NP-MRD: Showing NP-Card for caesalminaxin K (NP0042992)

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Record Information

Version

1.0

Created at

2021-06-21 00:30:48 UTC

Updated at

2021-06-30 00:18:25 UTC

NP-MRD ID

NP0042992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalminaxin K

Provided By

JEOL Database JEOL Logo

Description

caesalminaxin K is found in Caesalpinia minax. It was first documented in 2013 (Zheng, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102303D          

 72 74  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 30 66  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END


  Mrv1652306212102303D          

 72 74  0  0  0  0            999 V2000
   -2.7318   -2.8202    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -2.8623   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -3.8405   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -1.6600   -1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -1.5267   -2.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4198   -1.2158   -3.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0904    0.1400   -3.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1067    1.3317   -3.3357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0376    2.5494   -3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.6429   -4.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    1.0251   -2.1590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8398    1.0888   -0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    2.0797   -1.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4512    3.3803   -1.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    4.4524   -2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    5.7078   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    4.4072   -3.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.8153   -0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1807    2.6241   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    3.8500   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252    4.5256   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    4.3372    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.3412   -0.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1038    0.0519    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    1.1444    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -1.1318    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -1.4765    2.8821 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7322   -2.2789    2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -1.7962    3.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613   -3.5837    2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -2.2782    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -3.3704    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.0947   -0.6224 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3133   -0.6704   -0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5886   -0.4335   -2.2069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6379   -0.6085   -3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.0439    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -3.7843    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -2.6318    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217   -2.4859   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -1.9735   -3.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.2709   -4.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    0.2973   -4.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    0.1063   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    3.5011   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    2.6181   -3.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    2.4738   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    1.9382   -5.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    2.4751   -4.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    0.7951   -5.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    2.0320   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    2.1111   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    6.5725   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    5.7634   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    5.7337   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    2.1354    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    3.9584   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    4.6144   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    5.5307   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    0.1675   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    1.9782    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.4956    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.8166    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -0.5892    3.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -2.0430    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -3.8077    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.8437   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -2.3152   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.5239   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -0.6041   -4.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.1533   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.5775   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 18 23  1  0  0  0  0
  2  3  2  0  0  0  0
  8 11  1  0  0  0  0
 23 60  1  6  0  0  0
 34 23  1  0  0  0  0
  8  9  1  1  0  0  0
 35  5  1  0  0  0  0
 35 36  1  6  0  0  0
 34 33  1  0  0  0  0
 23 24  1  0  0  0  0
 31 33  1  0  0  0  0
 26 24  2  0  0  0  0
 35 11  1  0  0  0  0
 18 19  1  0  0  0  0
 24 25  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  1  0  0  0
 15 16  1  0  0  0  0
  6  7  1  0  0  0  0
 15 17  2  0  0  0  0
 31 26  1  0  0  0  0
  8 10  1  0  0  0  0
  6  5  1  0  0  0  0
 13 14  1  0  0  0  0
 31 32  2  0  0  0  0
  7  8  1  0  0  0  0
 26 27  1  0  0  0  0
 34 69  1  1  0  0  0
 27 28  1  0  0  0  0
 35 34  1  0  0  0  0
 28 29  2  0  0  0  0
  5  4  1  0  0  0  0
 28 30  1  0  0  0  0
 11 13  1  0  0  0  0
 19 20  1  0  0  0  0
  4  2  1  0  0  0  0
 20 22  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  5 40  1  6  0  0  0
 13 52  1  6  0  0  0
 18 56  1  1  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 12 51  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  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
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 30 66  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C1=C(C([H])([H])[H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O10/c1-12-16(10-20(31)32)18(30)11-17-21(12)22(35-14(3)28)23(36-15(4)29)26(33)24(5,6)9-8-19(25(17,26)7)34-13(2)27/h17,19,21-23,33H,8-11H2,1-7H3,(H,31,32)/t17-,19-,21-,22+,23-,25-,26+/m0/s1

> <INCHI_KEY>
AOGHYTCXZRVHHX-GIPIGPSXSA-N

> <FORMULA>
C26H36O10

> <MOLECULAR_WEIGHT>
508.564

> <EXACT_MASS>
508.230847359

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.9777665764151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-tris(acetyloxy)-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.1525883666666659

