NP-MRD: Showing NP-Card for Asebotoxin II (NP0051991)

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Record Information

Version

2.0

Created at

2022-04-27 23:11:25 UTC

Updated at

2022-04-27 23:11:25 UTC

NP-MRD ID

NP0051991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asebotoxin II

Description

Asebotoxin II belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Asebotoxin II is an extremely weak basic (essentially neutral) compound (based on its pKa). Asebotoxin II is found in Cephalosporium aphidicola, Nigrospora sphaerica and Phoma betae. Asebotoxin II is a potentially toxic compound.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 08291401172D          

 35 38  0  0  1  0            999 V2000
    2.2819    4.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    2.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    1.6584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0497    1.6118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1789    1.3651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4597    0.9888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5789   -0.0114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8251    2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    1.2720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9939    0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    0.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3110    0.8747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2024    0.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3393    1.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -0.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    2.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    1.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    1.8979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    0.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    0.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    0.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 12  2  2  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 16  1  0  0  0  0
 21  5  1  6  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  6  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 16 24  1  6  0  0  0
 17 25  1  1  0  0  0
 26 18  2  0  0  0  0
 21 27  1  1  0  0  0
 23 28  1  6  0  0  0
 29 18  1  0  0  0  0
 19 29  1  6  0  0  0
 13 30  1  6  0  0  0
 14 31  1  1  0  0  0
 15 32  1  1  0  0  0
 16 33  1  1  0  0  0
 17 34  1  1  0  0  0
 19 35  1  6  0  0  0
M  END

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
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   -1.1633   -0.9634    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -1.7273    0.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4645    1.8617    1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    2.8245   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    4.0602    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814   -0.8773   -0.2861 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2503    0.3943   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.3050   -1.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1150   -0.8573   -2.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.3117   -0.4656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9772   -0.8597   -0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    0.3218    0.9848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1816    0.4734    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    1.3919    0.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2126    0.8835    0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    1.4672   -0.5716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0772    1.3600   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    2.8032   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592   -1.7232   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -1.8979   -1.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3312   -3.2627   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084   -0.8700   -1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -1.0570    3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -2.4712    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -2.3839   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -3.5692    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -2.0886    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -3.7567    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -3.4912    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -1.7611    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -0.3975    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    2.4040   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    3.0187   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    4.3597    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    3.8199    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406    4.8722    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    1.2213   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    0.7260   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    1.1511   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -0.7158   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -0.8425   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317    1.2027    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889   -0.4937    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    0.9468    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453    2.3969    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    1.0038   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    0.3655   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    2.1874   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    1.5558   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    3.3022    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    3.4756   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999    2.7340   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -2.6868   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4978   -3.9281   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -3.7406   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -1.2722   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27  6  1  0
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 18 48  1  0
 24 54  1  0
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 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END


  Mrv0541 08291401172D          

 35 38  0  0  1  0            999 V2000
    2.2819    4.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    2.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    1.6584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0497    1.6118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1789    1.3651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4597    0.9888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5789   -0.0114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8251    2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    1.2720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9939    0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    0.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3110    0.8747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2024    0.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3393    1.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -0.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    2.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    1.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    1.8979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    0.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    0.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    0.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 12  2  2  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 16  1  0  0  0  0
 21  5  1  6  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  6  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 16 24  1  6  0  0  0
 17 25  1  1  0  0  0
 26 18  2  0  0  0  0
 21 27  1  1  0  0  0
 23 28  1  6  0  0  0
 29 18  1  0  0  0  0
 19 29  1  6  0  0  0
 13 30  1  6  0  0  0
 14 31  1  1  0  0  0
 15 32  1  1  0  0  0
 16 33  1  1  0  0  0
 17 34  1  1  0  0  0
 19 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0051991

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19+,21+,22-,23-/m0/s1

> <INCHI_KEY>
VVXZWGWGAMWPOU-GTPZWBMOSA-N

> <FORMULA>
C23H36O6

> <MOLECULAR_WEIGHT>
408.5283

> <EXACT_MASS>
408.251188884

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90500764184337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,6S,8S,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-16-yl propanoate

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.8532491250000004

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.261711484568526

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.085998418265415

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937494294513006

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
106.92519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asebotoxin II

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0       4.260   8.087   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.219   5.036   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.883  -0.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.437  -1.047   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.004   1.954   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.563   6.577   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.301   4.512   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.706   4.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.251   3.065   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.154   0.284   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.990   0.608   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.575   3.473   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.075   3.096   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.959   3.009   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.801   2.548   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.191   1.846   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.681  -0.021   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.407   5.559   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.184   2.374   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.322   0.575   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.583   1.419   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.314   1.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.844   1.009   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.833   2.069   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.454  -1.636   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.948   6.052   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.737  -0.024   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.316  -0.649   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.752   3.840   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       6.030   1.888   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.515   3.543   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.432   1.842   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      11.000   0.535   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.280   1.466   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.826   1.647   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   12                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6    1   18                                                       
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9   15   16                                                       
CONECT   10   17   22                                                       
CONECT   11   21   22                                                       
CONECT   12    2   13   15                                                  
CONECT   13    7   12   22   30                                             
CONECT   14    8   19   21   31                                             
CONECT   15    9   12   23   32                                             
CONECT   16    9   20   24   33                                             
CONECT   17   10   23   25   34                                             
CONECT   18    6   26   29                                                  
CONECT   19   14   22   29   35                                             
CONECT   20    3    4   16   23                                             
CONECT   21    5   11   14   27                                             
CONECT   22   10   11   13   19                                             
CONECT   23   15   17   20   28                                             
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   21                                                            
CONECT   28   23                                                            
CONECT   29   18   19                                                       
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   19                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆O₆

Average Mass

408.5283 Da

Monoisotopic Mass

408.25119 Da

IUPAC Name

(1S,3R,4R,6S,8S,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-16-yl propanoate

Traditional Name

asebotoxin II

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)C[C@@]2([H])C(=C)[C@]3([H])CC[C@]4([H])[C@@]([H])(OC(=O)CC)[C@]3(C[C@@]4(C)O)C[C@@]([H])(O)[C@]2(O)C1(C)C

InChI Identifier

InChI=1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19+,21+,22-,23-/m0/s1

InChI Key

VVXZWGWGAMWPOU-GTPZWBMOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cephalosporium aphidicola ,	-	KNApSAcK
Nigrospora sphaerica	-	KNApSAcK
Phoma betae	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

diterpenoid (CHEBI:2872 )
Diterpenes (C09063 )
Grayanoids (C09063 )

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	1.33	ALOGPS
logP	0.85	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	13.09	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.93 m³·mol⁻¹	ChemAxon
Polarizability	44.91 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

C00003404

Chemspider ID

Not Available

KEGG Compound ID

C09063

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442003

PDB ID

Not Available

ChEBI ID

2872

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Asebotoxin II (NP0051991)

MOL for NP0051991 (Asebotoxin II)

3D MOL for NP0051991 (Asebotoxin II)

3D SDF for NP0051991 (Asebotoxin II)

3D-SDF for NP0051991 (Asebotoxin II)

PDB for NP0051991 (Asebotoxin II)

3D PDB for NP0051991 (Asebotoxin II)

SMILES for NP0051991 (Asebotoxin II)

INCHI for NP0051991 (Asebotoxin II)

Structure for NP0051991 (Asebotoxin II)

3D Structure for NP0051991 (Asebotoxin II)