NP-MRD: Showing NP-Card for 3beta-acetyl-20,25-epoxydammarane-24beta-ol (NP0028633)

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Record Information

Version

2.0

Created at

2021-06-19 20:28:05 UTC

Updated at

2021-06-29 23:55:32 UTC

NP-MRD ID

NP0028633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-acetyl-20,25-epoxydammarane-24beta-ol

Provided By

JEOL Database JEOL Logo

Description

3beta-acetyl-20,25-epoxydammarane-24beta-ol is found in Forsythia suspensa. 3beta-acetyl-20,25-epoxydammarane-24beta-ol was first documented in 2001 (Rouf, A.S.S., et al.). Based on a literature review very few articles have been published on (20S,24R)-20,25-Epoxydammarane-3beta,24-diol 3-acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122283D          

 90 94  0  0  0  0            999 V2000
    9.6017   -2.9279    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2268   -2.3918    2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -1.7307    3.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -2.7519    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -2.3125    1.6409 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9202   -0.8935    1.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4843   -0.3731    1.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4722   -1.2900    0.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7794   -1.1734   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -2.7511    0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5604   -3.7065    0.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1440   -3.2253    0.6678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8238   -1.7847    0.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7070   -1.8405   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -0.8163    0.6603 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6764    0.6682    0.3356 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3032    1.1341    0.8532 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2936    2.9013   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    1.7700    0.4648 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.3168    2.3318   -2.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    1.5152   -2.4152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4897    2.7981   -3.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574    0.4348   -3.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5392   -1.3669    2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2630   -2.6393    3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2907    0.8748    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9225    3.7346   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    2.3484    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1551    3.4909   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6103   -2.4131    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 34  1  0  0  0  0
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M  END

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
    9.6017   -2.9279    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2268   -2.3918    2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -1.7307    3.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122283D          

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M  END
> <DATABASE_ID>
NP0028633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@](OC1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O4/c1-20(33)35-26-15-16-29(6)23(27(26,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-14-25(34)28(4,5)36-32/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24-,25-,26+,29+,30-,31-,32+/m1/s1

> <INCHI_KEY>
TVDGNOQUKHVJSM-QCPMDXGFSA-N

> <FORMULA>
C32H54O4

> <MOLECULAR_WEIGHT>
502.78

> <EXACT_MASS>
502.402210219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
60.798770489210554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
6.303092774

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.005612923103513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.233744907434523