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.009767263715403

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.80383059996723

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6693270583678803

> <JCHEM_POLAR_SURFACE_AREA>
153.5

> <JCHEM_REFRACTIVITY>
123.72909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-tris(acetyloxy)-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
   -2.7318   -2.8202    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -2.8623   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -3.8405   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -1.6600   -1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -1.5267   -2.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4198   -1.2158   -3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    0.1400   -3.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    1.3317   -3.3357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0376    2.5494   -3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.6429   -4.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    1.0251   -2.1590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8398    1.0888   -0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    2.0797   -1.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4512    3.3803   -1.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    4.4524   -2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    5.7078   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    4.4072   -3.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.8153   -0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1807    2.6241   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    3.8500   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252    4.5256   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    4.3372    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.3412   -0.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1038    0.0519    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    1.1444    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -1.1318    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -1.4765    2.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -2.2789    2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -1.7962    3.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613   -3.5837    2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -2.2782    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -3.3704    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.0947   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -0.6704   -0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5886   -0.4335   -2.2069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6379   -0.6085   -3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.0439    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -3.7843    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -2.6318    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217   -2.4859   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -1.9735   -3.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.2709   -4.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    0.2973   -4.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    0.1063   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    3.5011   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5465    2.4738   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    1.9382   -5.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    2.4751   -4.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    0.7951   -5.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    2.0320   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    2.1111   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    6.5725   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    5.7634   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    5.7337   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    2.1354    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    3.9584   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    4.6144   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    5.5307   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    0.1675   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    1.9782    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.4956    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.8166    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -0.5892    3.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -2.0430    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -3.8077    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.8437   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -2.3152   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.5239   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -0.6041   -4.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.1533   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.5775   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 18 23  1  0
  2  3  2  0
  8 11  1  0
 23 60  1  6
 34 23  1  0
  8  9  1  1
 35  5  1  0
 35 36  1  6
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 23 24  1  0
 31 33  1  0
 26 24  2  0
 35 11  1  0
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 24 25  1  0
 14 15  1  0
 11 12  1  1
 15 16  1  0
  6  7  1  0
 15 17  2  0
 31 26  1  0
  8 10  1  0
  6  5  1  0
 13 14  1  0
 31 32  2  0
  7  8  1  0
 26 27  1  0
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 27 28  1  0
 35 34  1  0
 28 29  2  0
  5  4  1  0
 28 30  1  0
 11 13  1  0
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  4  2  1  0
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 21 59  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      -2.732  -2.820   0.218  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.929  -2.862  -1.046  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.830  -3.841  -1.772  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.328  -1.660  -1.252  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.516  -1.527  -2.437  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.420  -1.216  -3.632  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.090   0.140  -3.496  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.107   1.332  -3.336  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.038   2.549  -3.049  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.443   1.643  -4.695  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.062   1.025  -2.159  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.840   1.089  -0.934  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.076   2.080  -1.980  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.451   3.380  -1.778  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.007   4.452  -2.408  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.275   5.708  -2.044  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.958   4.407  -3.175  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.979   1.815  -0.736  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.181   2.624  -0.922  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.229   3.850  -0.334  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.525   4.526  -0.661  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.351   4.337   0.363  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.462   0.341  -0.545  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.104   0.052   0.847  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.967   1.144   1.436  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.967  -1.132   1.493  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.448  -1.476   2.882  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.732  -2.279   2.834  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.837  -1.796   3.041  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.561  -3.584   2.520  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.308  -2.278   0.798  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.243  -3.370   1.367  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.852  -2.095  -0.622  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.313  -0.670  -0.817  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.589  -0.434  -2.207  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.638  -0.609  -3.342  0.00  0.00           C+0
HETATM   37  H   UNK     0      -3.498  -2.044   0.144  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.227  -3.784   0.365  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.072  -2.632   1.069  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.022  -2.486  -2.639  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.209  -1.974  -3.707  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.860  -1.271  -4.570  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.731   0.297  -4.375  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.772   0.106  -2.635  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.508   3.501  -3.091  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.828   2.618  -3.808  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.547   2.474  -2.084  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.198   1.938  -5.435  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.262   2.475  -4.621  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.078   0.795  -5.132  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.994   2.032  -0.732  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.696   2.111  -2.881  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.895   6.572  -2.296  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.665   5.763  -2.597  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.085   5.734  -0.967  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.451   2.135   0.173  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.356   3.958  -0.235  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.635   4.614  -1.745  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.528   5.531  -0.230  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.276   0.168  -1.263  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.351   1.978   1.783  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.689   1.496   0.693  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.574   0.817   2.284  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.619  -0.589   3.500  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.693  -2.043   3.441  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.628  -3.808   2.276  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.075  -2.844  -0.797  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.700  -2.315  -1.277  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.569  -0.524  -0.020  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.200  -0.604  -4.338  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.420   0.153  -3.330  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.143  -1.577  -3.265  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   35    6    4   40                                             
CONECT    6    7    5   41   42                                             
CONECT    7    6    8   43   44                                             
CONECT    8   11    9   10    7                                             
CONECT    9    8   45   46   47                                             
CONECT   10    8   48   49   50                                             
CONECT   11    8   35   12   13                                             
CONECT   12   11   51                                                       
CONECT   13   14   11   18   52                                             
CONECT   14   15   13                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   53   54   55                                             
CONECT   17   15                                                            
CONECT   18   23   19   13   56                                             
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20   57   58   59                                             
CONECT   22   20                                                            
CONECT   23   18   60   34   24                                             
CONECT   24   23   26   25                                                  
CONECT   25   24   61   62   63                                             
CONECT   26   24   31   27                                                  
CONECT   27   26   28   64   65                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   66                                                       
CONECT   31   33   26   32                                                  
CONECT   32   31                                                            
CONECT   33   34   31   67   68                                             
CONECT   34   23   33   69   35                                             
CONECT   35    5   36   11   34                                             
CONECT   36   35   70   71   72                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   30                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

