NP-MRD: Showing NP-Card for 12-desacetyl-iso-brianthein X (NP0035152)

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Record Information

Version

2.0

Created at

2021-06-20 18:40:39 UTC

Updated at

2021-06-30 00:05:58 UTC

NP-MRD ID

NP0035152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-desacetyl-iso-brianthein X

Provided By

JEOL Database JEOL Logo

Description

12-desacetyl-iso-brianthein X is found in B. polyanthes. 12-desacetyl-iso-brianthein X was first documented in 2010 (Cronan, J. M., et al.). Based on a literature review very few articles have been published on (1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-8-chloro-3,12,17-trihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0³,⁷.0¹⁴,¹⁶]Octadeca-8,10-dien-2-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120403D          

 60 63  0  0  0  0            999 V2000
    2.8449    1.6524    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    1.8278    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    2.8049   -0.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.7542    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.7784   -0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5046   -0.5395   -1.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2080   -0.1564   -2.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3189    0.5694   -3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8503   -1.8982   -2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -2.4366   -3.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6616   -3.4244   -2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -2.4976   -2.4990 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0615   -0.8995   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.5571   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5562    0.4262    2.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3964    2.5130    2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    3.4533    2.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5533    1.1249    0.6667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7865    0.9480   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.7697    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    2.5293    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2583   -1.1188   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.5318   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    1.4564   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -0.0719   -3.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    0.9082   -4.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -1.1328   -4.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -2.8682   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -2.7535   -4.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 13 12  1  0  0  0  0
  6 14  1  0  0  0  0
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 30  5  1  0  0  0  0
  9 10  1  0  0  0  0
 24 22  1  0  0  0  0
  6 36  1  1  0  0  0
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 22 20  2  0  0  0  0
 18 16  1  0  0  0  0
  6  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  1  0  0  0  0
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 14 13  1  0  0  0  0
 22 23  1  0  0  0  0
 13 11  1  0  0  0  0
 30 31  1  6  0  0  0
 11  9  1  0  0  0  0
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  9  7  1  0  0  0  0
 14 15  1  6  0  0  0
 26 27  2  0  0  0  0
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  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
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    1.7122    1.8278    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    2.8049   -0.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2080   -0.1564   -2.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120403D          

 60 63  0  0  0  0            999 V2000
    2.8449    1.6524    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    1.8278    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    2.8049   -0.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9417    3.4533    2.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    2.5898    1.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4528    1.5627    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2583   -1.1188   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.5318   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    1.4564   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -0.0719   -3.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    0.9082   -4.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -1.1328   -4.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -2.8682   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -2.7535   -4.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -2.9084   -2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -1.6034   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.0683   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.5218   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -3.1210    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -4.2398   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -1.7974    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -1.5369    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -4.1411    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -3.6283    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -3.8777    3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    0.5399    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    2.8893    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    3.4661   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    3.5777   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    4.6253    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.0064   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 13 12  1  0  0  0  0
  6 14  1  0  0  0  0
 11 12  1  0  0  0  0
 30  5  1  0  0  0  0
  9 10  1  0  0  0  0
 24 22  1  0  0  0  0
  6 36  1  1  0  0  0
 24 30  1  0  0  0  0
 22 20  2  0  0  0  0
 18 16  1  0  0  0  0
  6  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 24 25  1  0  0  0  0
 14 13  1  0  0  0  0
 22 23  1  0  0  0  0
 13 11  1  0  0  0  0
 30 31  1  6  0  0  0
 11  9  1  0  0  0  0
 28 29  1  0  0  0  0
  9  7  1  0  0  0  0
 14 15  1  6  0  0  0
 26 27  2  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
 20 19  1  0  0  0  0
  4  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
  5 35  1  6  0  0  0
 18 50  1  0  0  0  0
 16 48  1  1  0  0  0
 19 51  1  0  0  0  0
 13 44  1  6  0  0  0
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  9 41  1  6  0  0  0
  7 37  1  1  0  0  0
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  8 38  1  0  0  0  0
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  8 40  1  0  0  0  0
 17 49  1  0  0  0  0
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 24 55  1  1  0  0  0
 28 56  1  1  0  0  0
 31 60  1  0  0  0  0
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 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2([H])O[C@]2([H])[C@@]2(C([H])([H])[H])[C@]([H])([C@@]1([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(O[H])[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C(Cl)=C(/C(/[H])=C([H])\[C@]2([H])O[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClO8/c1-8-6-7-12(25)21(5)13(9(2)15(26)16-19(21)30-16)17(29-11(4)24)22(28)10(3)20(27)31-18(22)14(8)23/h6-7,9-10,12-13,15-19,25-26,28H,1-5H3/b7-6-,14-8+/t9-,10+,12+,13-,15+,16+,17+,18+,19+,21-,22-/m1/s1

