NP-MRD: Showing NP-Card for anthopogocyclolic acid (NP0040929)

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Record Information

Version

2.0

Created at

2021-06-20 22:57:57 UTC

Updated at

2021-06-30 00:15:09 UTC

NP-MRD ID

NP0040929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

anthopogocyclolic acid

Provided By

JEOL Database JEOL Logo

Description

Anthopogocyclic acid, also known as anthopogocyclate, belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. anthopogocyclolic acid is found in Rhododendron anthopogon and Rhododendron anthopogonoides. anthopogocyclolic acid was first documented in 2011 (Iwata, N., et al.). Based on a literature review very few articles have been published on Anthopogocyclic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100583D          

 44 47  0  0  0  0            999 V2000
    0.5996   -2.0344    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -0.5527    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.1062    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.6320   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.6826   -0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.0071   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.4593    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    2.1893    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    2.1561    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.5239    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.1675    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.4799    2.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5552    0.5184    2.7740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6918    0.1539    1.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1054    1.4572    1.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8869    2.3610    1.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2517    2.0009    2.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8903    2.8167    3.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    2.3120    2.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.8963    1.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5412   -0.7189   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -2.3235    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -2.2255   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.4622    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -2.5834    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.6229   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.5673    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.2004    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -1.2893    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    0.2443    3.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -0.3000    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    1.9105    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.3060    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    2.1711    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    3.4203    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    2.5632    4.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    2.6382    3.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    3.8893    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.8077   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.4883   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    0.2499   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -2.5125    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -3.0695    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -2.4894    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0  0  0  0
 20 12  1  0  0  0  0
  7  9  1  0  0  0  0
 14 15  1  0  0  0  0
  9 10  2  0  0  0  0
 17 16  1  0  0  0  0
  3  7  2  0  0  0  0
 20 21  1  6  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 10 19  1  0  0  0  0
  3  4  1  0  0  0  0
 19 17  1  0  0  0  0
  4  5  2  0  0  0  0
 17 13  1  0  0  0  0
  4  6  1  0  0  0  0
 12 13  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 11  2  2  0  0  0  0
 17 18  1  1  0  0  0
  2  3  1  0  0  0  0
 20 22  1  0  0  0  0
 11 10  1  0  0  0  0
 12 29  1  1  0  0  0
 14 31  1  1  0  0  0
 13 14  1  0  0  0  0
 13 30  1  1  0  0  0
  9 28  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 27  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.5996   -2.0344    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -0.5527    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.1062    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.6320   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.6826   -0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.0071   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.4593    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    2.1893    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    2.1561    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.5239    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.1675    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.4799    2.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5552    0.5184    2.7740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6918    0.1539    1.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1054    1.4572    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    2.3610    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.0009    2.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8903    2.8167    3.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    2.3120    2.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.8963    1.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5412   -0.7189   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -2.3235    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -2.2255   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.4622    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -2.5834    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.6229   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.5673    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.2004    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -1.2893    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    0.2443    3.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -0.3000    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    1.9105    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.3060    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    2.1711    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    3.4203    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    2.5632    4.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    2.6382    3.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    3.8893    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.8077   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.4883   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    0.2499   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -2.5125    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -3.0695    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -2.4894    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0
 20 12  1  0
  7  9  1  0
 14 15  1  0
  9 10  2  0
 17 16  1  0
  3  7  2  0
 20 21  1  6
 11 12  1  0
  2  1  1  0
 10 19  1  0
  3  4  1  0
 19 17  1  0
  4  5  2  0
 17 13  1  0
  4  6  1  0
 12 13  1  0
  7  8  1  0
 15 16  1  0
 11  2  2  0
 17 18  1  1
  2  3  1  0
 20 22  1  0
 11 10  1  0
 12 29  1  1
 14 31  1  1
 13 14  1  0
 13 30  1  1
  9 28  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  8 27  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
M  END


