NP-MRD: Showing NP-Card for 6alpha-chloro-5beta-hydroxywithaferin A (NP0040918)

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Record Information

Version

2.0

Created at

2021-06-20 22:57:28 UTC

Updated at

2021-06-30 00:15:08 UTC

NP-MRD ID

NP0040918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6alpha-chloro-5beta-hydroxywithaferin A

Provided By

JEOL Database JEOL Logo

Description

6Alpha-Chloro-5beta-hydroxywithaferin A belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. 6alpha-chloro-5beta-hydroxywithaferin A is found in Vassobia breviflora, Withania aristata and Withania somnifera. 6alpha-chloro-5beta-hydroxywithaferin A was first documented in 2011 (Tong, X., et al.). Based on a literature review very few articles have been published on 6alpha-Chloro-5beta-hydroxywithaferin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100573D          

 74 78  0  0  0  0            999 V2000
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   -3.9857    3.5698   -3.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
   -3.7403    5.0516   -2.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    3.5698   -3.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0
 20 18  1  0
  3  4  1  0
 18 17  1  0
  4  5  1  0
 17 16  1  0
  2  1  1  0
 30 16  1  0
 26 27  2  0
 25 24  2  0
 16 53  1  1
  9 42  1  1
  3  2  2  0
 30 65  1  6
  8  6  1  0
 18 19  1  0
 35 73  1  0
 35 74  1  0
 10 43  1  1
 11 44  1  0
 11 45  1  0
 11 46  1  0
 25 61  1  0
 24 60  1  0
 22 58  1  6
 18 56  1  1
 17 54  1  0
 17 55  1  0
 32 68  1  0
 32 69  1  0
 31 66  1  0
 31 67  1  0
 14 50  1  0
 14 51  1  0
 12 47  1  6
 13 48  1  0
 13 49  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 23 59  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 21 57  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306212100573D          

 74 78  0  0  0  0            999 V2000
   -3.7403    5.0516   -2.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    3.5698   -3.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    2.9925   -3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    3.6917   -3.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6283    4.7476   -2.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    1.5176   -3.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555    0.9968   -3.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    0.7763   -3.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.3666   -2.2460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0146    0.3385   -2.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3975    0.0121   -3.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    0.7884   -1.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5771    1.0989    0.3276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5114    0.7928    1.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7483    0.5296    0.5769 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9109   -0.2074    1.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3309    0.4883    2.5567 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5667   -0.1572    3.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9506    0.7339    4.7068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -0.2503    2.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7971   -1.0419    2.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.1594    1.9035 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2083    1.5773    3.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    1.1750    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    0.1993   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -0.9805   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.8674   -0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -1.0062    0.8956 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0640   -2.5037    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -0.2950    0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6477   -0.8917   -1.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4034   -0.2037   -1.6946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2276   -0.1752   -0.7020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2919   -1.6122   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    2.7165   -2.8266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8361    5.3034   -3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    5.3740   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    5.6367   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3533    3.0163   -3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189    4.1077   -4.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5192    5.1209   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4800   -0.5913   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.9314   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.7981   -3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1342    1.5223    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -1.2174    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    0.4420    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    1.5537    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -1.1606    3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.4068    3.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.9206    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    1.7357    3.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    2.0357    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097    0.2289   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -3.0584    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -3.0048    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -2.6477    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    0.7381    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -0.7960   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -1.9625   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -0.7257   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    0.8196   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -1.6338    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -2.0839   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -2.2657   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    2.6093   -3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    3.2137   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
 16 15  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 33 15  1  0  0  0  0
  2 35  1  0  0  0  0
 25 26  1  0  0  0  0
 24 22  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 12 33  1  0  0  0  0
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 22 20  1  0  0  0  0
 28 26  1  0  0  0  0
 12 10  1  0  0  0  0
 28 20  1  0  0  0  0
 28 29  1  1  0  0  0
 35  9  1  0  0  0  0
 22 23  1  0  0  0  0
  9  8  1  0  0  0  0
 15 52  1  6  0  0  0
  6  3  1  0  0  0  0
 33 34  1  1  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  1  0  0  0
 28 30  1  0  0  0  0
  6  7  2  0  0  0  0
 20 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 30 16  1  0  0  0  0
 26 27  2  0  0  0  0
 25 24  2  0  0  0  0
 16 53  1  1  0  0  0
  9 42  1  1  0  0  0
  3  2  2  0  0  0  0
 30 65  1  6  0  0  0
  8  6  1  0  0  0  0
 18 19  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
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 22 58  1  6  0  0  0
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 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
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 29 62  1  0  0  0  0
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 29 64  1  0  0  0  0
 23 59  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 21 57  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040918

