NP-MRD: Showing NP-Card for isopimaric acid (NP0040644)

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Record Information

Version

2.0

Created at

2021-06-20 22:45:07 UTC

Updated at

2021-06-30 00:14:40 UTC

NP-MRD ID

NP0040644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isopimaric acid

Provided By

JEOL Database JEOL Logo

Description

ZINC13831584 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. isopimaric acid is found in Abies sibirica, Abies spectabilis, Biota orientalis, Boesenbergia rotunda, Boesenbergia rotunda (L.) Mansf.Kulturpfl. , Calamus draco, Cephalotaxus wilsoniana, Chamaecyparis formosensis, Chrozophora oblongifolia, Cryptomeria japonica, Dracaena cochinchinensis, Halocarpus bidwillii, Homo sapiens, Isodon interruptus, Juniperus communis, Juniperus conferta, Juniperus excelsa , Juniperus phoenicea , Juniperus rigida, Juniperus thurifera, Juniperus thurifera var.africana, Larix decidua, Larix gmelinii, Larix gmelinii, Larix kaempferi, Mitrephora celebica, Nepeta tuberosa, Picea glehnii L., Picea jezoensis, Picea ajanensis, Picea koraiensis, Picea obovata, Sitka spruce, Pinus brutia, Pinus merkusii, Pinus nigra, Pinus palustris , Pinus pinaster, Pinus ponderosa, Pinus pumila, Pinus resinosa, Pinus roxburghii , Pinus sibirica, Pinus strobus, Pinus sylvestris L. , Pinus taeda, Thuja orientalis , Rhizoclonium hieroglyphicum, Salvia caespitosa, Salvia caespitosa Montbret and Aucher ex.Bentham, Salvia greggii, Salvia wiedemannii, Tetraclinis articulata, Thuja occidentalis, Tillandsia brachycaulos and Torreya nucifera. isopimaric acid was first documented in 2011 (Zaugg, J., et al.). Based on a literature review very few articles have been published on ZINC13831584.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100453D          

 52 54  0  0  0  0            999 V2000
    3.1607    1.6029    3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.5973    2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    1.4092    1.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4085    1.1659    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    2.6827    0.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0967    2.5515    0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1961    1.3344   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5485    0.0759   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -1.1081   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.3545   -1.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0990   -0.2550   -2.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0900   -0.4699   -3.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5183   -1.7028   -4.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.6960   -3.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.1271   -3.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -1.9555   -2.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    0.7337   -4.6652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0496    2.1000   -3.9976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1170    2.2586   -2.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0720    1.1677   -1.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3825    1.3388   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.2005    0.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3855    1.4663    4.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.7516    4.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.7493    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.9817    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.2885    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    2.0290    3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    2.9181    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    3.5465    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    3.4748   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    2.4996    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    1.5302   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -1.9781    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -2.3363   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -1.4382   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.3493   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.6347   -3.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.5775   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -1.8488   -5.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -1.9124   -2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    0.6537   -5.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.7029   -5.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    2.2722   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    2.8755   -4.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    2.2312   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    3.2592   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.7385   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    1.0436   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    2.3836   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.2931    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7228    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8 22  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3 22  1  0  0  0  0
 18 17  1  0  0  0  0
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 17 12  1  0  0  0  0
 20 21  1  1  0  0  0
 20  7  1  0  0  0  0
 12 14  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 11 37  1  6  0  0  0
  9  8  2  0  0  0  0
  7 33  1  6  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
 12 11  1  0  0  0  0
  3  4  1  0  0  0  0
 20 19  1  0  0  0  0
  3  2  1  1  0  0  0
 20 11  1  0  0  0  0
  2  1  2  3  0  0  0
 14 15  2  0  0  0  0
 18 44  1  0  0  0  0
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 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
  9 34  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 16 41  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  2 25  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.1607    1.6029    3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.5973    2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    1.4092    1.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4085    1.1659    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    2.6827    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    2.5515    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.3344   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5485    0.0759   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -1.1081   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.3545   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -0.2550   -2.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0900   -0.4699   -3.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5183   -1.7028   -4.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.6960   -3.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.1271   -3.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -1.9555   -2.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    0.7337   -4.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    2.1000   -3.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    2.2586   -2.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.1677   -1.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3825    1.3388   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.2005    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.4663    4.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.7516    4.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.7493    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.9817    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.2885    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    2.0290    3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    2.9181    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    3.5465    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    3.4748   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    2.4996    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    1.5302   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8721   -2.3363   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1603   -1.8488   -5.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -1.9124   -2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0732    0.7029   -5.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    2.2722   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    2.8755   -4.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    2.2312   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    3.2592   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.7385   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    1.0436   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    2.3836   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.2931    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7228    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  8 22  1  0
  3  5  1  0
  5  6  1  0
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 18 17  1  0
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  2 25  1  0
  1 23  1  0
  1 24  1  0
M  END


