NP-MRD: Showing NP-Card for 6alpha-chloro-5beta,17alpha-dihydroxywithaferin A (NP0040917)

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Record Information

Version

2.0

Created at

2021-06-20 22:57:26 UTC

Updated at

2021-06-30 00:15:08 UTC

NP-MRD ID

NP0040917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6alpha-chloro-5beta,17alpha-dihydroxywithaferin A

Provided By

JEOL Database JEOL Logo

Description

6alpha-chloro-5beta,17alpha-dihydroxywithaferin A is found in Withania somnifera. 6alpha-chloro-5beta,17alpha-dihydroxywithaferin A was first documented in 2011 (Tong, X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100573D          

 75 79  0  0  0  0            999 V2000
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   -4.0292    2.3134    3.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.9291    2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    2.1232    3.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3023    1.3216    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836    1.1323    0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    1.0132    0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    0.8283    1.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -3.8140    3.0289    4.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    2.3134    3.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0
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  3  4  1  0
 19 18  1  0
  4  5  1  0
 18 17  1  0
  2  1  1  0
 31 17  1  0
 27 28  2  0
 26 25  2  0
 17 54  1  6
  9 43  1  1
  3  2  2  0
 12 13  1  1
  8  6  1  0
 31 66  1  1
 31 32  1  0
 19 20  1  0
 36 74  1  0
 36 75  1  0
 10 44  1  6
 11 45  1  0
 11 46  1  0
 11 47  1  0
 26 62  1  0
 25 61  1  0
 23 59  1  1
 19 57  1  6
 18 55  1  0
 18 56  1  0
 33 69  1  0
 33 70  1  0
 32 67  1  0
 32 68  1  0
 15 51  1  0
 15 52  1  0
 14 49  1  0
 14 50  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 24 60  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 22 58  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 13 48  1  0
M  END


  Mrv1652306212100573D          

 75 79  0  0  0  0            999 V2000
   -3.8140    3.0289    4.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    2.3134    3.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.9291    2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    2.1232    3.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2091    0.8637    3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    1.3216    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836    1.1323    0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    1.0132    0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    0.8283    1.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7733    0.5294    0.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5545    1.7146   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    0.0410    1.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0465    1.0919    2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -1.1631    2.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5219   -2.0361    2.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5502   -1.2500    1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7555   -2.0156    0.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5062   -2.7734    1.9382 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7760   -3.4482    1.4163 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5560   -4.3158    2.7915 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -2.4630    0.6861 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7909   -3.2646    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -1.4601    1.6837 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4804   -2.1182    2.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731   -0.2971    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    0.0602   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -0.6591   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -0.3062   -2.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   -1.7229   -0.4711 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6105   -2.7139   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.0118    0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9115   -0.1594   -0.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6525    0.5048   -0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7047   -0.5172    0.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1401   -1.4744   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    2.0341    2.4410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2265    3.9385    4.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    2.3858    5.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    3.3353    5.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154    2.7572    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186    2.5953    4.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4654    0.5582    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -0.0673    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2893   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    2.5578    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    1.4166   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    2.0815   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    1.8322    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.7784    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -0.8257    3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -3.0120    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -2.2162    3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.4974    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -2.7640    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -3.5397    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -2.0877    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -4.2570    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452   -3.2487    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119   -1.0705    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753   -2.7877    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    0.2737    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900    0.8910   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -3.5294   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -3.1639   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -2.2176   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -0.2903    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    0.6417   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -0.7620   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    1.2554    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    1.0518   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.0483   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -0.9119   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.2031   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.8322    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    2.9371    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  1  0  0  0  0
 34 16  1  0  0  0  0
  2 36  1  0  0  0  0
 26 27  1  0  0  0  0
 25 23  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 14  1  0  0  0  0
 23 21  1  0  0  0  0
 29 27  1  0  0  0  0
 12 10  1  0  0  0  0
 29 21  1  0  0  0  0
 29 30  1  6  0  0  0
 36  9  1  0  0  0  0
 23 24  1  0  0  0  0
  9  8  1  0  0  0  0
 16 53  1  1  0  0  0
  6  3  1  0  0  0  0
 34 35  1  6  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  6  0  0  0
 29 31  1  0  0  0  0
  6  7  2  0  0  0  0
 21 19  1  0  0  0  0
  3  4  1  0  0  0  0
 19 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 17  1  0  0  0  0
  2  1  1  0  0  0  0
 31 17  1  0  0  0  0
 27 28  2  0  0  0  0
 26 25  2  0  0  0  0
 17 54  1  6  0  0  0
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  3  2  2  0  0  0  0
 12 13  1  1  0  0  0
  8  6  1  0  0  0  0
 31 66  1  1  0  0  0
 31 32  1  0  0  0  0
 19 20  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 10 44  1  6  0  0  0
 11 45  1  0  0  0  0
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 26 62  1  0  0  0  0
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 23 59  1  1  0  0  0
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 18 55  1  0  0  0  0
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 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
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 15 51  1  0  0  0  0
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 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 24 60  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 22 58  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 13 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC1=O)[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]([H])(Cl)[C@]4(O[H])[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H39ClO7/c1-14-11-20(36-24(33)17(14)13-30)15(2)27(34)10-8-18-16-12-21(29)28(35)23(32)6-5-22(31)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-21,23,30,32,34-35H,7-13H2,1-4H3/t15-,16+,18+,19+,20-,21+,23+,25+,26+,27+,28+/m1/s1

