NP-MRD: Showing NP-Card for 4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid (NP0200299)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 19:06:40 UTC

Updated at

2022-09-04 19:06:40 UTC

NP-MRD ID

NP0200299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid

Description

4-[14-Hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]Pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. 4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid is found in Garcinia hanburyi. 4-[14-Hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]Pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501532D          

 48 54  0  0  0  0            999 V2000
   -0.0473   -2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    1.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    0.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    3.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    1.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -1.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673   -1.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -2.1927    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

 94100  0  0  0  0  0  0  0  0999 V2000
    4.5808   -3.5237    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -2.7209    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112   -3.2797   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -1.2556    0.3663 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1058   -0.4243    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    1.0135    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    1.5016   -0.4063 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5780    2.7803   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    0.4555   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.8045   -0.9436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8392   -0.4373   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.3906   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -2.6288   -1.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -1.0229   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.2327   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    1.1587   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    2.5148    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    3.2035   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    4.3072   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    4.9334   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    4.9671   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.8329   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    1.7469   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.5544   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.2681   -0.3503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9310   -1.6504   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -2.4990   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766   -1.8105   -0.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3270   -2.6451   -1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789   -3.3168   -2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -0.7103   -1.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    0.3689   -1.3248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9938    1.3025   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821    1.3434   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    2.7360   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898    0.9771    0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.3023    0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4832   -0.7501    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -0.6682    3.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -1.5964    4.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -1.2083    5.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -2.9853    3.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -3.4183    3.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -3.8889    4.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191   -1.2127    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -1.4609    1.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -2.0124   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -3.1815   -1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -4.5775    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -3.1836    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -3.6077   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -4.1729   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247   -2.5718   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -1.0387    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   -0.4950   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134   -0.7230    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    0.9902    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    1.6636    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    3.5613   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603    2.6132   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    3.0732   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    0.7961   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    0.2529   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450   -1.5596   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -3.3033   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    2.4297    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    3.0486    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    2.7632   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    4.1987   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    5.8196   -2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    5.2723   -3.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    5.9833   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    5.0524    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    4.3970   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -3.5417   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -3.9407   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189   -2.5691   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050   -3.9549   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0827   -0.3993   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -1.1487   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.9115   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836    1.7612    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    2.1095   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697    0.3785   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    2.9928    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    2.8697   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    3.4716   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    0.0539    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -1.7193    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    0.3582    3.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   -0.1285    5.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.7395    4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -1.5688    6.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -4.7354    5.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 28 29  1  6
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  1
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 44  1  0
 42 43  2  0
 37 45  1  0
 45 46  2  0
 37 25  1  0
 25 24  1  1
 24 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 11  2  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  6
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  7 23  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 47  1  0
 47 48  2  0
 47 26  1  0
 26 27  2  0
 45 28  1  0
 26 25  1  0
 27 28  1  0
 25 32  1  0
 14 15  1  0
 23 22  1  0
  4 10  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  6
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 44 94  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 10 64  1  6
  9 62  1  0
  9 63  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  6 57  1  0
  6 58  1  0
  5 55  1  0
  5 56  1  0
  4 54  1  1
  3 51  1  0
  3 52  1  0
  3 53  1  0
  1 49  1  0
  1 50  1  0
 13 65  1  0
 27 75  1  0
M  END


  Mrv1533004241501532D          

 48 54  0  0  0  0            999 V2000
   -0.0473   -2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    1.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    0.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    3.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    1.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -1.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673   -1.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -2.1927    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC12CC3C(C)(C)OC(CC=C(C)C(O)=O)(C1=O)C31OC3=C(CC=C(C)C)C4=C(C5CC(C)(CCC5C(C)=C)O4)C(O)=C3C(=O)C1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C39H46O9/c1-19(2)10-11-23-31-27(24-16-36(8,46-31)14-13-22(24)20(3)4)30(41)28-29(40)25-17-37(45-9)18-26-35(6,7)48-38(34(37)44,15-12-21(5)33(42)43)39(25,26)47-32(23)28/h10,12,17,22,24,26,41H,3,11,13-16,18H2,1-2,4-9H3,(H,42,43)

