NP-MRD: Showing NP-Card for 14-angeloyloxydeltonorcacalol (NP0035689)

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Record Information

Version

2.0

Created at

2021-06-20 19:03:53 UTC

Updated at

2021-06-30 00:06:51 UTC

NP-MRD ID

NP0035689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-angeloyloxydeltonorcacalol

Provided By

JEOL Database JEOL Logo

Description

14-Angeloyloxydeltonorcacalol belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 14-angeloyloxydeltonorcacalol is found in Parasenecio deltophylla and Parasenecio deltophyllus. 14-angeloyloxydeltonorcacalol was first documented in 2010 (Huang, G. -D., et al.). Based on a literature review very few articles have been published on 14-Angeloyloxydeltonorcacalol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121033D          

 49 50  0  0  0  0            999 V2000
    1.7779   -1.7013    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.5728    2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.4861    2.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.4798    4.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    0.8083    2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    1.8965    2.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    0.5912    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    1.7810    0.9368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3851    1.3865   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.4634   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -0.0555    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -1.5427    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    0.7306    2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.0282   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.8879   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.5247   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    0.0698   -3.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681    1.0012   -3.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    1.4141   -2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    1.8664   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    2.8171   -1.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2762    2.0195   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    3.6910   -3.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9713    2.9229   -4.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.8517   -3.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -2.2857    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9712   -1.4617    4.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -0.2051    4.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0126   -1.7360    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308   -1.9459    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 45  1  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
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    1.8062   -1.5728    2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121033D          

 49 50  0  0  0  0            999 V2000
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 14 15  1  0  0  0  0
 23 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 20  1  0  0  0  0
 11 12  1  0  0  0  0
 19 25  1  0  0  0  0
 11 13  2  0  0  0  0
  3  4  1  0  0  0  0
  9  8  1  0  0  0  0
  5  3  1  0  0  0  0
 21 22  1  0  0  0  0
  8  7  1  0  0  0  0
  2 29  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
 24 48  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 21 42  1  1  0  0  0
 25 49  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 15 38  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C([H])([H])[H])C(=C2C(C([H])=C([H])C([H])([H])[C@]2([H])C([H])([H])[H])=C1OC([H])([H])[H])C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-6-11(2)20(23)25-10-15-16-12(3)8-7-9-14(16)19(24-5)18(22)17(15)13(4)21/h6-7,9,12,22H,8,10H2,1-5H3/b11-6-/t12-/m0/s1

> <INCHI_KEY>
QCIYZQPUFWEBMV-DSDFTUOUSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.407

> <EXACT_MASS>
344.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.27968836497511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(8S)-2-acetyl-3-hydroxy-4-methoxy-8-methyl-7,8-dihydronaphthalen-1-yl]methyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.625295860333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.207325245938083

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.809436910773357

> <JCHEM_PKA_STRONGEST_BASIC>
-4.320749163961437

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
98.698

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(8S)-2-acetyl-3-hydroxy-4-methoxy-8-methyl-7,8-dihydronaphthalen-1-yl]methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.7779   -1.7013    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.5728    2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.4861    2.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.4798    4.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    0.8083    2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    1.8965    2.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    0.5912    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    1.7810    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.3865   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.4634   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -0.0555    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -1.5427    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    0.7306    2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.0282   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.8879   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.5247   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    0.0698   -3.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681    1.0012   -3.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    1.4141   -2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    1.8664   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    2.8171   -1.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2762    2.0195   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    3.6910   -3.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    2.9229   -4.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.8517   -3.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -2.2857    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -2.2273    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.7391    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   -2.4760    2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.2385    4.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -1.4617    4.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -0.2051    4.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    2.4922    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    2.2539    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -2.0456    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -1.7360    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308   -1.9459    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -1.1173   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312    0.5921   -4.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505    1.1237   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6039    1.9725   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    3.5280   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    1.4483   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    1.3065   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    2.6913   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    4.5099   -2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    4.1577   -3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    3.2612   -5.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    1.3021   -4.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
  5  7  1  0
 20  9  2  0
 24 23  1  0
  9 10  1  0
  3  2  2  0
 10 14  2  0
 14 16  1  0
 16 19  2  0
  2  1  1  0
 16 17  1  0
  5  6  2  0
 17 18  1  0
 24 25  2  0
 14 15  1  0
 23 21  1  0
 10 11  1  0
 21 20  1  0
 11 12  1  0
 19 25  1  0
 11 13  2  0
  3  4  1  0
  9  8  1  0
  5  3  1  0
 21 22  1  0
  8  7  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
 24 48  1  0
 23 46  1  0
 23 47  1  0
 21 42  1  1
 25 49  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 15 38  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
  8 33  1  0
  8 34  1  0
 22 43  1  0
 22 44  1  0
 22 45  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       1.778  -1.701   0.728  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.806  -1.573   2.219  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.522  -0.486   2.964  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.678  -0.480   4.457  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.036   0.808   2.411  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.365   1.897   2.857  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.135   0.591   1.425  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.495   1.781   0.937  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.385   1.387  -0.228  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.438   0.463  -0.002  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.708  -0.056   1.361  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.626  -1.543   1.581  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.970   0.731   2.268  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.244   0.028  -1.053  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.242  -0.888  -0.840  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.049   0.525  -2.342  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.895   0.070  -3.329  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.968   1.001  -3.517  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.999   1.414  -2.615  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.168   1.866  -1.553  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.020   2.817  -1.899  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.276   2.019  -2.102  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.326   3.691  -3.135  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.971   2.923  -4.245  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.735   1.852  -3.997  0.00  0.00           C+0
HETATM   26  H   UNK     0       2.643  -2.286   0.398  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.873  -2.227   0.412  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.834  -0.739   0.213  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.131  -2.476   2.733  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.447   0.239   4.761  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.971  -1.462   4.844  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.734  -0.205   4.939  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.280   2.492   0.648  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.092   2.254   1.725  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.154  -2.046   0.732  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.013  -1.736   2.465  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.631  -1.946   1.731  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.593  -1.117  -1.723  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.631   0.592  -4.285  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.551   1.124  -2.597  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.604   1.972  -3.867  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.131   3.528  -1.079  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.540   1.448  -1.206  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.191   1.307  -2.930  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.113   2.691  -2.321  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.001   4.510  -2.854  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.597   4.158  -3.499  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.817   3.261  -5.265  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.197   1.302  -4.811  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1   29                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   30   31   32                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    9    7   33   34                                             
CONECT    9   20   10    8                                                  
CONECT   10    9   14   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   35   36   37                                             
CONECT   13   11                                                            
CONECT   14   10   16   15                                                  
CONECT   15   14   38                                                       
CONECT   16   14   19   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   39   40   41                                             
CONECT   19   20   16   25                                                  
CONECT   20   19    9   21                                                  
CONECT   21   23   20   22   42                                             
CONECT   22   21   43   44   45                                             
CONECT   23   24   21   46   47                                             
CONECT   24   23   25   48                                                  
CONECT   25   24   19   49                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