  Mrv1652306212100453D          

 52 54  0  0  0  0            999 V2000
    3.1607    1.6029    3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.5973    2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    1.4092    1.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4085    1.1659    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    2.6827    0.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0967    2.5515    0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1961    1.3344   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5485    0.0759   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -1.1081   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.3545   -1.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0990   -0.2550   -2.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0900   -0.4699   -3.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5183   -1.7028   -4.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.6960   -3.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.1271   -3.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -1.9555   -2.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    0.7337   -4.6652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0496    2.1000   -3.9976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1170    2.2586   -2.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0720    1.1677   -1.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3825    1.3388   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.2005    0.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3855    1.4663    4.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.7516    4.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.7493    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.9817    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1861    2.9181    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    3.5465    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    3.4748   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    2.4996    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    1.5302   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -1.9781    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -2.3363   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -1.4382   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.3493   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.6347   -3.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.5775   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -1.8488   -5.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -1.9124   -2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    0.6537   -5.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.7029   -5.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    2.2722   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    2.8755   -4.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    2.2312   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    3.2592   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.7385   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    1.0436   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    2.3836   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.2931    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7228    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8 22  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3 22  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 12  1  0  0  0  0
 20 21  1  1  0  0  0
 20  7  1  0  0  0  0
 12 14  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 11 37  1  6  0  0  0
  9  8  2  0  0  0  0
  7 33  1  6  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
 12 11  1  0  0  0  0
  3  4  1  0  0  0  0
 20 19  1  0  0  0  0
  3  2  1  1  0  0  0
 20 11  1  0  0  0  0
  2  1  2  3  0  0  0
 14 15  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
  9 34  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 16 41  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  2 25  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@]12[H])C([H])([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16-,18-,19+,20+/m0/s1

> <INCHI_KEY>
MXYATHGRPJZBNA-FLFBIERCSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.364337613598885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.067184579000001