> <INCHI_KEY>
PILJPDJXARWZKZ-DBZLVEAZSA-N

> <FORMULA>
C28H39ClO7

> <MOLECULAR_WEIGHT>
523.06

> <EXACT_MASS>
522.2384313

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.90359008341973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1R)-1-[(1S,2R,6S,7R,8S,10S,11S,14S,15S)-8-chloro-6,7,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.6571193599999985

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.865562141237092

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.362575974497489

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8538517264715404

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
135.18509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1R)-1-[(1S,2R,6S,7R,8S,10S,11S,14S,15S)-8-chloro-6,7,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -3.8140    3.0289    4.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    2.3134    3.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.9291    2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    2.1232    3.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2091    0.8637    3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    1.3216    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836    1.1323    0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    1.0132    0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    0.8283    1.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7733    0.5294    0.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5545    1.7146   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    0.0410    1.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0465    1.0919    2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -1.1631    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -2.0361    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -1.2500    1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7555   -2.0156    0.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5062   -2.7734    1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -3.4482    1.4163 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5560   -4.3158    2.7915 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -2.4630    0.6861 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7909   -3.2646    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -1.4601    1.6837 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4804   -2.1182    2.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731   -0.2971    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    0.0602   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -0.6591   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -0.3062   -2.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   -1.7229   -0.4711 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6105   -2.7139   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.0118    0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9115   -0.1594   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    0.5048   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -0.5172    0.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1401   -1.4744   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    2.0341    2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    3.9385    4.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1269   -0.0673    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0577    2.5578    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    1.4166   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    2.0815   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    1.8322    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.7784    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -0.8257    3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -3.0120    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -2.2162    3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.4974    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -2.7640    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -3.5397    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4991   -4.2570    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452   -3.2487    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119   -1.0705    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753   -2.7877    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    0.2737    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900    0.8910   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -3.5294   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -3.1639   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -2.2176   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -0.2903    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    0.6417   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -0.7620   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    1.2554    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    1.0518   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.0483   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -0.9119   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.2031   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.8322    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    2.9371    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 34 33  1  0
 33 32  1  0
 34 16  1  0
  2 36  1  0
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 36  9  1  0
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 34 35  1  6
 10  9  1  0
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 21 22  1  6
 29 31  1  0
  6  7  2  0
 21 19  1  0
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 18 17  1  0
  2  1  1  0
 31 17  1  0
 27 28  2  0
 26 25  2  0
 17 54  1  6
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  3  2  2  0
 12 13  1  1
  8  6  1  0
 31 66  1  1
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  1 38  1  0
  1 39  1  0
 13 48  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.814   3.029   4.510  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.029   2.313   3.204  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.224   1.929   2.703  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.572   2.123   3.339  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.209   0.864   3.529  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.302   1.322   1.345  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.384   1.132   0.797  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.137   1.013   0.728  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.944   0.828   1.525  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.773   0.529   0.534  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.555   1.715  -0.422  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.461   0.041   1.227  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.047   1.092   2.060  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.743  -1.163   2.178  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.522  -2.036   2.204  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.550  -1.250   1.403  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.756  -2.016   0.835  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.506  -2.773   1.938  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.776  -3.448   1.416  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       5.556  -4.316   2.792  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       5.742  -2.463   0.686  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.791  -3.265   0.088  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.418  -1.460   1.684  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.480  -2.118   2.381  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.073  -0.297   1.018  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.868   0.060  -0.252  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.893  -0.659  -1.101  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.800  -0.306  -2.277  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.971  -1.723  -0.471  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.611  -2.714  -1.611  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.694  -1.012   0.106  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.912  -0.159  -0.927  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.653   0.505  -0.338  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.705  -0.517   0.325  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.140  -1.474  -0.758  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.756   2.034   2.441  0.00  0.00           C+0