> <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([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/C28H39ClO6/c1-14-11-21(35-25(33)17(14)13-30)15(2)18-5-6-19-16-12-22(29)28(34)24(32)8-7-23(31)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-22,24,30,32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,24-,26+,27-,28-/m0/s1

> <INCHI_KEY>
YCFROFMCBMCGDC-PNJOURQRSA-N

> <FORMULA>
C28H39ClO6

> <MOLECULAR_WEIGHT>
507.06

> <EXACT_MASS>
506.2435167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.38259393339314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S)-1-[(1S,2R,6S,7R,8S,10S,11S,14R,15S)-8-chloro-6,7-dihydroxy-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>
2.65

> <JCHEM_LOGP>
3.774862397999998

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.214242187091152

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.370423601174185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8538493304385115

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
133.7558

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S)-1-[(1S,2R,6S,7R,8S,10S,11S,14R,15S)-8-chloro-6,7-dihydroxy-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

 74 78  0  0  0  0  0  0  0  0999 V2000
   -3.7403    5.0516   -2.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    3.5698   -3.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    2.9925   -3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    3.6917   -3.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283    4.7476   -2.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    1.5176   -3.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555    0.9968   -3.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    0.7763   -3.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.3666   -2.2460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0146    0.3385   -2.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3975    0.0121   -3.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    0.7884   -1.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5771    1.0989    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7483    0.5296    0.5769 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9109   -0.2074    1.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3309    0.4883    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.1572    3.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9506    0.7339    4.7068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -0.2503    2.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7971   -1.0419    2.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.1594    1.9035 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2083    1.5773    3.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    1.1750    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    0.1993   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -0.9805   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.8674   -0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -1.0062    0.8956 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0640   -2.5037    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -0.2950    0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6477   -0.8917   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.2037   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.1752   -0.7020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2919   -1.6122   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    2.7165   -2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    5.3034   -3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    5.3740   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4800   -0.5913   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.9314   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4990    1.7217   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.4863    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    2.1496    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -0.0832    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5820   -1.2174    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    0.4420    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3089   -1.1606    3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.4068    3.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.9206    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    1.7357    3.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    2.0357    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097    0.2289   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -3.0584    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -3.0048    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -2.6477    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    0.7381    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -0.7960   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -1.9625   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -0.7257   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    0.8196   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -1.6338    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -2.0839   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -2.2657   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    2.6093   -3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    3.2137   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 16 15  1  0
 33 32  1  0
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 25 26  1  0
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 35  9  1  0
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  9  8  1  0
 15 52  1  6
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 33 34  1  1
 10  9  1  0
 10 11  1  0
 20 21  1  1
 28 30  1  0
  6  7  2  0
 20 18  1  0
  3  4  1  0
 18 17  1  0
  4  5  1  0
 17 16  1  0
  2  1  1  0
 30 16  1  0
 26 27  2  0
 25 24  2  0
 16 53  1  1
  9 42  1  1
  3  2  2  0
 30 65  1  6
  8  6  1  0
 18 19  1  0
 35 73  1  0
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 25 61  1  0
 24 60  1  0
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 21 57  1  0
  4 39  1  0
  4 40  1  0
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  1 36  1  0
  1 37  1  0
  1 38  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      -3.740   5.052  -2.966  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.986   3.570  -3.022  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.189   2.993  -3.241  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.513   3.692  -3.378  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.628   4.748  -2.427  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.270   1.518  -3.446  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.255   0.997  -3.956  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.194   0.776  -3.082  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.177   1.367  -2.246  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.015   0.339  -2.100  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.397   0.012  -3.467  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.948   0.788  -1.062  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.577   1.099   0.328  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.511   0.793   1.388  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.748   0.530   0.577  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.911  -0.207   1.256  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.331   0.488   2.557  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.567  -0.157   3.186  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       3.951   0.734   4.707  0.00  0.00          Cl+0
HETATM   20  C   UNK     0       4.779  -0.250   2.208  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.797  -1.042   2.870  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.394   1.159   1.904  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.208   1.577   3.004  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.317   1.175   0.731  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.401   0.199  -0.176  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.511  -0.981  -0.116  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.691  -1.867  -0.951  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.347  -1.006   0.896  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.064  -2.504   1.194  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.099  -0.295   0.256  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.648  -0.892  -1.103  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.403  -0.204  -1.695  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.228  -0.175  -0.702  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.292  -1.612  -0.454  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.760   2.716  -2.827  0.00  0.00           C+0