> <INCHI_KEY>
DYHQRVRGNQXKEM-MCEWDJTQSA-N

> <FORMULA>
C22H29ClO8

> <MOLECULAR_WEIGHT>
456.92

> <EXACT_MASS>
456.1550956

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.02807092689224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-8-chloro-3,12,17-trihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-2-yl acetate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.5573019786666663

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.720533868417963

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.292914520813948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.138183537143232

> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000001

> <JCHEM_REFRACTIVITY>
109.84389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-8-chloro-3,12,17-trihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.8449    1.6524    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5046   -0.5395   -1.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2080   -0.1564   -2.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3189    0.5694   -3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -1.3976   -3.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8503   -1.8982   -2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -2.4366   -3.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6616   -3.4244   -2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -2.4976   -2.4990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6926   -1.5781   -1.2727 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0615   -0.8995   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.5571   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8225   -3.5294   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3132   -1.8571    2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -2.0653    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -3.4986    2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.0330    2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -1.3096    1.9794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    0.4262    2.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4247    1.2348    2.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    2.5130    2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    3.4533    2.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    2.5898    1.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0642    3.6136    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.1249    0.6667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7865    0.9480   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.7697    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    2.5293    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.5627    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    1.5946   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -1.1188   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.5318   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    1.4564   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -0.0719   -3.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3541   -1.1328   -4.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -2.8682   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -2.7535   -4.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -2.9084   -2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -1.6034   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.0683   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.5218   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -3.1210    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -4.2398   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -1.7974    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -1.5369    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -4.1411    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -3.6283    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -3.8777    3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    0.5399    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    2.8893    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    3.4661   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    3.5777   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    4.6253    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.0064   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 13 12  1  0
  6 14  1  0
 11 12  1  0
 30  5  1  0
  9 10  1  0
 24 22  1  0
  6 36  1  1
 24 30  1  0
 22 20  2  0
 18 16  1  0
  6  5  1  0
 14 16  1  0
  6  7  1  0
 30 28  1  0
 28 26  1  0
 26 25  1  0
 24 25  1  0
 14 13  1  0
 22 23  1  0
 13 11  1  0
 30 31  1  6
 11  9  1  0
 28 29  1  0
  9  7  1  0
 14 15  1  6
 26 27  2  0
 20 21  1  0
  5  4  1  0
 20 19  1  0
  4  2  1  0
  7  8  1  0
  2  1  1  0
 18 19  2  0
  2  3  2  0
  5 35  1  6
 18 50  1  0
 16 48  1  1
 19 51  1  0
 13 44  1  6
 11 43  1  6
  9 41  1  6
  7 37  1  1
 21 52  1  0
 21 53  1  0
 21 54  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 17 49  1  0
 10 42  1  0
 24 55  1  1
 28 56  1  1