HETATM   37  H   UNK     0      -3.227   3.938   4.343  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.262   2.386   5.203  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.737   3.335   5.005  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.215   2.757   2.719  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.519   2.595   4.321  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.465   0.558   2.635  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.127  -0.067   2.132  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.143  -0.289  -0.099  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.058   2.558   0.065  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.954   1.417  -1.284  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.503   2.082  -0.828  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.325   1.832   1.496  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.576  -1.778   1.819  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.985  -0.826   3.193  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.319  -3.012   1.748  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.856  -2.216   3.231  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.964  -0.497   2.094  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.395  -2.764   0.122  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.845  -3.540   2.362  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.745  -2.088   2.761  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.499  -4.257   0.732  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.545  -3.249   0.715  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.712  -1.071   2.424  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.075  -2.788   2.966  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.782   0.274   1.614  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.390   0.891  -0.713  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.965  -3.529  -1.276  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.511  -3.164  -2.046  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.096  -2.218  -2.440  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.038  -0.290   0.863  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.554   0.642  -1.309  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.626  -0.762  -1.793  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.986   1.255   0.389  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.146   1.052  -1.137  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.917  -2.048  -1.269  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.389  -0.912  -1.535  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.566  -2.203  -0.348  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.952   1.832   3.154  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.497   2.937   1.878  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2   36    1    3                                                  
CONECT    3    6    4    2                                                  
CONECT    4    3    5   40   41                                             
CONECT    5    4   42                                                       
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9   36    8   10   43                                             
CONECT   10   12    9   11   44                                             
CONECT   11   10   45   46   47                                             
CONECT   12   34   14   10   13                                             
CONECT   13   12   48                                                       
CONECT   14   15   12   49   50                                             
CONECT   15   16   14   51   52                                             
CONECT   16   17   34   15   53                                             
CONECT   17   16   18   31   54                                             
CONECT   18   19   17   55   56                                             
CONECT   19   21   18   20   57                                             
CONECT   20   19                                                            
CONECT   21   23   29   22   19                                             
CONECT   22   21   58                                                       
CONECT   23   25   21   24   59                                             
CONECT   24   23   60                                                       
CONECT   25   23   26   61                                                  
CONECT   26   27   25   62                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   21   30   31                                             
CONECT   30   29   63   64   65                                             
CONECT   31   29   17   66   32                                             
CONECT   32   33   31   67   68                                             
CONECT   33   34   32   69   70                                             
CONECT   34   33   16   12   35                                             
CONECT   35   34   71   72   73                                             
CONECT   36    2    9   74   75                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
   -3.8140    3.0289    4.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    2.3134    3.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.9291    2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    2.1232    3.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2091    0.8637    3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    1.3216    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836    1.1323    0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    1.0132    0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    0.8283    1.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7733    0.5294    0.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5545    1.7146   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    0.0410    1.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0465    1.0919    2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -1.1631    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -2.0361    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -1.2500    1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7555   -2.0156    0.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5062   -2.7734    1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -3.4482    1.4163 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5560   -4.3158    2.7915 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -2.4630    0.6861 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7909   -3.2646    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -1.4601    1.6837 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4804   -2.1182    2.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731   -0.2971    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    0.0602   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -0.6591   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -0.3062   -2.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   -1.7229   -0.4711 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6105   -2.7139   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.0118    0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9115   -0.1594   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    0.5048   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -0.5172    0.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1401   -1.4744   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    2.0341    2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    3.9385    4.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    2.3858    5.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    3.3353    5.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154    2.7572    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186    2.5953    4.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4654    0.5582    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -0.0673    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2893   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    2.5578    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    1.4166   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    2.0815   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    1.8322    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.7784    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -0.8257    3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -3.0120    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -2.2162    3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.4974    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -2.7640    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -3.5397    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -2.0877    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -4.2570    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452   -3.2487    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119   -1.0705    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753   -2.7877    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    0.2737    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900    0.8910   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -3.5294   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -3.1639   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -2.2176   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -0.2903    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    0.6417   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -0.7620   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    1.2554    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    1.0518   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.0483   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -0.9119   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.2031   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.8322    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    2.9371    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 34 33  1  0
 33 32  1  0
 34 16  1  0
  2 36  1  0
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 25 23  1  0
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 15 14  1  0
 12 34  1  0
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  6  7  2  0
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  3  4  1  0
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  4  5  1  0
 18 17  1  0
  2  1  1  0
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  9 43  1  1
  3  2  2  0
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  5 42  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 13 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₉ClO₇