> <INCHI_KEY>
ADCLULBCVNNGML-UHFFFAOYSA-N

> <FORMULA>
C39H46O9

> <MOLECULAR_WEIGHT>
658.788

> <EXACT_MASS>
658.314183061

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.06702689706023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4,6(13),14,17-tetraen-21-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
7.081881356333335

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.116253274700568

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.785826839663014

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8747934985029526

> <JCHEM_POLAR_SURFACE_AREA>
128.59000000000003

> <JCHEM_REFRACTIVITY>
181.37070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4,6(13),14,17-tetraen-21-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.088  -3.965   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.855  -2.630   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.082  -1.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.630   0.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.426   1.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.076   2.704   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.005   3.933   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.276   3.441   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.113   1.645   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.615   0.558   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.721   1.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.202   1.209   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.308   2.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.932   3.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.789   1.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.894   2.932   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.164   0.366   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.449  -0.863   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.887  -1.414   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.448   0.439   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.891   1.060   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.343   0.469   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.561   1.411   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.355   2.937   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.573   3.879   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.366   5.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.585   6.347   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.942   5.989   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.986   0.827   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.919   2.052   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.445   2.259   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.838   3.748   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.671   1.326   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.877  -0.200   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.944  -1.426   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.418  -1.632   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.445   0.442   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.193  -0.699   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.974  -1.641   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.181  -3.167   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.550  -1.057   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.364  -2.018   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.487  -3.553   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.992  -1.232   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.979  -2.274   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.719  -2.757   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.259  -2.751   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.954  -4.093   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18   45                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   18   20                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10    3   19                                                  
CONECT   19   18                                                            
CONECT   20   10    5   21   44                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   37                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   46                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   31                                                       
CONECT   38   36   29   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   22   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   20   45                                                  
CONECT   45   44    3                                                       
CONECT   46   35   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Value	Source
4-[14-Hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1,.0,.0,.0,.0,]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoate	Generator
4-[14-Hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoate	Generator

Chemical Formula

C₃₉H₄₆O₉

Average Mass

658.7880 Da

Monoisotopic Mass

658.31418 Da

IUPAC Name

4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4,6(13),14,17-tetraen-21-yl]-2-methylbut-2-enoic acid

Traditional Name

4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4,6(13),14,17-tetraen-21-yl]-2-methylbut-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC12CC3C(C)(C)OC(CC=C(C)C(O)=O)(C1=O)C31OC3=C(CC=C(C)C)C4=C(C5CC(C)(CCC5C(C)=C)O4)C(O)=C3C(=O)C1=C2

InChI Identifier

InChI=1S/C39H46O9/c1-19(2)10-11-23-31-27(24-16-36(8,46-31)14-13-22(24)20(3)4)30(41)28-29(40)25-17-37(45-9)18-26-35(6,7)48-38(34(37)44,15-12-21(5)33(42)43)39(25,26)47-32(23)28/h10,12,17,22,24,26,41H,3,11,13-16,18H2,1-2,4-9H3,(H,42,43)

InChI Key

ADCLULBCVNNGML-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 hanburyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
Alkyl aryl ether
Phenol
Oxepane
Cyclohexenone
Benzenoid
Vinylogous acid
Oxolane
Ketone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.07	ALOGPS
logP	7.08	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	181.37 m³·mol⁻¹	ChemAxon
Polarizability	71.07 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid (NP0200299)

MOL for NP0200299 (4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0200299 (4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0200299 (4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0200299 (4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

PDB for NP0200299 (4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0200299 (4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

SMILES for NP0200299 (4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

INCHI for NP0200299 (4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

Structure for NP0200299 (4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D Structure for NP0200299 (4-[14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)