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.804501147597557

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.33480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.1607    1.6029    3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.5973    2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    1.4092    1.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4085    1.1659    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    2.6827    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    2.5515    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.3344   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5485    0.0759   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -1.1081   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.3545   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -0.2550   -2.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0900   -0.4699   -3.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5183   -1.7028   -4.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.6960   -3.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.1271   -3.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -1.9555   -2.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    0.7337   -4.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    2.1000   -3.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    2.2586   -2.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.1677   -1.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3825    1.3388   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.2005    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.4663    4.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.7516    4.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.7493    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.9817    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.2885    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    2.0290    3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    2.9181    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    3.5465    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    3.4748   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    2.4996    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    1.5302   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -1.9781    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -2.3363   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -1.4382   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.3493   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.6347   -3.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.5775   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -1.8488   -5.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -1.9124   -2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    0.6537   -5.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.7029   -5.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    2.2722   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    2.8755   -4.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    2.2312   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    3.2592   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.7385   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    1.0436   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    2.3836   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.2931    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7228    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  8 22  1  0
  3  5  1  0
  5  6  1  0
  3 22  1  0
 18 17  1  0
 18 19  1  0
 17 12  1  0
 20 21  1  1
 20  7  1  0
 12 14  1  1
 11 10  1  0
 12 13  1  0
 10  9  1  0
 11 37  1  6
  9  8  2  0
  7 33  1  6
  7  8  1  0
 14 16  1  0
 12 11  1  0
  3  4  1  0
 20 19  1  0
  3  2  1  1
 20 11  1  0
  2  1  2  3
 14 15  2  0
 18 44  1  0
 18 45  1  0
 17 42  1  0
 17 43  1  0
 19 46  1  0
 19 47  1  0
 10 35  1  0
 10 36  1  0
  9 34  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
 22 51  1  0
 22 52  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  2 25  1  0
  1 23  1  0
  1 24  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       3.161   1.603   3.851  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.914   1.597   2.534  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.571   1.409   1.825  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.409   1.166   2.814  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.306   2.683   0.985  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.097   2.551   0.054  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.196   1.334  -0.898  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.549   0.076  -0.118  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.050  -1.108  -0.332  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.060  -1.355  -1.409  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.099  -0.255  -2.497  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.090  -0.470  -3.686  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.518  -1.703  -4.530  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.362  -0.696  -3.246  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.263   0.127  -3.238  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.626  -1.956  -2.846  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.134   0.734  -4.665  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.050   2.100  -3.998  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.117   2.259  -2.927  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.072   1.168  -1.827  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.382   1.339  -1.001  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.694   0.201   0.865  0.00  0.00           C+0
HETATM   23  H   UNK     0       2.385   1.466   4.597  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.172   1.752   4.219  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.769   1.749   1.874  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.543   0.982   2.306  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.600   0.289   3.444  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.260   2.029   3.474  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.186   2.918   0.369  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.155   3.547   1.645  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.016   3.475  -0.530  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.804   2.500   0.673  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.065   1.530  -1.535  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.239  -1.978   0.254  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.872  -2.336  -1.853  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.045  -1.438  -0.933  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.091  -0.349  -2.967  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.511  -2.635  -3.957  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.531  -1.577  -4.931  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.160  -1.849  -5.379  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.563  -1.912  -2.562  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.672   0.654  -5.406  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.073   0.703  -5.236  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.947   2.272  -3.582  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.192   2.876  -4.760  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.098   2.231  -3.422  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.036   3.259  -2.488  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.380   0.739  -0.086  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.260   1.044  -1.588  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.542   2.384  -0.711  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.614   0.293   0.270  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.808  -0.723   1.450  0.00  0.00           H+0
CONECT    1    2   23   24                                                  
CONECT    2    3    1   25                                                  
CONECT    3    5   22    4    2                                             
CONECT    4    3   26   27   28                                             
CONECT    5    3    6   29   30                                             
CONECT    6    7    5   31   32                                             
CONECT    7    6   20   33    8                                             
CONECT    8   22    9    7                                                  
CONECT    9   10    8   34                                                  
CONECT   10   11    9   35   36                                             
CONECT   11   10   37   12   20                                             
CONECT   12   17   14   13   11                                             
CONECT   13   12   38   39   40                                             
CONECT   14   12   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   41                                                       
CONECT   17   18   12   42   43                                             
CONECT   18   17   19   44   45                                             
CONECT   19   18   20   46   47                                             
CONECT   20   21    7   19   11                                             
CONECT   21   20   48   49   50                                             
CONECT   22    8    3   51   52                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    3.1607    1.6029    3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.5973    2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    1.4092    1.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4085    1.1659    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    2.6827    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    2.5515    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.3344   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5485    0.0759   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -1.1081   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.3545   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -0.2550   -2.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0900   -0.4699   -3.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5183   -1.7028   -4.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.6960   -3.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.1271   -3.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -1.9555   -2.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    0.7337   -4.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    2.1000   -3.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    2.2586   -2.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.1677   -1.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3825    1.3388   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.2005    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.4663    4.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.7516    4.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.7493    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.9817    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.2885    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    2.0290    3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    2.9181    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    3.5465    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    3.4748   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    2.4996    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    1.5302   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -1.9781    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -2.3363   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -1.4382   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.3493   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.6347   -3.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.5775   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -1.8488   -5.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -1.9124   -2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    0.6537   -5.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.7029   -5.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    2.2722   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    2.8755   -4.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    2.2312   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    3.2592   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.7385   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    1.0436   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    2.3836   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.2931    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7228    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  8 22  1  0
  3  5  1  0
  5  6  1  0
  3 22  1  0
 18 17  1  0
 18 19  1  0
 17 12  1  0
 20 21  1  1
 20  7  1  0
 12 14  1  1
 11 10  1  0
 12 13  1  0
 10  9  1  0
 11 37  1  6
  9  8  2  0
  7 33  1  6
  7  8  1  0
 14 16  1  0
 12 11  1  0
  3  4  1  0
 20 19  1  0
  3  2  1  1
 20 11  1  0
  2  1  2  3
 14 15  2  0
 18 44  1  0
 18 45  1  0
 17 42  1  0
 17 43  1  0
 19 46  1  0
 19 47  1  0
 10 35  1  0
 10 36  1  0
  9 34  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
 22 51  1  0
 22 52  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  2 25  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid

