NP-MRD: Showing NP-Card for 3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+ (NP0027174)

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Record Information

Version

2.0

Created at

2021-06-19 18:52:09 UTC

Updated at

2021-06-29 23:53:08 UTC

NP-MRD ID

NP0027174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+

Provided By

JEOL Database JEOL Logo

Description

3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+ is found in Cerbera manghas. 3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+ was first documented in 2004 (Cheenpracha, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120523D          

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M  END

     RDKit          3D

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   -1.2080   -2.0712   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -2.0018   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1901    3.6747   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    4.8844   -3.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    3.7758   -3.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4742    2.7256   -4.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    4.4242   -3.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
  4  5  1  0
 16 17  1  0
 32 30  1  0
 19 18  1  0
 18 17  1  0
 12 11  1  0
 14 15  1  1
 19 30  1  0
  4  9  1  0
  4  3  1  0
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 12 13  1  0
 30 29  1  0
 29 28  1  0
 28 21  1  0
 21 19  1  0
 11 36  1  0
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 37  9  1  0
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  7 48  1  0
  7 49  1  0
M  END


  Mrv1652306192120523D          

 87 92  0  0  0  0            999 V2000
    6.9445    2.0388   -2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706    2.3774   -3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    2.3791   -2.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0249    0.9652   -2.2089 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9277    0.3055   -1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -1.0345   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -1.5740   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -1.7081   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    1.0498   -1.6134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6638    1.6164   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    1.1645    0.5775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0332    1.5139    2.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4640    1.0801    2.6205 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5348    3.1677   -3.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0005    4.5122   -3.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37  9  1  0  0  0  0
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 14 16  1  0  0  0  0
 24 25  2  0  0  0  0
 35 34  1  0  0  0  0
  2  1  1  0  0  0  0
 34 33  1  0  0  0  0
  5  6  1  0  0  0  0
 33 32  2  0  0  0  0
  6  7  1  0  0  0  0
 16 32  1  0  0  0  0
  6  8  2  0  0  0  0
 38 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 50  1  1  0  0  0
 40 86  1  6  0  0  0
 41 87  1  0  0  0  0
  3 45  1  1  0  0  0
  4 46  1  6  0  0  0
 39 83  1  0  0  0  0
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 38 82  1  1  0  0  0
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 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
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  1 42  1  0  0  0  0
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  7 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(O[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])C(=C([H])C([H])([H])[C@]3([H])C2([H])[H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h7,14,17,20-23,26-29,35-36H,6,8-13,15-16H2,1-5H3/t17-,20-,21+,22-,23+,26-,27+,28-,29-,30+,31-,32+/m1/s1

> <INCHI_KEY>
MJWBKZJOFFGTCD-IHFRXQPSSA-N

> <FORMULA>
C32H46O9

> <MOLECULAR_WEIGHT>
574.711

> <EXACT_MASS>
574.314183061

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.140508958093335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-5-hydroxy-2-{[(1R,2S,5S,7R,11R,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.100055070666664

