NP-MRD: Showing NP-Card for Schomburgkianone G (NP0086014)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 06:24:44 UTC

Updated at

2022-04-29 06:24:44 UTC

NP-MRD ID

NP0086014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Schomburgkianone G

Description

Schomburgkianone G is found in Garcinia schomburgkiana. Based on a literature review very few articles have been published on (1S,5S,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-(2-hydroxy-3-methylbut-3-en-1-yl)-8-methyl-1,5-bis(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]Non-3-ene-2,9-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208242D          

 45 47  0  0  1  0            999 V2000
   -0.0542    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.1076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0219   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544    0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0535    0.7325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1612    1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    1.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2913    1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  2  0  0  0  0
  3 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  2 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 19 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 15 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 14 45  1  0  0  0  0
M  END

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
   -3.4674    3.4000    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    2.9806    2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    3.4820    4.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    1.9308    2.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7553    0.8383    3.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    1.5208    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    0.3483    0.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4322    0.4172    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    0.9643    0.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0456    2.2180    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    2.8705   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    4.1057   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    4.7552   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    4.8693   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.0125   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    1.9390   -1.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.2197   -1.6313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0562   -0.3597   -3.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.6529   -3.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    0.3426   -4.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -1.0316   -4.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    1.4251   -5.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.4155   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -2.5567   -1.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.3249   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -2.5253    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -3.6527   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -2.6598    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -1.6723    2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -1.8490    3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -3.0311    3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -3.2709    3.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329   -4.0489    2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -5.2725    2.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -3.8429    1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -0.0956   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    0.1456    0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -0.1061   -0.8266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1540    0.8222   -1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -1.5027   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.5593   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -2.9680   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -3.7056    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670   -5.0806    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707   -3.1585    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    4.1455    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    3.0280    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    4.5688    4.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    2.9440    4.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    3.3388    4.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    2.4312    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    0.9126    4.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    2.3964    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    1.1293    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.4968    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    0.9642    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -0.6486    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    2.9706    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    1.9426    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    2.3717   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    5.8475   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    4.3718   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.4820   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    5.0836    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    5.7871   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    4.2685   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.3566   -3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.5422   -3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    1.7223   -3.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -1.3547   -3.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -1.0628   -5.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.7696   -5.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    1.8635   -4.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    1.0175   -6.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    2.1677   -5.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -0.7343    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.0619    3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -2.5126    4.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796   -6.0165    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -4.6336    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    0.0497   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    1.6811   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    1.2771   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    0.3002   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -2.1080   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -1.9558   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -0.8955   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -1.3146    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -3.3473   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203   -5.1692   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -5.8108    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132   -5.3383    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063   -3.9208    2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -2.2893    2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -2.8539    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 43  1  0
 43 45  1  0
 43 42  2  3
 42 41  1  0
 41 40  1  0
 38 40  1  1
 38 39  1  0
 38  7  1  0
  7  6  1  0
  6  4  1  0
  4  5  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 36  1  0
 36 37  1  0
 36 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 25 23  1  0
 23 24  2  0
 23 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 17 15  1  0
 15 16  2  0
 17 38  1  0
 15  9  1  0
 35 28  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
 45 93  1  0
 45 94  1  0
 45 95  1  0
 42 89  1  0
 41 87  1  0
 41 88  1  0
 40 85  1  0
 40 86  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
  7 55  1  1
  6 53  1  0
  6 54  1  0
  4 51  1  6
  5 52  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  1 46  1  0
  1 47  1  0
  8 56  1  0
  8 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 37 81  1  0
 29 76  1  0
 30 77  1  0
 32 78  1  0
 34 79  1  0
 35 80  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
M  END


  Mrv1652304292208242D          

 45 47  0  0  1  0            999 V2000
   -0.0542    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.1076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0219   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544    0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0535    0.7325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1612    1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    1.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2913    1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  2  0  0  0  0
  3 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  2 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 19 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 15 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 14 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@]1(C)[C@H](CC(O)C(C)=C)C[C@@]2(CC=C(C)C)C(O)=C(C(=O)C3=CC=C(O)C(O)=C3)C(=O)[C@]1(CC=C(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O7/c1-22(2)11-10-16-36(9)27(20-29(40)25(7)8)21-37(17-14-23(3)4)33(43)31(32(42)26-12-13-28(39)30(41)19-26)34(44)38(36,35(37)45)18-15-24(5)6/h11-15,19,27,29,39-41,43H,7,10,16-18,20-21H2,1-6,8-9H3/t27-,29?,36+,37+,38-/m1/s1

