NP-MRD: Showing NP-Card for Hongdoushan A (NP0026093)

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Record Information

Version

2.0

Created at

2021-06-19 18:02:32 UTC

Updated at

2021-06-29 23:51:25 UTC

NP-MRD ID

NP0026093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hongdoushan A

Provided By

JEOL Database JEOL Logo

Description

Hongdoushan A is found in Taxus wallichiana and Taxus yunnanensis. Hongdoushan A was first documented in 2002 (Banskota, A., et al.). Based on a literature review very few articles have been published on Hongdoushan A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120023D          

 80 82  0  0  0  0            999 V2000
   -3.7861    0.6008   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -0.3045   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0529   -2.7465    0.2067 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8448   -1.2025    1.9402 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7869   -1.3088    3.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
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   -1.5729    4.4051   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -0.6249    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.8009    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    2.3205    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.9177    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.8053    4.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    2.3944    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    1.3237    3.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0
 19 18  1  0
 15 16  2  0
 16 17  1  0
  2  1  2  3
 34 15  1  0
  3  4  1  0
 15 13  1  0
 33 74  1  6
 34 27  1  0
 28 29  1  0
 27 28  1  0
 34 35  1  6
 10  9  1  0
 34 36  1  0
 33  2  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  3  8  1  0
 21 23  1  0
  8  9  1  0
 23 25  1  0
 28 33  1  0
 25 26  1  0
 10 11  1  1
 23 24  1  0
 10 12  1  0
 21 22  2  0
 13 14  1  0
  4  5  1  0
 12 13  1  0
  5  6  1  0
 27 69  1  1
  5  7  2  0
 10 33  1  0
 29 30  1  0
 27 19  1  0
 30 31  1  0
 30 32  2  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 13 52  1  6
 28 70  1  1
 12 50  1  0
 12 51  1  0
  3 39  1  6
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 14 53  1  0
 19 59  1  6
 18 57  1  0
 18 58  1  0
  1 37  1  0
  1 38  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 23 60  1  1
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
M  END


  Mrv1652306192120023D          

 80 82  0  0  0  0            999 V2000
   -3.7861    0.6008   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -0.3045   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -1.6631   -0.8716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7563   -1.9111   -1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -1.6004   -2.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -1.8092   -3.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.1845   -3.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -2.7465    0.2067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0063   -2.6326    1.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8448   -1.2025    1.9402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1644   -0.8186    2.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -1.3088    3.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792   -1.6364    2.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4423   -1.6217    3.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -0.7037    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -1.1344    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -2.5695    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -0.1473   -0.6092 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0751    1.1995   -0.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9786    2.2826   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    2.4513   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    1.7389   -3.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    3.6363   -2.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5579    3.1085   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    4.5265   -3.4763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3331    5.2075   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    1.4970    0.9908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0326    1.2609    1.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5711    2.2414    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    3.5028    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    4.3760   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    3.8811    1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.1865    0.7362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3949    0.8024    2.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8972    1.2297    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    1.3375    3.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    0.4038   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    1.5430    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -1.7309   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.9205   -3.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -1.9912   -4.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -2.6870   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545   -2.7048    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -3.7364   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -2.9597    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -3.3549    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    0.1935    3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -0.8575    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -1.5037    3.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -0.4328    3.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -2.1057    3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -2.6741    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.7340    3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -3.2662    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -2.6779   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -2.8780   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.6114   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -0.0009   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    1.2324   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    4.2342   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    2.5110   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    2.4678   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    3.9326   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    3.9411   -4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    5.3032   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    5.8684   -3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    5.8126   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    4.4765   -3.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    2.5779    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    1.5147    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    4.0006   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    5.3930   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    4.4051   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -0.6249    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.8009    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    2.3205    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.9177    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.8053    4.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    2.3944    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    1.3237    3.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2  1  2  3  0  0  0
 34 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 13  1  0  0  0  0
 33 74  1  6  0  0  0
 34 27  1  0  0  0  0
 28 29  1  0  0  0  0
 27 28  1  0  0  0  0
 34 35  1  6  0  0  0
 10  9  1  0  0  0  0
 34 36  1  0  0  0  0
 33  2  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
  3  8  1  0  0  0  0
 21 23  1  0  0  0  0
  8  9  1  0  0  0  0
 23 25  1  0  0  0  0
 28 33  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  1  0  0  0
 23 24  1  0  0  0  0
 10 12  1  0  0  0  0
 21 22  2  0  0  0  0
 13 14  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
  5  6  1  0  0  0  0
 27 69  1  1  0  0  0
  5  7  2  0  0  0  0
 10 33  1  0  0  0  0
 29 30  1  0  0  0  0
 27 19  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 13 52  1  6  0  0  0
 28 70  1  1  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
  3 39  1  6  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 14 53  1  0  0  0  0
 19 59  1  6  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 23 60  1  1  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])C(=C([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O7/c1-10-15(2)27(33)36-22-13-16(3)23-20(32)14-29(9)12-11-21(34-18(5)30)17(4)24(29)26(35-19(6)31)25(22)28(23,7)8/h15,20-22,24-26,32H,4,10-14H2,1-3,5-9H3/t15-,20-,21-,22-,24-,25-,26-,29-/m0/s1

