NP-MRD: Showing NP-Card for 3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid (NP0316549)

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Record Information

Version

2.0

Created at

2022-09-11 15:49:05 UTC

Updated at

2022-09-11 15:49:05 UTC

NP-MRD ID

NP0316549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid

Description

3-{[2-({8-[1-(Acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid is found in Actaea simplex. 3-{[2-({8-[1-(Acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507032D          

 54 60  0  0  0  0            999 V2000
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    0.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    0.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    1.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8963    1.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    0.1609    0.0000 O   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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  2 29  1  0  0  0  0
  6 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END

     RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
    9.3452   -1.8295    2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1620   -1.2096    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210   -1.3884    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -0.3651    0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316    0.2800   -0.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5274   -0.2898   -0.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2419    0.0663   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -0.3927   -2.6184 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9912   -1.7664   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    0.0215   -1.5449 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4049   -0.6325   -0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7496   -1.9509   -0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    0.0059    0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -0.3658    0.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1887    0.8967    1.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.7357   -0.3305 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2407   -2.2442   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.4550    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -0.6381    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -0.4276    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    0.2479    0.7995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3277    0.1610    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    1.5128    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -0.7661    2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -0.3151    0.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4243   -0.7844    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5448   -0.2547    0.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2503   -1.3256   -0.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3849   -2.3041    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3475   -1.7799    1.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6304   -2.7536    2.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7121   -0.5391    2.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6821    0.0618    3.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4133    0.4213    1.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6774    0.7901    0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1138    2.0954    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3833    2.9760    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4427    2.4055   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3453    2.9130   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0235    4.0965   -1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6116    2.0761   -2.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -1.5272   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -1.0445   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -0.0348   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9714    1.1350   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -0.0544   -1.0823 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2523   -0.7517   -2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.3947   -2.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.0516   -1.5502 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0532    1.5117   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    1.7430   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    2.0955    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6035    0.2775   -3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6780   -2.3977   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    1.1225   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -2.2278    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -1.1536    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682    0.8352    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -2.6895   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -2.5453   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -2.7293    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -0.9867    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    0.1965    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -1.4475    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    1.3607    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52108  1  0
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 52110  1  0
 53111  1  0
 53112  1  0
 53113  1  0
 54114  1  0
M  END


  Mrv1533004251507032D          

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   -1.2206   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 36  1  0  0  0  0
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 36 38  1  0  0  0  0
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 38 39  1  0  0  0  0
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 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
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 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(OC2(O)C(O)C3(C)C4=CCC5C6(CC46CCC3(C)C12)CCC(OC1OCC(O)C(O)C1OC(=O)CC(O)=O)C5(C)C)C(OC(C)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O14/c1-19-15-22(31(35(5,6)48)51-20(2)41)54-40(49)30(19)36(7)13-14-39-18-38(39)12-11-25(34(3,4)23(38)9-10-24(39)37(36,8)33(40)47)52-32-29(28(46)21(42)17-50-32)53-27(45)16-26(43)44/h10,19,21-23,25,28-33,42,46-49H,9,11-18H2,1-8H3,(H,43,44)

> <INCHI_KEY>
NJFOOYWLOGEMHC-UHFFFAOYSA-N

> <FORMULA>
C40H60O14

> <MOLECULAR_WEIGHT>
764.906

> <EXACT_MASS>
764.398306612

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.96160126592464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.1906268969999987

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.884599690761044

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5411485492737365

> <JCHEM_PKA_STRONGEST_BASIC>
-3.140400072929957

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999998

> <JCHEM_REFRACTIVITY>
188.5026000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      11.152   6.093   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.471   4.587   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.935   4.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.254   2.603   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.109   1.573   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.645   2.050   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.804   0.519   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.310   1.281   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.148  -0.250   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.167   2.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.690   0.849   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.635   2.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.008   0.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.476   0.587   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.572   1.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.040   1.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.463   0.193   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.655   1.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.136   2.920   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.763   4.327   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.295   4.486   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.199   3.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.827   4.646   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.731   3.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.358   4.806   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.890   4.966   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.794   3.719   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.565   5.052   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.326   3.557   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.396   2.760   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.023   1.354   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.119   0.107   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.747  -1.299   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.278  -1.459   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.906  -2.865   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.183  -0.212   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.714  -0.372   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.555   1.194   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.459   2.441   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.991   2.281   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.619   0.875   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.895   3.528   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.427   3.368   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.331   4.614   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.054   1.961   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.718   2.126   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.864   3.156   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.328   2.679   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.473   3.708   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.647   1.172   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.037   0.619   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.356  -0.887   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.544   0.938   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.531   0.300   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   29                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   27                                             
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15   23   24                                             
CONECT   23   22   24                                                       
CONECT   24   23   12   22   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   10   28   29                                             
CONECT   28   27                                                            
CONECT   29   27    2    6                                                  
CONECT   30   19   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46    4   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0,.0,.0,.0,]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoate	Generator
3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoate	Generator

Chemical Formula

C₄₀H₆₀O₁₄

Average Mass

764.9060 Da

Monoisotopic Mass

764.39831 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC(OC2(O)C(O)C3(C)C4=CCC5C6(CC46CCC3(C)C12)CCC(OC1OCC(O)C(O)C1OC(=O)CC(O)=O)C5(C)C)C(OC(C)=O)C(C)(C)O

InChI Identifier

InChI=1S/C40H60O14/c1-19-15-22(31(35(5,6)48)51-20(2)41)54-40(49)30(19)36(7)13-14-39-18-38(39)12-11-25(34(3,4)23(38)9-10-24(39)37(36,8)33(40)47)52-32-29(28(46)21(42)17-50-32)53-27(45)16-26(43)44/h10,19,21-23,25,28-33,42,46-49H,9,11-18H2,1-8H3,(H,43,44)

InChI Key

NJFOOYWLOGEMHC-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
Actaea simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
15-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Sugar acid
1,3-dicarbonyl compound
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Acetal
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.08	ALOGPS
logP	2.19	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	188.5 m³·mol⁻¹	ChemAxon
Polarizability	81.96 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

85211935

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid (NP0316549)

MOL for NP0316549 (3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0316549 (3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0316549 (3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0316549 (3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

PDB for NP0316549 (3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0316549 (3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0316549 (3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0316549 (3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

Structure for NP0316549 (3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0316549 (3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)