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
143.6324

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
    9.6017   -2.9279    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2268   -2.3918    2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -1.7307    3.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -2.7519    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -2.3125    1.6409 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9202   -0.8935    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.3731    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -1.2900    0.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7794   -1.1734   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -2.7511    0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5604   -3.7065    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -3.2253    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -1.7847    0.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7070   -1.8405   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -0.8163    0.6603 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6764    0.6682    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    1.1341    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053    0.2098    0.3551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2746    0.5148    0.7616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0477    1.5633   -0.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2936    2.9013   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    1.7700    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    2.4414   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    1.6761   -1.8281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3168    2.3318   -2.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    1.5152   -2.4152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4897    2.7981   -3.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574    0.4348   -3.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928    1.0063   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -0.8949    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -1.9097    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -1.2498    0.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5392   -1.3669    2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -3.3299    0.9030 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -4.6520    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.6820   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698   -4.0190    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2630   -2.6393    3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958   -2.5071    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -2.2934    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723   -0.8437    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -0.2172    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    0.6299    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -0.2485    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -0.3841   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -2.1006   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219   -0.9129   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -2.6625    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -3.8453   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -4.7034    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -3.2995    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -3.9313    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.8552   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -2.4473   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -2.3188   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -0.8514    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.3244    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    0.8454   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    1.1801    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    2.1597    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    0.2466   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    0.8748    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    3.1620    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    2.8775   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    3.7346   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    2.3484    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    0.8067    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551    3.4909   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323    2.4670   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    0.6803   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010    2.3544   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086    3.6747   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    2.7075   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190    3.0195   -4.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.2765   -3.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422    0.6979   -4.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -0.5310   -3.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -1.1274    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   -0.9711   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -2.0548   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -2.8843    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -2.4131    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -0.9402    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.8604    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638   -4.9919    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -4.5242    2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -5.4674    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666   -2.8013   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745   -4.2516   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -4.3046   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 34  1  0
 12 13  1  0
 18 32  1  0
 24 23  1  0
 30 19  1  0
 19 18  1  0
 31 30  1  0
 23 22  1  0
 18 61  1  6
 32 31  1  0
 20 29  1  0
 20 22  1  0
 29 26  1  0
 20 21  1  6
  5  4  1  0
 10 11  1  0
 26 24  1  0
 15 13  1  0
  8  9  1  6
  4  2  1  0
  8 15  1  0
  2  1  1  0
 10  8  1  0
  2  3  2  0
 11 12  1  0
 20 19  1  0
 15 16  1  0
 34 35  1  1
 13 32  1  0
 32 33  1  1
 18 17  1  0
 19 62  1  1
 17 16  1  0
 24 25  1  0
 10 34  1  0
 26 27  1  6
  8  7  1  0
 26 28  1  0
  7  6  1  0
 34 36  1  0
  6  5  1  0
 13 14  1  6
 24 70  1  1
 23 68  1  0
 23 69  1  0
 22 66  1  0
 22 67  1  0
 12 51  1  0
 12 52  1  0
 15 56  1  1
 17 59  1  0
 17 60  1  0
 16 57  1  0
 16 58  1  0
  7 43  1  0
  7 44  1  0
  6 41  1  0
  6 42  1  0
  5 40  1  1
  9 45  1  0
  9 46  1  0
  9 47  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 11 49  1  0
 11 50  1  0
 10 48  1  1
  1 37  1  0
  1 38  1  0
  1 39  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 14 53  1  0
 14 54  1  0
 14 55  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       9.602  -2.928   2.297  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.227  -2.392   2.554  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.917  -1.731   3.534  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.395  -2.752   1.540  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.023  -2.313   1.641  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.920  -0.894   1.083  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.484  -0.373   1.072  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.472  -1.290   0.318  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.779  -1.173  -1.194  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.632  -2.751   0.892  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.560  -3.707   0.325  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.144  -3.225   0.668  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.824  -1.785   0.191  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.707  -1.841  -1.360  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.991  -0.816   0.660  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.676   0.668   0.336  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.303   1.134   0.853  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.805   0.210   0.355  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.275   0.515   0.762  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.048   1.563  -0.122  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.294   2.901  -0.123  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.466   1.770   0.465  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.423   2.441  -0.511  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.442   1.676  -1.828  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.317   2.332  -2.744  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.019   1.515  -2.415  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.490   2.798  -3.074  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.057   0.435  -3.514  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.093   1.006  -1.444  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.946  -0.895   0.710  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.849  -1.910   0.357  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.543  -1.250   0.833  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.539  -1.367   2.396  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.096  -3.330   0.903  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.135  -4.652   1.720  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.640  -3.682  -0.497  0.00  0.00           C+0
HETATM   37  H   UNK     0       9.570  -4.019   2.243  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.263  -2.639   3.119  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.996  -2.507   1.369  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.723  -2.293   2.699  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.372  -0.844   0.087  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.533  -0.217   1.693  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.494   0.630   0.628  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.161  -0.249   2.114  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.197  -0.384  -1.676  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.595  -2.101  -1.738  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.822  -0.913  -1.394  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.381  -2.663   1.963  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.674  -3.845  -0.753  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.665  -4.703   0.765  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.050  -3.300   1.756  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.414  -3.931   0.252  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.609  -0.855  -1.820  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.143  -2.447  -1.682  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.562  -2.319  -1.834  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.983  -0.851   1.757  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.429   1.324   0.784  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.717   0.845  -0.744  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.314   1.180   1.948  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.152   2.160   0.511  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.782   0.247  -0.740  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.291   0.875   1.799  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.945   3.162   0.882  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.443   2.878  -0.811  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.922   3.735  -0.445  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.415   2.348   1.395  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.916   0.807   0.732  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.155   3.491  -0.674  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.432   2.467  -0.082  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.861   0.680  -1.632  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.201   2.354  -2.340  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.609   3.675  -2.435  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.421   2.708  -3.299  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.019   3.019  -4.008  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.059   0.277  -3.939  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.742   0.698  -4.327  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.369  -0.531  -3.098  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.380  -1.127   1.690  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.760  -0.971  -0.018  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.877  -2.055  -0.726  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.035  -2.884   0.820  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.610  -2.413   2.712  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.347  -0.940   2.867  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.389  -0.860   2.863  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.164  -4.992   1.886  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.670  -4.524   2.704  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.618  -5.467   1.204  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.867  -2.801  -1.098  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.574  -4.252  -0.426  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.936  -4.305  -1.057  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   34    4    6   40                                             
CONECT    6    7    5   41   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8    9   15   10    7                                             
CONECT    9    8   45   46   47                                             
CONECT   10   11    8   34   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   13   11   51   52                                             
CONECT   13   12   15   32   14                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13    8   16   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   18   16   59   60                                             
CONECT   18   32   19   61   17                                             
CONECT   19   30   18   20   62                                             
CONECT   20   29   22   21   19                                             
CONECT   21   20   63   64   65                                             
CONECT   22   23   20   66   67                                             
CONECT   23   24   22   68   69                                             
CONECT   24   23   26   25   70                                             
CONECT   25   24   71                                                       
CONECT   26   29   24   27   28                                             
CONECT   27   26   72   73   74                                             
CONECT   28   26   75   76   77                                             
CONECT   29   20   26                                                       
CONECT   30   19   31   78   79                                             
CONECT   31   30   32   80   81                                             
CONECT   32   18   31   13   33                                             
CONECT   33   32   82   83   84                                             
CONECT   34    5   35   10   36                                             
CONECT   35   34   85   86   87                                             
CONECT   36   34   88   89   90                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

