NP-MRD: Showing NP-Card for Cryptotanshinone (NP0025960)

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Record Information

Version

2.0

Created at

2021-06-19 17:56:46 UTC

Updated at

2021-06-29 23:51:12 UTC

NP-MRD ID

NP0025960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptotanshinone

Provided By

JEOL Database JEOL Logo

Description

Cryptotanshinone is found in Orthosiphon stamineus , Perovskia abrotanoides, Salvia aerea, Salvia apiana, Salvia axillaris, Salvia bowleyana, Salvia bulleyana , Salvia castanea , Salvia dianthera, Salvia digitaloides , Salvia drobovii, Salvia flava , Salvia glutinosa, Salvia karabachensis, Salvia mellifera, Salvia miltiorrhiza , Salvia miltiorrihiza, Salvia multiorrhiza, Salvia munzii, Salvia prionitis , Salvia przewalskii , Rosmarinus officinalis , Salvia sinica, Salvia trautvetteri, Salvia trijuga, Salvia yunnanensis and Veronicastrum sibiricum. Cryptotanshinone was first documented in 2021 (PMID: 34108553). Based on a literature review a small amount of articles have been published on Cryptotanshinone (PMID: 34021130) (PMID: 33982789) (PMID: 33968724) (PMID: 33933946).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119563D          

 42 45  0  0  0  0            999 V2000
   -4.2658    3.5895   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    2.7417   -0.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6133    1.3661   -0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6388    0.3632   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.0079   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.3067   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    3.1109    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    4.2654    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    2.4336   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.1422   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.9358   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.2663   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.1161   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.8298   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.1930   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.2071   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.9226    0.1040 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7662    0.0091    0.4566 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8138   -1.1578   -0.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5474   -2.0399   -0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5672   -2.9793   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -2.9074    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    3.8161   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    3.0786   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    4.5405   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    3.2798    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    1.3266   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    1.0925    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -1.6564   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -2.9074   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.4835   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.6291    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.3465    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    0.5772    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -1.7562   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.7613   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -2.4176   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -3.7483   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -3.5053   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -2.3022    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -3.6319    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -3.4768    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  6  0  0  0
 18 17  1  0  0  0  0
 20 22  1  0  0  0  0
  6  5  2  0  0  0  0
 19 20  1  0  0  0  0
 16 11  2  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 13 12  2  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  2  0  0  0  0
 20 15  1  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 14 30  1  0  0  0  0
 13 29  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  2 26  1  1  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -4.2658    3.5895   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    2.7417   -0.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6133    1.3661   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    0.3632   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.0079   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.3067   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    3.1109    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    4.2654    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    2.4336   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.1422   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.9358   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.2663   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.1161   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.8298   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.1930   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.2071   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.9226    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    0.0091    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -1.1578   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.0399   -0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5672   -2.9793   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -2.9074    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    3.8161   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    3.0786   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    4.5405   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    3.2798    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    1.3266   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    1.0925    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -1.6564   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -2.9074   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.4835   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.6291    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.3465    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    0.5772    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -1.7562   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.7613   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -2.4176   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -3.7483   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -3.5053   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -2.3022    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -3.6319    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -3.4768    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 11  9  1  0
 12  5  1  0
  6  7  1  0
  7  9  1  0
 18 19  1  0
 20 21  1  6
 18 17  1  0
 20 22  1  0
  6  5  2  0
 19 20  1  0
 16 11  2  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  6  1  0
 11 12  1  0
  9 10  2  0
 20 15  1  0
  7  8  2  0
 16 17  1  0
  2  1  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 17 31  1  0
 17 32  1  0
 14 30  1  0
 13 29  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
  3 27  1  0
  3 28  1  0
  2 26  1  1
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv1652306192119563D          

 42 45  0  0  0  0            999 V2000
   -4.2658    3.5895   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    2.7417   -0.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6133    1.3661   -0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6388    0.3632   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.0079   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.3067   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    3.1109    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    4.2654    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    2.4336   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.1422   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.9358   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.2663   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.1161   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.8298   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.1930   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.2071   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.9226    0.1040 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7662    0.0091    0.4566 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8138   -1.1578   -0.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5474   -2.0399   -0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5672   -2.9793   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -2.9074    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    3.8161   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    3.0786   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    4.5405   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    3.2798    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    1.3266   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    1.0925    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -1.6564   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -2.9074   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.4835   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.6291    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.3465    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    0.5772    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -1.7562   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.7613   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -2.4176   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -3.7483   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -3.5053   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -2.3022    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -3.6319    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -3.4768    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  6  0  0  0
 18 17  1  0  0  0  0
 20 22  1  0  0  0  0
  6  5  2  0  0  0  0
 19 20  1  0  0  0  0
 16 11  2  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 13 12  2  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  2  0  0  0  0
 20 15  1  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 14 30  1  0  0  0  0
 13 29  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  2 26  1  1  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C3=C(C(=O)C(=O)C2=C2C(=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])O3

