NP-MRD: Showing NP-Card for (6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid (NP0288463)

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Record Information

Version

2.0

Created at

2022-09-09 18:10:41 UTC

Updated at

2022-09-09 18:10:41 UTC

NP-MRD ID

NP0288463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

Description

Pfaffoside A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid is found in Hebanthe eriantha. Based on a literature review very few articles have been published on Pfaffoside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220102D          

 53 60  0  0  1  0            999 V2000
    0.7093    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -1.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6805    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3016    0.6505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0294    1.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4852    2.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341    3.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168    2.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6505    1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4611    0.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1121    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842   -0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458   -0.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0353   -0.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690   -2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2305   -2.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795   -2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516   -3.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1179   -1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285   -1.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036   -0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652   -0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    0.0400    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  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 53  1  0  0  0  0
  5 53  1  0  0  0  0
M  END

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
    0.8213    2.0072    1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.7936    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    1.1971    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -0.3983    1.8058 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7325   -0.2813    2.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -1.2663    2.1773 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7606   -2.1520    3.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207   -3.1087    3.1456 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9523   -3.7135    4.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -4.6379    4.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -3.2577    5.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -2.6094    2.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1985   -3.0279    1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -1.0953    2.7592 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2196   -0.5640    2.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -0.6688    1.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2791   -1.2064    0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746   -0.3198   -0.5090 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4109   -0.3896   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.3096   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373    1.3121   -2.4398 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4301    2.4308   -1.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1396    0.7280   -1.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0181    0.4269   -2.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   -0.5510   -1.2017 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7512   -0.9600   -0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -0.8080    2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -1.2732    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -0.2706    0.9676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1856    0.6370    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    0.3445    0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6375    1.3194   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    0.5912   -1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   -0.4679   -1.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0798   -1.6447   -2.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -1.0883   -0.0609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1313   -1.9817    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -1.4356    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -0.5735   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -0.2263   -1.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5295    0.5093    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    1.8709    0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1768    2.5454    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2948    2.6396   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7640    1.7096   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020    0.9348   -1.8789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8404    0.7199   -3.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0971   -0.3903   -3.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8957    1.8180   -4.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553    1.8358   -1.4071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0172    1.4943   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    0.0215   -1.7041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8920   -0.2059   -3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    2.8029    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    2.3840    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    1.8647    2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    1.0763    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    2.3013   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    0.6190   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -1.2532    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -1.8711    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -3.9092    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642   -2.9880    5.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727   -3.0282    3.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421   -3.6137    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881   -0.9203    3.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6738   -0.2400    3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    0.4324    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    0.7245   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -0.3637   -3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    0.9022   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    1.6895   -3.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    3.1470   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363    1.4401   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8867    0.8749   -2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -1.3265   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6381   -1.0272   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -1.7158    3.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -0.0646    3.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -1.5021    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -2.2342    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    0.8240    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    1.6499    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    0.2129    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -0.5106   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    1.7957   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    2.1474   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    1.3698   -2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    0.1542   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -1.4128   -3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -2.5125   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -2.1120   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -1.8937   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -2.1256    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -3.0113   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629   -1.8038    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8597   -1.0993   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935    0.0881    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    0.4225    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692    3.1768    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404    3.3113    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051    1.9271    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0024    2.6080    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0741    3.6538   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1763    2.3367   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369    0.9989   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3825    1.8187   -4.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325    2.8584   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    1.9500   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    2.0244   -2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -0.4054   -3.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.0342   -3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    0.7691   -3.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  1
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 40  1  0
 40 41  1  0
 40 39  1  0
 39 38  2  0
 38 37  1  0
 37 36  1  0
 36 29  1  0
 29 30  1  1
 29 28  1  0
 28 27  1  0
 27  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 52  1  0
 52 53  1  6
 52 51  1  0
 51 50  1  0
 46 47  1  6
 47 49  1  0
 47 48  2  0
 41 42  1  0
 52 39  1  0
 50 42  1  0
 50 46  1  0
 34 36  1  0
 31 29  1  0
 16  6  1  0
 25 18  1  0
 43100  1  0
 43101  1  0
 43102  1  0
 44103  1  0
 44104  1  0
 45105  1  0
 45106  1  0
 40 97  1  6
 41 98  1  0
 41 99  1  0
 38 96  1  0
 37 94  1  0
 37 95  1  0
 36 93  1  6
 30 82  1  0
 30 83  1  0
 30 84  1  0
 28 80  1  0
 28 81  1  0
 27 78  1  0
 27 79  1  0
  4 60  1  6
  6 61  1  6
  8 62  1  6
 12 64  1  1
 13 65  1  0
 14 66  1  1
 15 67  1  0
 16 68  1  6
 18 69  1  1
 20 70  1  0
 20 71  1  0
 21 72  1  6
 22 73  1  0
 23 74  1  1
 24 75  1  0
 25 76  1  6
 26 77  1  0
 11 63  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
 31 85  1  6
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 53111  1  0
 53112  1  0
 53113  1  0
 51109  1  0
 51110  1  0
 50108  1  6
 49107  1  0
M  END


