8   49   50   51                                             
CONECT   10   52   11    6   36                                             
CONECT   11   10   12   53   17                                             
CONECT   12   11   13   54   55                                             
CONECT   13   12    5   16   14                                             
CONECT   14   13   15                                                       
CONECT   15   14   56   57   58                                             
CONECT   16    3   13                                                       
CONECT   17   19   18   29   11                                             
CONECT   18   17   59   60   61                                             
CONECT   19   17   24   20   62                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   63   64   65                                             
CONECT   23   21                                                            
CONECT   24   25   19   66   67                                             
CONECT   25   24   26   68   69                                             
CONECT   26   27   28   25   29                                             
CONECT   27   26   70   71   72                                             
CONECT   28   26   73   74   75                                             
CONECT   29   17   30   31   26                                             
CONECT   30   29   76                                                       
CONECT   31   32   29   36   77                                             
CONECT   32   33   31                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   78   79   80                                             
CONECT   35   33                                                            
CONECT   36   37   31   10   81                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   82   83   84                                             
CONECT   40   38                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
    5.1061    1.7157    5.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    0.6414    4.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719    0.6133    4.7002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0838   -0.6078    3.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -0.2832    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.1380    1.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0196   -1.0592    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -2.4927    2.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -3.3223    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.6419    1.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5578    0.9065    1.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1464    1.6186    2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.2028    2.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4053    1.7221    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    1.7076    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    1.7153    3.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1975    3.2974   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    4.5087   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    4.6611   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    5.3504    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9436    0.8612   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.6674   -0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2266    1.1598    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    1.4110    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.7051    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    2.3938    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163    2.0561    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    0.6991    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.0674    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    1.4595    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.6616    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    3.4611    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    3.8799   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    5.6351   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    4.6090   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    4.5648   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    3.3569    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    3.1280   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    3.2350   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    1.4161   -3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -0.2111   -3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.9902   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    1.1799   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.2229   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2397   -5.9549    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -5.2211    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 52  1  1
 11 10  1  0
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  9 49  1  0
  9 50  1  0
  9 51  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,7R,8S,9R,10S,11S,14S,16R)-3,9-Bis(acetyloxy)-7-hydroxy-11,14,16-trimethoxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0,.0,]heptadec-12-en-8-yl acetic acid	Generator

Chemical Formula

C₂₉H₄₄O₁₁

Average Mass

568.6600 Da

Monoisotopic Mass

568.28836 Da

IUPAC Name

(1S,2S,3S,7R,8S,9R,10S,11S,14S,16R)-3,8-bis(acetyloxy)-7-hydroxy-11,14,16-trimethoxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-9-yl acetate

Traditional Name

(1S,2S,3S,7R,8S,9R,10S,11S,14S,16R)-3,8-bis(acetyloxy)-7-hydroxy-11,14,16-trimethoxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@]([H])(C([H])([H])[C@@]4(OC([H])([H])[H])O[C@]([H])(OC([H])([H])[H])C([H])=C4[C@]3(OC([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H44O11/c1-15(30)37-20-11-12-25(4,5)29(33)24(39-17(3)32)23(38-16(2)31)22-18(26(20,29)6)14-28(36-10)19(27(22,7)35-9)13-21(34-8)40-28/h13,18,20-24,33H,11-12,14H2,1-10H3/t18-,20-,21-,22-,23+,24-,26-,27+,28+,29+/m0/s1

InChI Key

VIVGKXBRHIGLTP-XGYIXMHBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Caesalpinia minax	JEOL database	Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tricarboxylic acid or derivatives
Ketal
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
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	2.64	ALOGPS
logP	1.78	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	136.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.78 m³·mol⁻¹	ChemAxon
Polarizability	59.3 Å³	ChemAxon
Number of Rings	4	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

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

139041727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng, Y., et al. (2013). Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013). J. Nat. Prod..

Showing NP-Card for caesalminaxin I (NP0042990)

MOL for NP0042990 (caesalminaxin I)

3D MOL for NP0042990 (caesalminaxin I)

3D SDF for NP0042990 (caesalminaxin I)

3D-SDF for NP0042990 (caesalminaxin I)

PDB for NP0042990 (caesalminaxin I)

3D PDB for NP0042990 (caesalminaxin I)

SMILES for NP0042990 (caesalminaxin I)

INCHI for NP0042990 (caesalminaxin I)

Structure for NP0042990 (caesalminaxin I)

3D Structure for NP0042990 (caesalminaxin I)