HETATM   36  H   UNK     0      -2.836   5.303  -3.532  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.598   5.374  -1.930  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.550   5.637  -3.410  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.353   3.016  -3.190  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.619   4.108  -4.386  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.519   5.121  -2.538  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.642   1.511  -1.262  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.480  -0.591  -1.746  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.848  -0.931  -3.433  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.711   0.798  -3.797  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.163  -0.112  -4.240  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.499   1.722  -1.431  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.465   0.486   0.521  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.884   2.150   0.380  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.800  -0.083   1.980  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.388   1.633   2.079  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.134   1.522   0.289  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.582  -1.217   1.523  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.501   0.442   3.273  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.509   1.554   2.365  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.309  -1.161   3.540  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.423  -0.407   3.279  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.626   1.921   1.737  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.614   1.736   3.764  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.975   2.036   0.636  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.110   0.229  -0.996  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.789  -3.058   0.291  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.955  -3.005   1.591  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.257  -2.648   1.916  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.397   0.738   0.023  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.455  -0.796  -1.838  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.446  -1.962  -1.006  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.134  -0.726  -2.617  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.673   0.820  -1.986  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.158  -1.634   0.214  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.598  -2.084  -1.394  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.464  -2.266  -0.012  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.264   2.609  -3.797  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.066   3.214  -2.141  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   35    1    3                                                  
CONECT    3    6    4    2                                                  
CONECT    4    3    5   39   40                                             
CONECT    5    4   41                                                       
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9   35    8   10   42                                             
CONECT   10   12    9   11   43                                             
CONECT   11   10   44   45   46                                             
CONECT   12   33   13   10   47                                             
CONECT   13   14   12   48   49                                             
CONECT   14   15   13   50   51                                             
CONECT   15   16   33   14   52                                             
CONECT   16   15   17   30   53                                             
CONECT   17   18   16   54   55                                             
CONECT   18   20   17   19   56                                             
CONECT   19   18                                                            
CONECT   20   22   28   21   18                                             
CONECT   21   20   57                                                       
CONECT   22   24   20   23   58                                             
CONECT   23   22   59                                                       
CONECT   24   22   25   60                                                  
CONECT   25   26   24   61                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   20   29   30                                             
CONECT   29   28   62   63   64                                             
CONECT   30   31   28   16   65                                             
CONECT   31   30   32   66   67                                             
CONECT   32   33   31   68   69                                             
CONECT   33   32   15   12   34                                             
CONECT   34   33   70   71   72                                             
CONECT   35    2    9   73   74                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
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   -3.9857    3.5698   -3.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    2.9925   -3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    3.6917   -3.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283    4.7476   -2.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    1.5176   -3.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555    0.9968   -3.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    0.7763   -3.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.3666   -2.2460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0146    0.3385   -2.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3975    0.0121   -3.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    0.7884   -1.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5771    1.0989    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    0.7928    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9109   -0.2074    1.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3309    0.4883    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.1572    3.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9506    0.7339    4.7068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.3945    1.1594    1.9035 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2083    1.5773    3.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4010    0.1993   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3466   -1.0062    0.8956 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0640   -2.5037    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -0.2950    0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6477   -0.8917   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.2037   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.1752   -0.7020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2919   -1.6122   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    2.7165   -2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    5.3034   -3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    5.3740   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3533    3.0163   -3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189    4.1077   -4.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6415    1.5113   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8837    2.1496    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -0.0832    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    1.6326    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    1.5223    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -1.2174    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    0.4420    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    1.5537    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -1.1606    3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.4068    3.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.9206    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    1.7357    3.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    2.0357    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097    0.2289   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -3.0584    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -3.0048    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -2.6477    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    0.7381    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -0.7960   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -1.9625   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -0.7257   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    0.8196   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -1.6338    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -2.0839   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -2.2657   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    2.6093   -3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    3.2137   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 16 15  1  0
 33 32  1  0
 32 31  1  0
 33 15  1  0
  2 35  1  0
 25 26  1  0
 24 22  1  0
 15 14  1  0
 14 13  1  0
 12 33  1  0
 12 13  1  0
 22 20  1  0
 28 26  1  0
 12 10  1  0
 28 20  1  0
 28 29  1  1
 35  9  1  0
 22 23  1  0
  9  8  1  0
 15 52  1  6
  6  3  1  0
 33 34  1  1
 10  9  1  0
 10 11  1  0
 20 21  1  1
 28 30  1  0
  6  7  2  0
 20 18  1  0
  3  4  1  0
 18 17  1  0
  4  5  1  0
 17 16  1  0
  2  1  1  0
 30 16  1  0
 26 27  2  0
 25 24  2  0
 16 53  1  1
  9 42  1  1
  3  2  2  0
 30 65  1  6
  8  6  1  0
 18 19  1  0
 35 73  1  0
 35 74  1  0
 10 43  1  1
 11 44  1  0
 11 45  1  0
 11 46  1  0
 25 61  1  0
 24 60  1  0
 22 58  1  6
 18 56  1  1
 17 54  1  0
 17 55  1  0
 32 68  1  0
 32 69  1  0
 31 66  1  0
 31 67  1  0
 14 50  1  0
 14 51  1  0
 12 47  1  6
 13 48  1  0
 13 49  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 23 59  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 21 57  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Value	Source
6a-Chloro-5b-hydroxywithaferin a	Generator
6Α-chloro-5β-hydroxywithaferin a	Generator