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1

> <INCHI_KEY>
GVKKJJOMQCNPGB-JTQLQIEISA-N

> <FORMULA>
C19H20O3

> <MOLECULAR_WEIGHT>
296.366

> <EXACT_MASS>
296.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.238242723534086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(14R)-6,6,14-trimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,7,9,11(15)-tetraene-16,17-dione

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.8918905059999997

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.86023128899661

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
86.41149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14R)-6,6,14-trimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,7,9,11(15)-tetraene-16,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -4.2658    3.5895   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    2.7417   -0.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6133    1.3661   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    0.3632   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.0079   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.3067   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    3.1109    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    4.2654    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    2.4336   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.1422   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.9358   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.2663   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.1161   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.8298   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.1930   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.2071   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.9226    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    0.0091    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -1.1578   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.0399   -0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5672   -2.9793   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -2.9074    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    3.8161   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    3.0786   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    4.5405   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    3.2798    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    1.3266   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    1.0925    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -1.6564   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -2.9074   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.4835   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.6291    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.3465    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    0.5772    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -1.7562   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.7613   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -2.4176   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -3.7483   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -3.5053   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -2.3022    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -3.6319    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -3.4768    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 11  9  1  0
 12  5  1  0
  6  7  1  0
  7  9  1  0
 18 19  1  0
 20 21  1  6
 18 17  1  0
 20 22  1  0
  6  5  2  0
 19 20  1  0
 16 11  2  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  6  1  0
 11 12  1  0
  9 10  2  0
 20 15  1  0
  7  8  2  0
 16 17  1  0
  2  1  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 17 31  1  0
 17 32  1  0
 14 30  1  0
 13 29  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
  3 27  1  0
  3 28  1  0
  2 26  1  1
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.266   3.590  -1.270  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.924   2.742  -0.050  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.613   1.366  -0.087  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.639   0.363  -0.475  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.426   1.008  -0.277  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.515   2.307  -0.041  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.330   3.111   0.219  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.413   4.265   0.608  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.017   2.434  -0.032  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.004   3.142  -0.171  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.061   0.936  -0.148  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.171   0.266  -0.310  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.177  -1.116  -0.491  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.018  -1.830  -0.523  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.263  -1.193  -0.364  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.285   0.207  -0.133  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.601   0.923   0.104  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.766   0.009   0.457  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.814  -1.158  -0.510  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.547  -2.040  -0.408  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.567  -2.979  -1.638  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.617  -2.907   0.868  0.00  0.00           C+0
HETATM   23  H   UNK     0      -5.337   3.816  -1.290  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.013   3.079  -2.206  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.723   4.540  -1.250  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.202   3.280   0.863  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.456   1.327  -0.785  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.986   1.093   0.908  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.114  -1.656  -0.614  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.041  -2.907  -0.664  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.854   1.484  -0.804  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.497   1.629   0.935  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.672  -0.347   1.489  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.702   0.577   0.407  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.714  -1.756  -0.321  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.918  -0.761  -1.530  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.420  -2.418  -2.567  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.789  -3.748  -1.590  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.526  -3.505  -1.713  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.553  -2.302   1.779  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.795  -3.632   0.909  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.553  -3.477   0.908  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    6    1   26                                             
CONECT    3    4    2   27   28                                             
CONECT    4    5    3                                                       
CONECT    5   12    6    4                                                  
CONECT    6    7    5    2                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9   11    7   10                                                  
CONECT   10    9                                                            
CONECT   11    9   16   12                                                  
CONECT   12    5   13   11                                                  
CONECT   13   14   12   29                                                  
CONECT   14   15   13   30                                                  
CONECT   15   16   14   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   18   16   31   32                                             
CONECT   18   19   17   33   34                                             
CONECT   19   18   20   35   36                                             
CONECT   20   21   22   19   15                                             
CONECT   21   20   37   38   39                                             
CONECT   22   20   40   41   42                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   17                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   19                                                            
CONECT   37   21                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

RDKit          3D

42 45  0  0  0  0  0  0  0  0999 V2000
   -4.2658    3.5895   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    2.7417   -0.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6133    1.3661   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    0.3632   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.0079   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.3067   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    3.1109    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    4.2654    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    2.4336   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.1422   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.9358   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.2663   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.1161   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.8298   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.1930   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.2071   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.9226    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    0.0091    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -1.1578   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.0399   -0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5672   -2.9793   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -2.9074    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    3.8161   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    3.0786   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    4.5405   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    3.2798    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    1.3266   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    1.0925    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -1.6564   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -2.9074   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.4835   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.6291    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.3465    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    0.5772    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -1.7562   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.7613   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -2.4176   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -3.7483   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -3.5053   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -2.3022    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -3.6319    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -3.4768    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 11  9  1  0
 12  5  1  0
  6  7  1  0
  7  9  1  0
 18 19  1  0
 20 21  1  6
 18 17  1  0
 20 22  1  0
  6  5  2  0
 19 20  1  0
 16 11  2  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  6  1  0
 11 12  1  0
  9 10  2  0
 20 15  1  0
  7  8  2  0
 16 17  1  0
  2  1  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 17 31  1  0
 17 32  1  0
 14 30  1  0
 13 29  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
  3 27  1  0
  3 28  1  0
  2 26  1  1
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₃