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.12983334205883

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.178452766207183

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10954240124327697

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
149.18589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-5-hydroxy-2-{[(1R,2S,5S,7R,11R,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
    6.9445    2.0388   -2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706    2.3774   -3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    2.3791   -2.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0249    0.9652   -2.2089 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9277    0.3055   -1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -1.0345   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -1.5740   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -1.7081   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    1.0498   -1.6134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6638    1.6164   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    1.1645    0.5775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0332    1.5139    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.9580    3.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    1.0801    2.6205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2289    1.6073    3.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -0.3193    2.1562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2235   -1.3057    3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -2.6741    2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -2.6047    2.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1728   -2.2983    3.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -3.9574    1.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7258   -4.3825    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194   -4.1058    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -4.7880    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7517   -4.7452   -0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7201   -5.4779    1.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322   -5.2830    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809   -3.7872    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -2.2848   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -1.5560    0.9731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3403   -1.2982    0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -0.2305    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.9540    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805    2.2679    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    2.1104    1.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2709    1.7920    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    1.7948   -2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    3.1430   -2.6668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1043    3.8313   -3.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    3.1677   -3.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0005    4.5122   -3.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028    0.9595   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938    2.5714   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    2.3324   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726    2.9213   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    0.4097   -3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664   -1.3705   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -2.6568   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -1.1225    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    0.0375   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    0.0712    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    1.1283    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.6037    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    1.4748    3.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.0903    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    2.6481    4.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    1.5680    3.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    1.0282    4.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -0.7690    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -0.9155    4.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -1.4461    3.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -3.3484    3.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -3.1043    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -3.0328    3.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -1.3072    3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774   -2.3094    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -4.7789    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3301   -3.4925   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -6.2532    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564   -4.8419    3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -4.2583    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -4.2699   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.0712   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -2.0018   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -0.7207    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    1.0001    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    2.8311    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    2.8587    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    3.0925    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    2.7275   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    1.1218   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    3.6747   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    4.8844   -3.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    3.7758   -3.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    3.3312   -4.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    2.7256   -4.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    4.4242   -3.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0
  3  2  1  0
  4  5  1  0
 16 17  1  0
 32 30  1  0
 19 18  1  0
 18 17  1  0
 12 11  1  0
 14 15  1  1
 19 30  1  0
  4  9  1  0
  4  3  1  0
 40  3  1  0
 12 13  1  0
 30 29  1  0
 29 28  1  0
 28 21  1  0
 21 19  1  0
 11 36  1  0
 21 22  1  0
 36 35  1  0
 30 31  1  6
 11 10  1  0
 14 13  1  0
 19 20  1  1
 22 23  2  0
 14 35  1  0
 40 38  1  0
 38 37  1  0
 37  9  1  0
 23 24  1  0
 24 26  1  0
 26 27  1  0
 27 22  1  0
 35 79  1  1
 14 16  1  0
 24 25  2  0
 35 34  1  0
  2  1  1  0
 34 33  1  0
  5  6  1  0
 33 32  2  0
  6  7  1  0
 16 32  1  0
  6  8  2  0
 38 39  1  0
  9 10  1  0
  9 50  1  1
 40 86  1  6
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  3 45  1  1
  4 46  1  6
 39 83  1  0
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 12 53  1  0
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 13 55  1  0
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 34 78  1  0
 33 76  1  0
 16 59  1  6
 18 62  1  0
 18 63  1  0
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 17 61  1  0
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 15 57  1  0
 15 58  1  0
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 29 74  1  0
 28 71  1  0
 28 72  1  0
 21 67  1  1
 31 75  1  0
 20 64  1  0
 20 65  1  0
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  7 48  1  0
  7 49  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       6.944   2.039  -2.568  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.771   2.377  -3.293  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.559   2.379  -2.498  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.025   0.965  -2.209  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.928   0.306  -1.286  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.761  -1.034  -1.143  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.750  -1.574  -0.157  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.924  -1.708  -1.726  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.597   1.050  -1.613  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.664   1.616  -0.297  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.625   1.165   0.578  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.033   1.514   2.001  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.042   0.958   3.025  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.464   1.080   2.620  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.229   1.607   3.865  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.044  -0.319   2.156  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.224  -1.306   3.330  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.705  -2.674   2.855  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.073  -2.605   2.121  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.173  -2.298   3.159  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.301  -3.957   1.359  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.726  -4.383   1.103  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.519  -4.106   0.068  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.790  -4.788   0.297  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.752  -4.745  -0.448  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.720  -5.478   1.467  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.432  -5.283   2.047  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.481  -3.787   0.062  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.283  -2.285  -0.171  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.012  -1.556   0.973  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.340  -1.298   0.502  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.330  -0.231   1.323  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.777   0.954   0.855  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.080   2.268   1.036  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.614   2.110   1.464  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.271   1.792   0.235  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.722   1.795  -2.459  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.157   3.143  -2.667  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.104   3.831  -3.530  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.535   3.168  -3.331  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.000   4.512  -3.496  0.00  0.00           O+0
HETATM   42  H   UNK     0       7.003   0.960  -2.412  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.994   2.571  -1.614  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.809   2.332  -3.171  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.773   2.921  -1.567  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.014   0.410  -3.156  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.766  -1.371  -0.503  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.622  -2.657  -0.071  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.578  -1.123   0.823  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.186   0.038  -1.548  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.563   0.071   0.509  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.038   1.128   2.213  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.116   2.604   2.108  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.233   1.475   3.974  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.302  -0.090   3.210  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.958   2.648   4.078  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.315   1.568   3.735  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.985   1.028   4.763  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.297  -0.769   1.489  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.929  -0.916   4.071  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.274  -1.446   3.858  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.781  -3.348   3.718  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.930  -3.104   2.209  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.158  -3.033   3.971  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.044  -1.307   3.605  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.177  -2.309   2.725  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.842  -4.779   1.928  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.330  -3.493  -0.796  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.934  -6.253   2.138  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.556  -4.842   3.039  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.497  -4.258   0.186  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.932  -4.270  -0.812  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.208  -2.071  -0.188  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.684  -2.002  -1.151  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.770  -0.721   1.155  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.670   1.000   0.233  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.129   2.831   0.095  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.636   2.859   1.774  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.285   3.092   1.835  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.414   2.728  -0.319  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.247   1.122  -0.463  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.190   3.675  -1.707  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.347   4.884  -3.701  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.122   3.776  -3.047  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.005   3.331  -4.500  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.474   2.726  -4.334  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.921   4.424  -3.814  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   40   45                                             
CONECT    4    5    9    3   46                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6   47   48   49                                             
CONECT    8    6                                                            
CONECT    9    4   37   10   50                                             
CONECT   10   11    9                                                       
CONECT   11   12   36   10   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   15   13   35   16                                             
CONECT   15   14   56   57   58                                             
CONECT   16   17   14   32   59                                             
CONECT   17   16   18   60   61                                             
CONECT   18   19   17   62   63                                             
CONECT   19   18   30   21   20                                             
CONECT   20   19   64   65   66                                             
CONECT   21   28   19   22   67                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24   68                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   22   69   70                                             
CONECT   28   29   21   71   72                                             
CONECT   29   30   28   73   74                                             
CONECT   30   32   19   29   31                                             
CONECT   31   30   75                                                       
CONECT   32   30   33   16                                                  
CONECT   33   34   32   76                                                  
CONECT   34   35   33   77   78                                             
CONECT   35   36   14   79   34                                             
CONECT   36   11   35   80   81                                             
CONECT   37   38    9                                                       
CONECT   38   40   37   39   82                                             
CONECT   39   38   83   84   85                                             
CONECT   40   41    3   38   86                                             
CONECT   41   40   87                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   23                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  184    0
END