  Mrv1652309092220102D          

 53 60  0  0  1  0            999 V2000
    0.7093    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -1.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6805    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3016    0.6505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0294    1.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4852    2.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341    3.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168    2.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6505    1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4611    0.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1121    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842   -0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458   -0.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0353   -0.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690   -2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2305   -2.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795   -2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516   -3.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1179   -1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285   -1.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036   -0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652   -0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    0.0400    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  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 53  1  0  0  0  0
  5 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC3(C(C1)C1=CCC4C5(C)CCC(O[C@@H]6OC(C(O)C(O)C6O[C@@H]6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C1(C)CC23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,32-,33+,36?,37?,38?,39?,40?/m0/s1

> <INCHI_KEY>
BXKCSGRUPJSGIF-CKEWMDHLSA-N

> <FORMULA>
C40H60O13

> <MOLECULAR_WEIGHT>
748.907

> <EXACT_MASS>
748.403391992

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.77324509480566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0^{2,11}.0^{4,8}.0^{5,10}.0^{15,20}]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
2.9379274856666653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.659333394725073

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.436865356753016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682616755

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
185.90040000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0^{2,11}.0^{4,8}.0^{5,10}.0^{15,20}]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.324   2.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.219   1.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.802   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.036  -0.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.690   0.222   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.721  -1.318   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.070  -2.061   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.403  -2.114   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.929   1.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.038   2.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.413   1.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.418   2.936   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.931   2.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.439   1.195   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.952   0.909   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.444   2.362   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.957   2.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.470   1.788   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.978   0.335   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.491   0.048   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.496   1.214   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.988   2.668   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.993   3.835   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.485   5.289   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.972   5.576   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.490   6.456   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.506   3.548   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.511   4.715   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.014   2.094   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.527   1.807   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.009   0.927   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.517  -0.526   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.512  -1.693   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.999  -1.406   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.994  -2.573   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.502  -4.027   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.497  -5.194   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.015  -4.314   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.523  -5.768   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.020  -3.147   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.533  -3.434   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.973  -0.832   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.297  -1.619   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.428  -2.273   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.460  -0.545   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.455  -1.712   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.942  -1.425   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.434   0.029   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.429  -1.138   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.921   0.316   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.473  -1.158   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.868  -0.892   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.431   0.075   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   53                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   53                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9    2                                                       
CONECT   11    9   12   50                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   48                                                  
CONECT   15   14   16   17   45                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   21   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41                                                  
CONECT   41   40                                                            
CONECT   42   19   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   15   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   14   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   11   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₀O₁₃

Average Mass

748.9070 Da

Monoisotopic Mass

748.40339 Da

IUPAC Name

(6R)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0^{2,11}.0^{4,8}.0^{5,10}.0^{15,20}]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(6R)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0^{2,11}.0^{4,8}.0^{5,10}.0^{15,20}]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3(C(C1)C1=CCC4C5(C)CCC(O[C@@H]6OC(C(O)C(O)C6O[C@@H]6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C1(C)CC23)C(O)=O

InChI Identifier

InChI=1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,32-,33+,36?,37?,38?,39?,40?/m0/s1

InChI Key

BXKCSGRUPJSGIF-CKEWMDHLSA-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
Hebanthe eriantha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.94	ChemAxon
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	185.9 m³·mol⁻¹	ChemAxon
Polarizability	79.77 Å³	ChemAxon
Number of Rings	8	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

C00003540

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

138394129

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid (NP0288463)

MOL for NP0288463 ((6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

3D MOL for NP0288463 ((6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

3D SDF for NP0288463 ((6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for NP0288463 ((6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

PDB for NP0288463 ((6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

3D PDB for NP0288463 ((6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

SMILES for NP0288463 ((6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

INCHI for NP0288463 ((6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

Structure for NP0288463 ((6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

3D Structure for NP0288463 ((6r)-6-({5-carboxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl}oxy)-3,4-dihydroxy-5-{[(2s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)