Chemical Formula

C₂₈H₃₉ClO₆

Average Mass

507.0600 Da

Monoisotopic Mass

506.24352 Da

IUPAC Name

(6R)-6-[(1S)-1-[(1S,2R,6S,7R,8S,10S,11S,14R,15S)-8-chloro-6,7-dihydroxy-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([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/C28H39ClO6/c1-14-11-21(35-25(33)17(14)13-30)15(2)18-5-6-19-16-12-22(29)28(34)24(32)8-7-23(31)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-22,24,30,32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,24-,26+,27-,28-/m0/s1

InChI Key

YCFROFMCBMCGDC-PNJOURQRSA-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
Vassobia breviflora	LOTUS Database	35616633
Withania aristata	LOTUS Database	35616633
Withania somnifera	JEOL database	Tong, X., et al, Phyto. Lett. 4, 411 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
26-hydroxysteroid
6-halo-steroid
Halo-steroid
4-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
Dihydropyranone
Cyclohexenone
Pyran
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Chlorohydrin
Halohydrin
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Alkyl chloride
Organohalogen compound
Carbonyl group
Organooxygen compound
Alkyl halide
Organochloride
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	2.65	ALOGPS
logP	3.77	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.76 m³·mol⁻¹	ChemAxon
Polarizability	55.38 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28505809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70686220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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-hydroxywithaferin A (NP0040918)

MOL for NP0040918 (6alpha-chloro-5beta-hydroxywithaferin A)

3D MOL for NP0040918 (6alpha-chloro-5beta-hydroxywithaferin A)

3D SDF for NP0040918 (6alpha-chloro-5beta-hydroxywithaferin A)

3D-SDF for NP0040918 (6alpha-chloro-5beta-hydroxywithaferin A)

PDB for NP0040918 (6alpha-chloro-5beta-hydroxywithaferin A)

3D PDB for NP0040918 (6alpha-chloro-5beta-hydroxywithaferin A)

SMILES for NP0040918 (6alpha-chloro-5beta-hydroxywithaferin A)

INCHI for NP0040918 (6alpha-chloro-5beta-hydroxywithaferin A)

Structure for NP0040918 (6alpha-chloro-5beta-hydroxywithaferin A)

3D Structure for NP0040918 (6alpha-chloro-5beta-hydroxywithaferin A)