  Mrv1652306212100583D          

 44 47  0  0  0  0            999 V2000
    0.5996   -2.0344    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -0.5527    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.1062    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.6320   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.6826   -0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.0071   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.4593    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    2.1893    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    2.1561    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.5239    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.1675    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.4799    2.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5552    0.5184    2.7740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6918    0.1539    1.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1054    1.4572    1.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8869    2.3610    1.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2517    2.0009    2.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8903    2.8167    3.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    2.3120    2.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.8963    1.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5412   -0.7189   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -2.3235    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -2.2255   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.4622    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -2.5834    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.6229   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.5673    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.2004    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -1.2893    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    0.2443    3.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -0.3000    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    1.9105    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.3060    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    2.1711    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    3.4203    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    2.5632    4.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    2.6382    3.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    3.8893    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.8077   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.4883   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    0.2499   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -2.5125    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -3.0695    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -2.4894    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0  0  0  0
 20 12  1  0  0  0  0
  7  9  1  0  0  0  0
 14 15  1  0  0  0  0
  9 10  2  0  0  0  0
 17 16  1  0  0  0  0
  3  7  2  0  0  0  0
 20 21  1  6  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 10 19  1  0  0  0  0
  3  4  1  0  0  0  0
 19 17  1  0  0  0  0
  4  5  2  0  0  0  0
 17 13  1  0  0  0  0
  4  6  1  0  0  0  0
 12 13  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 11  2  2  0  0  0  0
 17 18  1  1  0  0  0
  2  3  1  0  0  0  0
 20 22  1  0  0  0  0
 11 10  1  0  0  0  0
 12 29  1  1  0  0  0
 14 31  1  1  0  0  0
 13 14  1  0  0  0  0
 13 30  1  1  0  0  0
  9 28  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 27  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C2O[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3([H])[C@]([H])(C2=C1C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-8-12(16(20)21)10(19)7-11-13(8)15-14-9(17(15,2)3)5-6-18(14,4)22-11/h7,9,14-15,19H,5-6H2,1-4H3,(H,20,21)/t9-,14+,15+,18+/m1/s1

> <INCHI_KEY>
NRKQTNOYIVOQOH-RCDVYXTJSA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.37

> <EXACT_MASS>
302.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.702738793590996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.0^{2,7}.0^{12,14}]tetradeca-2,4,6-triene-4-carboxylic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.191201550333333

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.27247988119705

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.952181626409334

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905984615769582

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
82.6782

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.0^{2,7}.0^{12,14}]tetradeca-2,4,6-triene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.5996   -2.0344    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -0.5527    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.1062    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.6320   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.6826   -0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.0071   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.4593    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    2.1893    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    2.1561    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.5239    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.1675    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.4799    2.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5552    0.5184    2.7740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6918    0.1539    1.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1054    1.4572    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    2.3610    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.0009    2.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8903    2.8167    3.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    2.3120    2.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.8963    1.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5412   -0.7189   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -2.3235    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -2.2255   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.4622    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -2.5834    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.6229   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.5673    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.2004    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -1.2893    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    0.2443    3.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -0.3000    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    1.9105    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.3060    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    2.1711    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    3.4203    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    2.5632    4.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    2.6382    3.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    3.8893    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.8077   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.4883   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    0.2499   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -2.5125    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -3.0695    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -2.4894    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0
 20 12  1  0
  7  9  1  0
 14 15  1  0
  9 10  2  0
 17 16  1  0
  3  7  2  0
 20 21  1  6
 11 12  1  0
  2  1  1  0
 10 19  1  0
  3  4  1  0
 19 17  1  0
  4  5  2  0
 17 13  1  0
  4  6  1  0
 12 13  1  0
  7  8  1  0
 15 16  1  0
 11  2  2  0
 17 18  1  1
  2  3  1  0
 20 22  1  0
 11 10  1  0
 12 29  1  1
 14 31  1  1
 13 14  1  0
 13 30  1  1
  9 28  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  8 27  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 22 42  1  0
 22 43  1  0
 22 44  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       0.600  -2.034   0.631  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.777  -0.553   0.875  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.961   0.106   0.435  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.980  -0.632  -0.376  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.840  -1.683  -0.972  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.178  -0.007  -0.408  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.147   1.459   0.757  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.255   2.189   0.415  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.184   2.156   1.471  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.004   1.524   1.855  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.248   0.168   1.566  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.601  -0.480   2.083  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.555   0.518   2.774  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.692   0.154   1.798  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.105   1.457   1.112  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.887   2.361   1.205  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.252   2.001   2.554  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.890   2.817   3.686  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.853   2.312   2.580  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.760  -0.896   1.106  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.541  -0.719  -0.395  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.263  -2.324   1.386  0.00  0.00           C+0
HETATM   23  H   UNK     0       0.397  -2.225  -0.427  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.221  -2.462   1.210  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.493  -2.583   0.947  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.726  -0.623  -0.946  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.918   1.567   0.048  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.346   3.200   1.725  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.356  -1.289   2.789  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.750   0.244   3.818  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.562  -0.300   2.290  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.943   1.911   1.656  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.433   1.306   0.080  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.201   2.171   0.375  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.157   3.420   1.133  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.431   2.563   4.649  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.967   2.638   3.773  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.724   3.889   3.535  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.489  -0.808  -0.937  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.871  -1.488  -0.790  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.105   0.250  -0.648  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.206  -2.513   0.860  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.535  -3.070   1.050  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.439  -2.489   2.454  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1   11    3                                                  
CONECT    3    7    4    2                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4   26                                                       
CONECT    7    9    3    8                                                  
CONECT    8    7   27                                                       
CONECT    9    7   10   28                                                  
CONECT   10    9   19   11                                                  
CONECT   11   12    2   10                                                  
CONECT   12   20   11   13   29                                             
CONECT   13   17   12   14   30                                             
CONECT   14   20   15   31   13                                             
CONECT   15   14   16   32   33                                             
CONECT   16   17   15   34   35                                             
CONECT   17   16   19   13   18                                             
CONECT   18   17   36   37   38                                             
CONECT   19   10   17                                                       
CONECT   20   14   12   21   22                                             
CONECT   21   20   39   40   41                                             
CONECT   22   20   42   43   44                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    6                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   16                                                            
CONECT   36   18                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
    0.5996   -2.0344    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -0.5527    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.1062    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.6320   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.6826   -0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.0071   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.4593    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    2.1893    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    2.1561    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.5239    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.1675    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.4799    2.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5552    0.5184    2.7740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6918    0.1539    1.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1054    1.4572    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    2.3610    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.0009    2.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8903    2.8167    3.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    2.3120    2.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.8963    1.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5412   -0.7189   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -2.3235    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -2.2255   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.4622    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -2.5834    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.6229   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.5673    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.2004    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -1.2893    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    0.2443    3.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -0.3000    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    1.9105    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.3060    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    2.1711    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    3.4203    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    2.5632    4.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    2.6382    3.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    3.8893    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.8077   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.4883   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    0.2499   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -2.5125    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -3.0695    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -2.4894    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0
 20 12  1  0
  7  9  1  0
 14 15  1  0
  9 10  2  0
 17 16  1  0
  3  7  2  0
 20 21  1  6
 11 12  1  0
  2  1  1  0
 10 19  1  0
  3  4  1  0
 19 17  1  0
  4  5  2  0
 17 13  1  0
  4  6  1  0
 12 13  1  0
  7  8  1  0
 15 16  1  0
 11  2  2  0
 17 18  1  1
  2  3  1  0
 20 22  1  0
 11 10  1  0
 12 29  1  1
 14 31  1  1
 13 14  1  0
 13 30  1  1
  9 28  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  8 27  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Anthopogocyclate	Generator