Traditional Name

(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@]12[H])C([H])([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16-,18-,19+,20+/m0/s1

InChI Key

MXYATHGRPJZBNA-FLFBIERCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies sibirica	LOTUS Database	35616633
Abies spectabilis	LOTUS Database	35616633
Biota orientalis	JEOL database	Zaugg, J., et al, J. Nat. Prod. 74, 1764 (2011)
Boesenbergia rotunda	LOTUS Database	35616633
Boesenbergia rotunda (L.) Mansf.Kulturpfl.	Plant	KNApSAcK
Calamus draco	LOTUS Database	35616633
Cephalotaxus wilsoniana	Plant	KNApSAcK
Chamaecyparis formosensis	Plant	KNApSAcK
Chrozophora oblongifolia	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Dracaena cochinchinensis	Plant	KNApSAcK
Halocarpus bidwillii	LOTUS Database	35616633
Homo sapiens	LOTUS Database	35616633
Isodon interruptus	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus conferta	Plant	KNApSAcK
Juniperus excelsa	Plant	KNApSAcK
Juniperus phoenicea	Plant	KNApSAcK
Juniperus rigida	Plant	KNApSAcK
Juniperus thurifera	LOTUS Database	35616633
Juniperus thurifera var.africana	Plant	KNApSAcK
Larix decidua	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix gmelinii var. olgensis	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Mitrephora celebica	LOTUS Database	35616633
Nepeta tuberosa	LOTUS Database	35616633
Picea glehnii L.	Plant	KNApSAcK
Picea jezoensis	LOTUS Database	35616633
Picea jezoensis var. jezoensis	Plant	KNApSAcK
Picea koraiensis	Plant	KNApSAcK
Picea obovata	LOTUS Database	35616633
Picea sitchensis	-	KNApSAcK
Pinus brutia	LOTUS Database	35616633
Pinus merkusii	LOTUS Database	35616633
Pinus nigra	LOTUS Database	35616633
Pinus palustris	Plant	KNApSAcK
Pinus pinaster	LOTUS Database	35616633
Pinus ponderosa	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus resinosa	LOTUS Database	35616633
Pinus roxburghii	Plant	KNApSAcK
Pinus sibirica	Plant	KNApSAcK
Pinus strobus	LOTUS Database	35616633
Pinus sylvestris	Plant	KNApSAcK
Pinus taeda	Plant	KNApSAcK
Platycladus orientalis	Plant	KNApSAcK
Rhizoclonium hieroglyphicum	LOTUS Database	35616633
Salvia caespitosa	LOTUS Database	35616633
Salvia caespitosa Montbret and Aucher ex.Bentham	Plant	KNApSAcK
Salvia greggii	LOTUS Database	35616633
Salvia wiedemannii	LOTUS Database	35616633
Tetraclinis articulata	Plant	KNApSAcK
Thuja occidentalis	LOTUS Database	35616633
Tillandsia brachycaulos	LOTUS Database	35616633
Torreya nucifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.28	ALOGPS
logP	5.07	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.33 m³·mol⁻¹	ChemAxon
Polarizability	35.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

25886829

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zaugg, J., et al. (2011). Zaugg, J., et al, J. Nat. Prod. 74, 1764 (2011). J. Nat. Prod..

Showing NP-Card for isopimaric acid (NP0040644)

MOL for NP0040644 (isopimaric acid)

3D MOL for NP0040644 (isopimaric acid)

3D SDF for NP0040644 (isopimaric acid)

3D-SDF for NP0040644 (isopimaric acid)

PDB for NP0040644 (isopimaric acid)

3D PDB for NP0040644 (isopimaric acid)

SMILES for NP0040644 (isopimaric acid)

INCHI for NP0040644 (isopimaric acid)

Structure for NP0040644 (isopimaric acid)

3D Structure for NP0040644 (isopimaric acid)