RDKit          3D

49 50  0  0  0  0  0  0  0  0999 V2000
    1.7779   -1.7013    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.5728    2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.4861    2.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.4798    4.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    0.8083    2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    1.8965    2.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    0.5912    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    1.7810    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.3865   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.4634   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -0.0555    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -1.5427    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    0.7306    2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.0282   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.8879   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.5247   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    0.0698   -3.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681    1.0012   -3.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    1.4141   -2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    1.8664   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    2.8171   -1.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2762    2.0195   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    3.6910   -3.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    2.9229   -4.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.8517   -3.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -2.2857    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -2.2273    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.7391    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   -2.4760    2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.2385    4.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -1.4617    4.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -0.2051    4.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    2.4922    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    2.2539    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -2.0456    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -1.7360    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308   -1.9459    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -1.1173   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312    0.5921   -4.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505    1.1237   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6039    1.9725   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    3.5280   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    1.4483   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    1.3065   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    2.6913   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    4.5099   -2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    4.1577   -3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    3.2612   -5.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    1.3021   -4.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
  5  7  1  0
 20  9  2  0
 24 23  1  0
  9 10  1  0
  3  2  2  0
 10 14  2  0
 14 16  1  0
 16 19  2  0
  2  1  1  0
 16 17  1  0
  5  6  2  0
 17 18  1  0
 24 25  2  0
 14 15  1  0
 23 21  1  0
 10 11  1  0
 21 20  1  0
 11 12  1  0
 19 25  1  0
 11 13  2  0
  3  4  1  0
  9  8  1  0
  5  3  1  0
 21 22  1  0
  8  7  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
 24 48  1  0
 23 46  1  0
 23 47  1  0
 21 42  1  1
 25 49  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 15 38  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
  8 33  1  0
  8 34  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₅

Average Mass

344.4070 Da

Monoisotopic Mass

344.16237 Da

IUPAC Name

[(8S)-2-acetyl-3-hydroxy-4-methoxy-8-methyl-7,8-dihydronaphthalen-1-yl]methyl (2Z)-2-methylbut-2-enoate

Traditional Name

[(8S)-2-acetyl-3-hydroxy-4-methoxy-8-methyl-7,8-dihydronaphthalen-1-yl]methyl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C([H])([H])[H])C(=C2C(C([H])=C([H])C([H])([H])[C@]2([H])C([H])([H])[H])=C1OC([H])([H])[H])C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C20H24O5/c1-6-11(2)20(23)25-10-15-16-12(3)8-7-9-14(16)19(24-5)18(22)17(15)13(4)21/h6-7,9,12,22H,8,10H2,1-5H3/b11-6-/t12-/m0/s1

InChI Key

QCIYZQPUFWEBMV-DSDFTUOUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Parasenecio deltophylla	JEOL database	Huang, G. -D., et al, J. Nat. Prod. 73, 1954 (2010)
Parasenecio deltophyllus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

2-naphthol
Acetophenone
Anisole
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous acid
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthols (CHEBI:70599 )

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	4.16	ALOGPS
logP	4.63	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.7 m³·mol⁻¹	ChemAxon
Polarizability	37.28 Å³	ChemAxon
Number of Rings	2	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

26376429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50901250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang, G. -D., et al. (2010). Huang, G. -D., et al, J. Nat. Prod. 73, 1954 (2010). J. Nat. Prod..

Showing NP-Card for 14-angeloyloxydeltonorcacalol (NP0035689)

MOL for NP0035689 (14-angeloyloxydeltonorcacalol)

3D MOL for NP0035689 (14-angeloyloxydeltonorcacalol)

3D SDF for NP0035689 (14-angeloyloxydeltonorcacalol)

3D-SDF for NP0035689 (14-angeloyloxydeltonorcacalol)

PDB for NP0035689 (14-angeloyloxydeltonorcacalol)

3D PDB for NP0035689 (14-angeloyloxydeltonorcacalol)

SMILES for NP0035689 (14-angeloyloxydeltonorcacalol)

INCHI for NP0035689 (14-angeloyloxydeltonorcacalol)

Structure for NP0035689 (14-angeloyloxydeltonorcacalol)

3D Structure for NP0035689 (14-angeloyloxydeltonorcacalol)