Average Mass

296.3660 Da

Monoisotopic Mass

296.14124 Da

IUPAC Name

(14R)-6,6,14-trimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,7,9,11(15)-tetraene-16,17-dione

Traditional Name

(14R)-6,6,14-trimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,7,9,11(15)-tetraene-16,17-dione

CAS Registry Number

Not Available

SMILES

[H]C1=C2C3=C(C(=O)C(=O)C2=C2C(=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])O3

InChI Identifier

InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1

InChI Key

GVKKJJOMQCNPGB-JTQLQIEISA-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
Orthosiphon stamineus	Plant	KNApSAcK
Salvia abrotanoides	JEOL database	Sairafianpour, M., et al, J. Nat. Prod. 64, 1398 (2001)
Salvia aerea	LOTUS Database	35616633
Salvia apiana	LOTUS Database	35616633
Salvia axillaris	LOTUS Database	35616633
Salvia bowleyana	Plant	KNApSAcK
Salvia bulleyana	Plant	KNApSAcK
Salvia castanea	Plant	KNApSAcK
Salvia dianthera	LOTUS Database	35616633
Salvia digitaloides	Plant	KNApSAcK
Salvia drobovii	Plant	KNApSAcK
Salvia flava	Plant	KNApSAcK
Salvia glutinosa	LOTUS Database	35616633
Salvia karabachensis	Plant	KNApSAcK
Salvia mellifera	LOTUS Database	35616633
Salvia miltiorrhiza	Plant	KNApSAcK
Salvia miltiorrihiza	Plant	KNApSAcK
Salvia multiorrhiza	Plant	KNApSAcK
Salvia munzii	LOTUS Database	35616633
Salvia prionitis	Plant	KNApSAcK
Salvia przewalskii	Plant	KNApSAcK
Salvia rosmarinus	Plant	KNApSAcK
Salvia sinica	Plant	KNApSAcK
Salvia trautvetteri	Plant	KNApSAcK
Salvia trijuga	Plant	KNApSAcK
Salvia Yunnanensis	Plant	KNApSAcK
Veronicastrum sibiricum	Plant	KNApSAcK

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	4.32	ALOGPS
logP	3.89	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.41 m³·mol⁻¹	ChemAxon
Polarizability	33.24 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

140851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160254

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhou X, Pan Y, Wang Y, Wang B, Yan Y, Qu Y, Ke X: Tanshinones induce tumor cell apoptosis via directly targeting FHIT. Sci Rep. 2021 Jun 9;11(1):12217. doi: 10.1038/s41598-021-91708-z. [PubMed:34108553 ]
Zhang W, Yu W, Cai G, Zhu J, Zhang C, Li S, Guo J, Yin G, Chen C, Kong L: Retraction Note to: A new synthetic derivative of cryptotanshinone KYZ3 as STAT3 inhibitor for triple-negative breast cancer therapy. Cell Death Dis. 2021 May 21;12(6):522. doi: 10.1038/s41419-021-03809-2. [PubMed:34021130 ]
Kim CJ, Terado T, Tambe Y, Mukaisho KI, Kageyama S, Kawauchi A, Inoue H: Cryptotanshinone, a novel PDK 4 inhibitor, suppresses bladder cancer cell invasiveness via the mTOR/betacatenin/Ncadherin axis. Int J Oncol. 2021 Jul;59(1). pii: 40. doi: 10.3892/ijo.2021.5220. Epub 2021 May 13. [PubMed:33982789 ]
Ni W, Fan H, Zheng X, Xu F, Wu Y, Li X, Wang A, Huang S, Chen W, Wang S, Lu Y: Cryptotanshinone Inhibits ERalpha-Dependent and -Independent BCRP Oligomer Formation to Reverse Multidrug Resistance in Breast Cancer. Front Oncol. 2021 Apr 22;11:624811. doi: 10.3389/fonc.2021.624811. eCollection 2021. [PubMed:33968724 ]
Yu W, Yu Y, Wang C, Zhang Z, Xue Z: Mechanism by which salt stress induces physiological responses and regulates tanshinone synthesis. Plant Physiol Biochem. 2021 Jul;164:10-20. doi: 10.1016/j.plaphy.2021.04.011. Epub 2021 Apr 24. [PubMed:33933946 ]
Sairafianpour, M., et al. (2001). Sairafianpour, M., et al, J. Nat. Prod. 64, 1398 (2001). J. Nat. Prod..

Showing NP-Card for Cryptotanshinone (NP0025960)

MOL for NP0025960 (Cryptotanshinone)

3D MOL for NP0025960 (Cryptotanshinone)

3D SDF for NP0025960 (Cryptotanshinone)

3D-SDF for NP0025960 (Cryptotanshinone)

PDB for NP0025960 (Cryptotanshinone)

3D PDB for NP0025960 (Cryptotanshinone)

SMILES for NP0025960 (Cryptotanshinone)

INCHI for NP0025960 (Cryptotanshinone)

Structure for NP0025960 (Cryptotanshinone)

3D Structure for NP0025960 (Cryptotanshinone)