> <INCHI_KEY>
HULFDGRJZFOLFD-BNKKXMPWSA-N

> <FORMULA>
C29H44O7

> <MOLECULAR_WEIGHT>
504.664

> <EXACT_MASS>
504.308703757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05422807592627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,5S,8S,10S,14S)-2,5-bis(acetyloxy)-10-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-14-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.749020327333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4786570928555097

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002

> <JCHEM_REFRACTIVITY>
135.53200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5S,8S,10S,14S)-2,5-bis(acetyloxy)-10-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-14-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
   -3.7861    0.6008   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -0.3045   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -1.6631   -0.8716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7563   -1.9111   -1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -1.6004   -2.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -1.8092   -3.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.1845   -3.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -2.7465    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -2.6326    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -1.2025    1.9402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1644   -0.8186    2.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -1.3088    3.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.6364    2.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4423   -1.6217    3.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -0.7037    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -1.1344    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -2.5695    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -0.1473   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.1995   -0.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9786    2.2826   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    2.4513   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    1.7389   -3.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    3.6363   -2.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5579    3.1085   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    4.5265   -3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    5.2075   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    1.4970    0.9908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0326    1.2609    1.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5711    2.2414    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    3.5028    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    4.3760   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    3.8811    1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.1865    0.7362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3949    0.8024    2.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8972    1.2297    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    1.3375    3.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    0.4038   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    1.5430    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -1.7309   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7059   -1.9912   -4.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2617   -3.3549    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    0.1935    3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -0.8575    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -1.5037    3.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -0.4328    3.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -2.1057    3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -2.6741    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.7340    3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -3.2662    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -2.6779   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -2.8780   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.6114   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -0.0009   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    1.2324   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    4.2342   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    2.5110   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    2.4678   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    3.9326   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    3.9411   -4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    5.3032   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    5.8684   -3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    5.8126   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    4.4765   -3.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    2.5779    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    1.5147    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    4.0006   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    5.3930   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    4.4051   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -0.6249    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.8009    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    2.3205    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.9177    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.8053    4.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    2.3944    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    1.3237    3.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0
 19 18  1  0
 15 16  2  0
 16 17  1  0
  2  1  2  3
 34 15  1  0
  3  4  1  0
 15 13  1  0
 33 74  1  6
 34 27  1  0
 28 29  1  0
 27 28  1  0
 34 35  1  6
 10  9  1  0
 34 36  1  0
 33  2  1  0
 19 20  1  0
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 20 21  1  0
  3  8  1  0
 21 23  1  0
  8  9  1  0
 23 25  1  0
 28 33  1  0
 25 26  1  0
 10 11  1  1
 23 24  1  0
 10 12  1  0
 21 22  2  0
 13 14  1  0
  4  5  1  0
 12 13  1  0
  5  6  1  0
 27 69  1  1
  5  7  2  0
 10 33  1  0
 29 30  1  0
 27 19  1  0
 30 31  1  0
 30 32  2  0
 17 54  1  0
 17 55  1  0
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 13 52  1  6
 28 70  1  1
 12 50  1  0
 12 51  1  0
  3 39  1  6
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 14 53  1  0
 19 59  1  6
 18 57  1  0
 18 58  1  0
  1 37  1  0
  1 38  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
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 23 60  1  1
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
 31 71  1  0
 31 72  1  0
 31 73  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      -3.786   0.601  -0.375  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.806  -0.305  -0.201  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.931  -1.663  -0.872  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.756  -1.911  -1.661  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.857  -1.600  -2.982  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.538  -1.809  -3.662  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.857  -1.185  -3.550  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.053  -2.747   0.207  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.006  -2.633   1.323  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.845  -1.202   1.940  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.164  -0.819   2.679  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.787  -1.309   3.090  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.679  -1.636   2.771  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.442  -1.622   3.970  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.306  -0.704   1.771  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.654  -1.134   0.529  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.790  -2.570   0.087  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.824  -0.147  -0.609  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.075   1.200  -0.447  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.979   2.283  -0.793  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.230   2.451  -2.121  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.793   1.739  -3.015  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.154   3.636  -2.329  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.558   3.108  -2.606  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.658   4.527  -3.476  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.333   5.207  -3.156  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.538   1.497   0.991  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.033   1.261   1.094  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.571   2.241   0.156  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.779   3.503   0.624  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.296   4.376  -0.478  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.573   3.881   1.767  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.577  -0.187   0.736  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.395   0.802   2.079  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.897   1.230   2.002  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.984   1.337   3.478  0.00  0.00           C+0
HETATM   37  H   UNK     0      -4.623   0.404  -1.041  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.822   1.543   0.155  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.833  -1.731  -1.494  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.084  -0.921  -3.535  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.706  -1.991  -4.727  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.032  -2.687  -3.250  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.054  -2.705   0.652  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.955  -3.736  -0.256  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.045  -2.960   0.912  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.262  -3.355   2.109  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.101   0.194   3.093  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.051  -0.858   2.040  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.360  -1.504   3.512  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.858  -0.433   3.733  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.119  -2.106   3.775  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.698  -2.674   2.433  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.373  -1.734   3.711  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.933  -3.266   0.916  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.674  -2.678  -0.552  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.914  -2.878  -0.492  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.428  -0.611  -1.522  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.893  -0.001  -0.805  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.241   1.232  -1.158  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.178   4.234  -1.409  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.586   2.511  -3.524  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.901   2.468  -1.786  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.271   3.933  -2.713  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.544   3.941  -4.397  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.404   5.303  -3.683  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.042   5.868  -3.978  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.413   5.813  -2.247  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.531   4.476  -3.014  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.680   2.578   1.143  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.401   1.515   2.091  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.260   4.001  -0.829  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.434   5.393  -0.100  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.573   4.405  -1.297  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.781  -0.625   0.136  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.461   0.801   2.840  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.998   2.321   2.059  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.419   0.918   1.096  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.491   0.805   4.288  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.266   2.394   3.578  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.085   1.324   3.676  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    1   33    3                                                  
CONECT    3    4    2    8   39                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   40   41   42                                             
CONECT    7    5                                                            
CONECT    8    3    9   43   44                                             
CONECT    9   10    8   45   46                                             
CONECT   10    9   11   12   33                                             
CONECT   11   10   47   48   49                                             
CONECT   12   10   13   50   51                                             
CONECT   13   15   14   12   52                                             
CONECT   14   13   53                                                       
CONECT   15   16   34   13                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   54   55   56                                             
CONECT   18   16   19   57   58                                             
CONECT   19   18   20   27   59                                             
CONECT   20   19   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   25   24   60                                             
CONECT   24   23   61   62   63                                             
CONECT   25   23   26   64   65                                             
CONECT   26   25   66   67   68                                             
CONECT   27   34   28   69   19                                             
CONECT   28   29   27   33   70                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   71   72   73                                             
CONECT   32   30                                                            
CONECT   33   74    2   28   10                                             
CONECT   34   15   27   35   36                                             
CONECT   35   34   75   76   77                                             
CONECT   36   34   78   79   80                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   33                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