Average Mass

523.0600 Da

Monoisotopic Mass

522.23843 Da

IUPAC Name

(6R)-6-[(1R)-1-[(1S,2R,6S,7R,8S,10S,11S,14S,15S)-8-chloro-6,7,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC1=O)[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]([H])(Cl)[C@]4(O[H])[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C28H39ClO7/c1-14-11-20(36-24(33)17(14)13-30)15(2)27(34)10-8-18-16-12-21(29)28(35)23(32)6-5-22(31)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-21,23,30,32,34-35H,7-13H2,1-4H3/t15-,16+,18+,19+,20-,21+,23+,25+,26+,27+,28+/m1/s1

InChI Key

PILJPDJXARWZKZ-DBZLVEAZSA-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
Withania somnifera	JEOL database	Tong, X., et al, Phyto. Lett. 4, 411 (2011)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.26	ALOGPS
logP	2.66	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.19 m³·mol⁻¹	ChemAxon
Polarizability	55.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Tong, X., et al. (2011). Tong, X., et al, Phyto. Lett. 4, 411 (2011). Phyto. Lett..

Showing NP-Card for 6alpha-chloro-5beta,17alpha-dihydroxywithaferin A (NP0040917)

MOL for NP0040917 (6alpha-chloro-5beta,17alpha-dihydroxywithaferin A)

3D MOL for NP0040917 (6alpha-chloro-5beta,17alpha-dihydroxywithaferin A)

3D SDF for NP0040917 (6alpha-chloro-5beta,17alpha-dihydroxywithaferin A)

3D-SDF for NP0040917 (6alpha-chloro-5beta,17alpha-dihydroxywithaferin A)

PDB for NP0040917 (6alpha-chloro-5beta,17alpha-dihydroxywithaferin A)

3D PDB for NP0040917 (6alpha-chloro-5beta,17alpha-dihydroxywithaferin A)

SMILES for NP0040917 (6alpha-chloro-5beta,17alpha-dihydroxywithaferin A)

INCHI for NP0040917 (6alpha-chloro-5beta,17alpha-dihydroxywithaferin A)

Structure for NP0040917 (6alpha-chloro-5beta,17alpha-dihydroxywithaferin A)

3D Structure for NP0040917 (6alpha-chloro-5beta,17alpha-dihydroxywithaferin A)