 31 60  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.845   1.652   1.472  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.712   1.828   0.507  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.559   2.805  -0.209  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.873   0.754   0.570  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.314   0.778  -0.244  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.505  -0.540  -1.092  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.208  -0.156  -2.458  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.319   0.569  -3.478  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.849  -1.398  -3.091  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.850  -1.898  -2.202  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.814  -2.437  -3.352  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.662  -3.424  -2.330  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.431  -2.498  -2.499  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.693  -1.578  -1.273  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.062  -0.900  -1.525  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.794  -2.557  -0.030  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.823  -3.529  -0.275  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.135  -2.009   1.327  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.313  -1.857   2.379  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.126  -2.065   2.353  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.531  -3.499   2.603  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.971  -1.033   2.129  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      -3.687  -1.310   1.979  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      -1.556   0.426   2.045  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.425   1.235   2.859  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.396   2.513   2.381  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.942   3.453   2.936  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.535   2.590   1.145  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.064   3.614   0.150  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.553   1.125   0.667  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.787   0.948  -0.047  0.00  0.00           O+0
HETATM   32  H   UNK     0       3.431   0.770   1.208  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.497   2.529   1.427  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.453   1.563   2.489  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.231   1.595  -0.966  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.258  -1.119  -0.547  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.030   0.532  -2.234  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.157   1.456  -3.052  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.466  -0.072  -3.889  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.926   0.908  -4.326  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.354  -1.133  -4.026  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.856  -2.868  -2.300  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.762  -2.753  -4.384  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.331  -2.908  -2.941  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.789  -1.603  -1.946  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.986  -0.068  -2.229  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.520  -0.522  -0.611  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.142  -3.121   0.047  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.404  -4.240  -0.794  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.192  -1.797   1.483  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.727  -1.537   3.335  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.240  -4.141   1.766  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.605  -3.628   2.757  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.042  -3.878   3.508  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.575   0.540   2.522  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.541   2.889   1.491  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.127   3.466  -0.068  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.508   3.578  -0.791  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.964   4.625   0.559  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.049   0.006  -0.044  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   30    6    4   35                                             
CONECT    6   14   36    5    7                                             
CONECT    7    6    9    8   37                                             
CONECT    8    7   38   39   40                                             
CONECT    9   10   11    7   41                                             
CONECT   10    9   42                                                       
CONECT   11   12   13    9   43                                             
CONECT   12   13   11                                                       
CONECT   13   12   14   11   44                                             
CONECT   14    6   16   13   15                                             
CONECT   15   14   45   46   47                                             
CONECT   16   17   18   14   48                                             
CONECT   17   16   49                                                       
CONECT   18   16   19   50                                                  
CONECT   19   20   18   51                                                  
CONECT   20   22   21   19                                                  
CONECT   21   20   52   53   54                                             
CONECT   22   24   20   23                                                  
CONECT   23   22                                                            
CONECT   24   22   30   25   55                                             
CONECT   25   26   24                                                       
CONECT   26   28   25   27                                                  
CONECT   27   26                                                            
CONECT   28   30   26   29   56                                             
CONECT   29   28   57   58   59                                             
CONECT   30    5   24   28   31                                             
CONECT   31   30   60                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   13                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   24                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   31                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