> <INCHI_KEY>
APYRANKWTLVBJC-WRHIJNNASA-N

> <FORMULA>
C38H50O7

> <MOLECULAR_WEIGHT>
618.811

> <EXACT_MASS>
618.35565395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.24747842412391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-(2-hydroxy-3-methylbut-3-en-1-yl)-8-methyl-1,5-bis(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
8.067441931999998

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.019835650314992

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.293329803128506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3667955299021362

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
182.15190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-(2-hydroxy-3-methylbut-3-en-1-yl)-8-methyl-1,5-bis(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -0.101   2.456   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.988   1.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.398  -0.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.142  -0.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.912  -1.389   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.142  -2.723   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.912  -4.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.452  -4.056   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.222  -2.723   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.762  -2.723   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.452  -1.389   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.222  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.912   1.278   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.988  -1.478   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.410  -2.068   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.907  -0.055   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.662   0.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.833  -1.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.423  -0.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.833   1.367   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.034   2.894   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.410   1.957   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.410   3.497   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.077   4.267   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.077   5.807   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.410   6.577   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.257   6.577   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.360   1.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.949   2.991   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.476   3.192   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.066   4.615   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.128   5.837   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.592   4.816   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.963  -0.055   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.733  -1.389   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.963  -2.723   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.273  -1.389   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.043  -0.055   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.043  -2.723   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.410  -3.608   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.744  -4.378   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.078  -3.608   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.412  -4.378   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.078  -2.068   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.101  -2.567   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5                                                       
CONECT   12    8                                                            
CONECT   13    4                                                            
CONECT   14    3   15   45                                                  
CONECT   15   14   16   18   40                                             
CONECT   16   15   17   22                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   21   22   28                                             
CONECT   21   20                                                            
CONECT   22   20    2   16   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   20   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   19   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   15   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   14                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₇

Average Mass

618.8110 Da

Monoisotopic Mass

618.35565 Da

IUPAC Name

(1S,5S,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-(2-hydroxy-3-methylbut-3-en-1-yl)-8-methyl-1,5-bis(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

(1S,5S,7S,8S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-7-(2-hydroxy-3-methylbut-3-en-1-yl)-8-methyl-1,5-bis(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@]1(C)[C@H](CC(O)C(C)=C)C[C@@]2(CC=C(C)C)C(O)=C(C(=O)C3=CC=C(O)C(O)=C3)C(=O)[C@]1(CC=C(C)C)C2=O

InChI Identifier

InChI=1S/C38H50O7/c1-22(2)11-10-16-36(9)27(20-29(40)25(7)8)21-37(17-14-23(3)4)33(43)31(32(42)26-12-13-28(39)30(41)19-26)34(44)38(36,35(37)45)18-15-24(5)6/h11-15,19,27,29,39-41,43H,7,10,16-18,20-21H2,1-6,8-9H3/t27-,29?,36+,37+,38-/m1/s1

InChI Key

APYRANKWTLVBJC-WRHIJNNASA-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
Garcinia schomburgkiana	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.18	ALOGPS
logP	8.07	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	182.15 m³·mol⁻¹	ChemAxon
Polarizability	69.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056113

Chemspider ID

76777482

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Schomburgkianone G (NP0086014)

MOL for NP0086014 (Schomburgkianone G)

3D MOL for NP0086014 (Schomburgkianone G)

3D SDF for NP0086014 (Schomburgkianone G)

3D-SDF for NP0086014 (Schomburgkianone G)

PDB for NP0086014 (Schomburgkianone G)

3D PDB for NP0086014 (Schomburgkianone G)

SMILES for NP0086014 (Schomburgkianone G)

INCHI for NP0086014 (Schomburgkianone G)

Structure for NP0086014 (Schomburgkianone G)

3D Structure for NP0086014 (Schomburgkianone G)