Chemical Formula

C₁₈H₂₂O₄

Average Mass

302.3700 Da

Monoisotopic Mass

302.15181 Da

IUPAC Name

(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.0^{2,7}.0^{12,14}]tetradeca-2,4,6-triene-4-carboxylic acid

Traditional Name

(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.0^{2,7}.0^{12,14}]tetradeca-2,4,6-triene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(O[H])C([H])=C2O[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3([H])[C@]([H])(C2=C1C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H22O4/c1-8-12(16(20)21)10(19)7-11-13(8)15-14-9(17(15,2)3)5-6-18(14,4)22-11/h7,9,14-15,19H,5-6H2,1-4H3,(H,20,21)/t9-,14+,15+,18+/m1/s1

InChI Key

NRKQTNOYIVOQOH-RCDVYXTJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Rhododendron anthopogon	LOTUS Database	35616633
Rhododendron anthopogonoides	JEOL database	Iwata, N., et al, Chem. Pharm. Bull. 59, 1409 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acid and derivatives

Alternative Parents

Substituents

Chromane
Benzopyran
Salicylic acid or derivatives
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.79	ALOGPS
logP	4.19	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	82.68 m³·mol⁻¹	ChemAxon
Polarizability	32.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54753488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iwata, N., et al. (2011). Iwata, N., et al, Chem. Pharm. Bull. 59, 1409 (2011). Chem. Pharm. Bull..

Showing NP-Card for anthopogocyclolic acid (NP0040929)

MOL for NP0040929 (anthopogocyclolic acid)

3D MOL for NP0040929 (anthopogocyclolic acid)

3D SDF for NP0040929 (anthopogocyclolic acid)

3D-SDF for NP0040929 (anthopogocyclolic acid)

PDB for NP0040929 (anthopogocyclolic acid)

3D PDB for NP0040929 (anthopogocyclolic acid)

SMILES for NP0040929 (anthopogocyclolic acid)

INCHI for NP0040929 (anthopogocyclolic acid)

Structure for NP0040929 (anthopogocyclolic acid)

3D Structure for NP0040929 (anthopogocyclolic acid)