RDKit          3D

90 94  0  0  0  0  0  0  0  0999 V2000
    9.6017   -2.9279    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  1
 18 17  1  0
 19 62  1  1
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 24 25  1  0
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  8  7  1  0
 26 28  1  0
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 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 21 63  1  0
 21 64  1  0
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 11 49  1  0
 11 50  1  0
 10 48  1  1
  1 37  1  0
  1 38  1  0
  1 39  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
M  END

View in JSmol

Synonyms

Value	Source
(20S,24R)-20,25-Epoxydammarane-3b,24-diol 3-acetate	Generator
(20S,24R)-20,25-Epoxydammarane-3b,24-diol 3-acetic acid	Generator
(20S,24R)-20,25-Epoxydammarane-3beta,24-diol 3-acetic acid	Generator
(20S,24R)-20,25-Epoxydammarane-3β,24-diol 3-acetate	Generator
(20S,24R)-20,25-Epoxydammarane-3β,24-diol 3-acetic acid	Generator

Chemical Formula

C₃₂H₅₄O₄

Average Mass

502.7800 Da

Monoisotopic Mass

502.40221 Da

IUPAC Name

(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

Traditional Name

(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@](OC1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H]

InChI Identifier

InChI=1S/C32H54O4/c1-20(33)35-26-15-16-29(6)23(27(26,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-14-25(34)28(4,5)36-32/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24-,25-,26+,29+,30-,31-,32+/m1/s1

InChI Key

TVDGNOQUKHVJSM-QCPMDXGFSA-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
Forsythia suspensa	JEOL database	Rouf, A.S.S., et al, Phytochemistry 56, 815 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
24-hydroxysteroid
Steroid ester
14-alpha-methylsteroid
Steroid
Oxane
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	6.37	ALOGPS
logP	6.3	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	143.63 m³·mol⁻¹	ChemAxon
Polarizability	60.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

101136758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rouf, A.S.S., et al. (2001). Rouf, A.S.S., et al, Phytochemistry 56, 815 (2001). Phytochem..

Showing NP-Card for 3beta-acetyl-20,25-epoxydammarane-24beta-ol (NP0028633)

MOL for NP0028633 (3beta-acetyl-20,25-epoxydammarane-24beta-ol)

3D MOL for NP0028633 (3beta-acetyl-20,25-epoxydammarane-24beta-ol)

3D SDF for NP0028633 (3beta-acetyl-20,25-epoxydammarane-24beta-ol)

3D-SDF for NP0028633 (3beta-acetyl-20,25-epoxydammarane-24beta-ol)

PDB for NP0028633 (3beta-acetyl-20,25-epoxydammarane-24beta-ol)

3D PDB for NP0028633 (3beta-acetyl-20,25-epoxydammarane-24beta-ol)

SMILES for NP0028633 (3beta-acetyl-20,25-epoxydammarane-24beta-ol)

INCHI for NP0028633 (3beta-acetyl-20,25-epoxydammarane-24beta-ol)

Structure for NP0028633 (3beta-acetyl-20,25-epoxydammarane-24beta-ol)

3D Structure for NP0028633 (3beta-acetyl-20,25-epoxydammarane-24beta-ol)