NP-MRD: Showing NP-Card for 13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one (NP0321352)

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Record Information

Version

2.0

Created at

2022-09-11 23:30:49 UTC

Updated at

2022-09-11 23:30:49 UTC

NP-MRD ID

NP0321352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one

Description

13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one is found in Gypothamnium pinifolium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201302D          

 30 34  0  0  0  0            999 V2000
    4.4988    3.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893    2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    1.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    4.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    4.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    5.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    6.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    5.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    5.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    3.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    3.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  2  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 60 64  0  0  0  0  0  0  0  0999 V2000
   -0.0940    3.4301   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    3.5569   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    4.6387   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    4.7666   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    3.7602    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    2.6382    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    1.6876    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    0.6037    1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   -0.2442    2.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.4667    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    1.4455    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    2.5799    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    1.2742   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.0627    0.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619    0.3874    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -0.4440    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.1566    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224   -0.2329    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -1.1962   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842    1.1288    0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.3932    1.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -0.7116    1.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2151   -1.9327    0.7762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5167   -1.9896    0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4903   -2.9590    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -2.5968   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -3.0730   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -2.2583   -0.2268 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3067   -0.9516   -0.8745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3816   -1.1843   -1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    2.5811   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6896    3.4648   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    5.4155   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5321    1.2960   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -1.3524    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398   -0.9735    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828   -0.5580    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3053   -2.1210    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -1.3691   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -0.8826   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    1.7442    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.9662    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -2.8203    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -1.0016   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -3.9813    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -2.9104    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091   -2.7158    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -1.8581   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -3.4535   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -4.1628   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -2.8907   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5888   -0.5661   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8506   -2.1896   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 57  1  6
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 30 59  1  0
 30 60  1  0
M  END


  Mrv1652309122201302D          

 30 34  0  0  0  0            999 V2000
    4.4988    3.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893    2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    1.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    4.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    4.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    5.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    6.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    5.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    5.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    3.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    3.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  2 12  2  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C1C1OC(OC3=C1C(=O)OC1=CC=CC(C)=C31)(\C=C\C(C)(C)O)C2C

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O5/c1-13-7-6-8-17-19(13)22-20(23(26)28-17)21-18-14(2)9-10-16(18)15(3)25(29-21,30-22)12-11-24(4,5)27/h6-8,11-12,14-16,18,21,27H,9-10H2,1-5H3/b12-11+

> <INCHI_KEY>
DWFVTYSPFRBHTG-VAWYXSNFSA-N

> <FORMULA>
C25H30O5

> <MOLECULAR_WEIGHT>
410.51

> <EXACT_MASS>
410.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.128460740988174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{15,19}]icosa-2(11),5,7,9-tetraen-3-one

> <JCHEM_LOGP>
4.417501859000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.00712419894461

> <JCHEM_PKA_STRONGEST_BASIC>
-2.795683875381628

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
115.367

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
13-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{15,19}]icosa-2(11),5,7,9-tetraen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.398   6.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.083   5.068   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.620   4.972   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.306   3.593   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.454   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.917   2.406   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.065   1.123   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.528   1.218   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.677  -0.065   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.843   2.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.694   3.881   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.232   3.785   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.389   5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.106   6.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.402   7.753   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.859   8.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.154   9.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.450  11.275   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.666   9.468   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.643  10.060   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.214   4.170   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.333   2.292   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.050   3.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.709   2.387   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.533   0.857   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.575   3.429   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.215   4.830   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.745   4.653   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.597   5.937   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.737   7.214   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    2    6                                                  
CONECT   13   11   14                                                       
CONECT   14   13   15   21   29                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   14   22                                                       
CONECT   22   21   10   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   14   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₅

Average Mass

410.5100 Da

Monoisotopic Mass

410.20932 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CCC2C1C1OC(OC3=C1C(=O)OC1=CC=CC(C)=C31)(\C=C\C(C)(C)O)C2C

InChI Identifier

InChI=1S/C25H30O5/c1-13-7-6-8-17-19(13)22-20(23(26)28-17)21-18-14(2)9-10-16(18)15(3)25(29-21,30-22)12-11-24(4,5)27/h6-8,11-12,14-16,18,21,27H,9-10H2,1-5H3/b12-11+

InChI Key

DWFVTYSPFRBHTG-VAWYXSNFSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Gypothamnium pinifolium	LOTUS Database	35616633

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	4.42	ChemAxon
pKa (Strongest Acidic)	15.01	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Rotatable Bond Count	2	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one (NP0321352)

MOL for NP0321352 (13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one)

3D MOL for NP0321352 (13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one)

3D SDF for NP0321352 (13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one)

3D-SDF for NP0321352 (13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one)

PDB for NP0321352 (13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one)

3D PDB for NP0321352 (13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one)

SMILES for NP0321352 (13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one)

INCHI for NP0321352 (13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one)

Structure for NP0321352 (13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one)

3D Structure for NP0321352 (13-[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]icosa-2(11),5,7,9-tetraen-3-one)