RDKit          3D

80 82  0  0  0  0  0  0  0  0999 V2000
   -3.7861    0.6008   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -0.3045   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -1.6631   -0.8716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7563   -1.9111   -1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -1.6004   -2.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -1.8092   -3.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.1845   -3.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -2.7465    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -2.6326    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -1.2025    1.9402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1644   -0.8186    2.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -1.3088    3.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.6364    2.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4423   -1.6217    3.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -0.7037    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -1.1344    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -2.5695    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -0.1473   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9786    2.2826   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    2.4513   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    1.7389   -3.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    3.6363   -2.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3331    5.2075   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8933   -0.0009   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4336    5.3930   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0845    1.3237    3.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₇

Average Mass

504.6640 Da

Monoisotopic Mass

504.30870 Da

IUPAC Name

(1S,2S,3S,5S,8S,10S,14S)-2,5-bis(acetyloxy)-10-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-14-yl (2S)-2-methylbutanoate

Traditional Name

(1S,2S,3S,5S,8S,10S,14S)-2,5-bis(acetyloxy)-10-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-14-yl (2S)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C2=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])C(=C([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H44O7/c1-10-15(2)27(33)36-22-13-16(3)23-20(32)14-29(9)12-11-21(34-18(5)30)17(4)24(29)26(35-19(6)31)25(22)28(23,7)8/h15,20-22,24-26,32H,4,10-14H2,1-3,5-9H3/t15-,20-,21-,22-,24-,25-,26-,29-/m0/s1

InChI Key

HULFDGRJZFOLFD-BNKKXMPWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Taxus wallichiana	LOTUS Database	35616633
Taxus wallichiana var. yunnanensis	JEOL database	Banskota, A., et al, J. Nat. Prod. 65, 1700 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.22	ALOGPS
logP	3.75	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.53 m³·mol⁻¹	ChemAxon
Polarizability	55.05 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

553065

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637453

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Banskota, A., et al. (2002). Banskota, A., et al, J. Nat. Prod. 65, 1700 (2002). J. Nat. Prod..

Showing NP-Card for Hongdoushan A (NP0026093)

MOL for NP0026093 (Hongdoushan A)

3D MOL for NP0026093 (Hongdoushan A)

3D SDF for NP0026093 (Hongdoushan A)

3D-SDF for NP0026093 (Hongdoushan A)

PDB for NP0026093 (Hongdoushan A)

3D PDB for NP0026093 (Hongdoushan A)

SMILES for NP0026093 (Hongdoushan A)

INCHI for NP0026093 (Hongdoushan A)

Structure for NP0026093 (Hongdoushan A)

3D Structure for NP0026093 (Hongdoushan A)