RDKit          3D

72 74  0  0  0  0  0  0  0  0999 V2000
   -2.7318   -2.8202    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -2.8623   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3284   -1.6600   -1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -1.5267   -2.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4198   -1.2158   -3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    0.1400   -3.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    1.3317   -3.3357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0376    2.5494   -3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.6429   -4.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    1.0251   -2.1590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8398    1.0888   -0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    2.0797   -1.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4512    3.3803   -1.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    4.4524   -2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9576    4.4072   -3.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.8153   -0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1807    2.6241   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    3.8500   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3508    4.3372    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.3412   -0.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1038    0.0519    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9672   -1.1318    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -1.4765    2.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -2.2789    2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -1.7962    3.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3081   -2.2782    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -3.3704    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.0947   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -0.6704   -0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5886   -0.4335   -2.2069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6379   -0.6085   -3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.0439    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -3.7843    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -2.6318    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217   -2.4859   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -1.9735   -3.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.2709   -4.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7717    0.1063   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    3.5011   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    2.6181   -3.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    2.4738   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2763    0.1675   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    1.9782    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.4956    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.8166    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -0.5892    3.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -2.0430    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -3.8077    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.8437   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -2.3152   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.5239   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -0.6041   -4.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.1533   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.5775   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 18 23  1  0
  2  3  2  0
  8 11  1  0
 23 60  1  6
 34 23  1  0
  8  9  1  1
 35  5  1  0
 35 36  1  6
 34 33  1  0
 23 24  1  0
 31 33  1  0
 26 24  2  0
 35 11  1  0
 18 19  1  0
 24 25  1  0
 14 15  1  0
 11 12  1  1
 15 16  1  0
  6  7  1  0
 15 17  2  0
 31 26  1  0
  8 10  1  0
  6  5  1  0
 13 14  1  0
 31 32  2  0
  7  8  1  0
 26 27  1  0
 34 69  1  1
 27 28  1  0
 35 34  1  0
 28 29  2  0
  5  4  1  0
 28 30  1  0
 11 13  1  0
 19 20  1  0
  4  2  1  0
 20 22  2  0
 13 18  1  0
 20 21  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  5 40  1  6
 13 52  1  6
 18 56  1  1
  9 45  1  0
  9 46  1  0
  9 47  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
 12 51  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 33 67  1  0
 33 68  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 27 64  1  0
 27 65  1  0
 30 66  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₁₀

Average Mass

508.5640 Da

Monoisotopic Mass

508.23085 Da

IUPAC Name

2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-tris(acetyloxy)-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid

Traditional Name

[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-tris(acetyloxy)-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C1=C(C([H])([H])[H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C1=O

InChI Identifier

InChI=1S/C26H36O10/c1-12-16(10-20(31)32)18(30)11-17-21(12)22(35-14(3)28)23(36-15(4)29)26(33)24(5,6)9-8-19(25(17,26)7)34-13(2)27/h17,19,21-23,33H,8-11H2,1-7H3,(H,31,32)/t17-,19-,21-,22+,23-,25-,26+/m0/s1

InChI Key

AOGHYTCXZRVHHX-GIPIGPSXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Caesalpinia minax	JEOL database	Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013)

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	2.06	ALOGPS
logP	1.15	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	153.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	123.73 m³·mol⁻¹	ChemAxon
Polarizability	51.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zheng, Y., et al. (2013). Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013). J. Nat. Prod..

Showing NP-Card for caesalminaxin K (NP0042992)

MOL for NP0042992 (caesalminaxin K)

3D MOL for NP0042992 (caesalminaxin K)

3D SDF for NP0042992 (caesalminaxin K)

3D-SDF for NP0042992 (caesalminaxin K)

PDB for NP0042992 (caesalminaxin K)

3D PDB for NP0042992 (caesalminaxin K)

SMILES for NP0042992 (caesalminaxin K)

INCHI for NP0042992 (caesalminaxin K)

Structure for NP0042992 (caesalminaxin K)

3D Structure for NP0042992 (caesalminaxin K)