RDKit          3D

60 63  0  0  0  0  0  0  0  0999 V2000
    2.8449    1.6524    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    1.8278    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    2.8049   -0.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.7542    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.7784   -0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5046   -0.5395   -1.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2080   -0.1564   -2.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3189    0.5694   -3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -1.3976   -3.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8503   -1.8982   -2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -2.4366   -3.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6616   -3.4244   -2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -2.4976   -2.4990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6926   -1.5781   -1.2727 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0615   -0.8995   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.5571   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8225   -3.5294   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -2.0089    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -1.8571    2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -2.0653    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -3.4986    2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.0330    2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -1.3096    1.9794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    0.4262    2.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4247    1.2348    2.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    2.5130    2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    3.4533    2.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    2.5898    1.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0642    3.6136    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.1249    0.6667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7865    0.9480   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.7697    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    2.5293    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.5627    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    1.5946   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -1.1188   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.5318   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    1.4564   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -0.0719   -3.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    0.9082   -4.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -1.1328   -4.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -2.8682   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -2.7535   -4.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -2.9084   -2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -1.6034   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.0683   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.5218   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -3.1210    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -4.2398   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -1.7974    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -1.5369    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -4.1411    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -3.6283    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -3.8777    3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    0.5399    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    2.8893    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    3.4661   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    3.5777   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    4.6253    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.0064   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 13 12  1  0
  6 14  1  0
 11 12  1  0
 30  5  1  0
  9 10  1  0
 24 22  1  0
  6 36  1  1
 24 30  1  0
 22 20  2  0
 18 16  1  0
  6  5  1  0
 14 16  1  0
  6  7  1  0
 30 28  1  0
 28 26  1  0
 26 25  1  0
 24 25  1  0
 14 13  1  0
 22 23  1  0
 13 11  1  0
 30 31  1  6
 11  9  1  0
 28 29  1  0
  9  7  1  0
 14 15  1  6
 26 27  2  0
 20 21  1  0
  5  4  1  0
 20 19  1  0
  4  2  1  0
  7  8  1  0
  2  1  1  0
 18 19  2  0
  2  3  2  0
  5 35  1  6
 18 50  1  0
 16 48  1  1
 19 51  1  0
 13 44  1  6
 11 43  1  6
  9 41  1  6
  7 37  1  1
 21 52  1  0
 21 53  1  0
 21 54  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 17 49  1  0
 10 42  1  0
 24 55  1  1
 28 56  1  1
 31 60  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-8-Chloro-3,12,17-trihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0,.0,]octadeca-8,10-dien-2-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₉ClO₈

Average Mass

456.9200 Da

Monoisotopic Mass

456.15510 Da

IUPAC Name

(1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-8-chloro-3,12,17-trihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-2-yl acetate

Traditional Name

(1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-8-chloro-3,12,17-trihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2([H])O[C@]2([H])[C@@]2(C([H])([H])[H])[C@]([H])([C@@]1([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(O[H])[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C(Cl)=C(/C(/[H])=C([H])\[C@]2([H])O[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C22H29ClO8/c1-8-6-7-12(25)21(5)13(9(2)15(26)16-19(21)30-16)17(29-11(4)24)22(28)10(3)20(27)31-18(22)14(8)23/h6-7,9-10,12-13,15-19,25-26,28H,1-5H3/b7-6-,14-8+/t9-,10+,12+,13-,15+,16+,17+,18+,19+,21-,22-/m1/s1

InChI Key

DYHQRVRGNQXKEM-MCEWDJTQSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Briareum asbestinum	JEOL database	Cronan, J. M., et al, J. Nat. Prod. 73, 346 (2010)

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	1.32	ALOGPS
logP	0.56	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	109.84 m³·mol⁻¹	ChemAxon
Polarizability	44.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45379521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cronan, J. M., et al. (2010). Cronan, J. M., et al, J. Nat. Prod. 73, 346 (2010). J. Nat. Prod..

Showing NP-Card for 12-desacetyl-iso-brianthein X (NP0035152)

MOL for NP0035152 (12-desacetyl-iso-brianthein X)

3D MOL for NP0035152 (12-desacetyl-iso-brianthein X)

3D SDF for NP0035152 (12-desacetyl-iso-brianthein X)

3D-SDF for NP0035152 (12-desacetyl-iso-brianthein X)

PDB for NP0035152 (12-desacetyl-iso-brianthein X)

3D PDB for NP0035152 (12-desacetyl-iso-brianthein X)

SMILES for NP0035152 (12-desacetyl-iso-brianthein X)

INCHI for NP0035152 (12-desacetyl-iso-brianthein X)

Structure for NP0035152 (12-desacetyl-iso-brianthein X)

3D Structure for NP0035152 (12-desacetyl-iso-brianthein X)