RDKit          3D

87 92  0  0  0  0  0  0  0  0999 V2000
    6.9445    2.0388   -2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706    2.3774   -3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    2.3791   -2.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0249    0.9652   -2.2089 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆O₉

Average Mass

574.7110 Da

Monoisotopic Mass

574.31418 Da

IUPAC Name

(2S,3R,4S,5R,6R)-5-hydroxy-2-{[(1R,2S,5S,7R,11R,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate

Traditional Name

(2S,3R,4S,5R,6R)-5-hydroxy-2-{[(1R,2S,5S,7R,11R,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]([H])(O[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])C(=C([H])C([H])([H])[C@]3([H])C2([H])[H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H46O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h7,14,17,20-23,26-29,35-36H,6,8-13,15-16H2,1-5H3/t17-,20-,21+,22-,23+,26-,27+,28-,29-,30+,31-,32+/m1/s1

InChI Key

MJWBKZJOFFGTCD-IHFRXQPSSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cerbera manghas	JEOL database	Cheenpracha, S., et al, Chem. Pharm. Bull. 52, 1023 (2004)

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	3.76	ALOGPS
logP	3.1	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-0.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	149.19 m³·mol⁻¹	ChemAxon
Polarizability	62.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Cheenpracha, S., et al. (2004). Cheenpracha, S., et al, Chem. Pharm. Bull. 52, 1023 (2004). Chem. Pharm. Bull..

Showing NP-Card for 3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+ (NP0027174)

MOL for NP0027174 (3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+)

3D MOL for NP0027174 (3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+)

3D SDF for NP0027174 (3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+)

3D-SDF for NP0027174 (3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+)

PDB for NP0027174 (3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+)

3D PDB for NP0027174 (3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+)

SMILES for NP0027174 (3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+)

INCHI for NP0027174 (3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+)

Structure for NP0027174 (3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+)

3D Structure for NP0027174 (3beta-O-(2'-O-acetyl-alpha-L-thevetosy)-14beta-hydroxy-7-en-5beta-card-20+)