NP-MRD: Showing NP-Card for sandaracopimaric acid (NP0040647)

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Record Information

Version

2.0

Created at

2021-06-20 22:45:14 UTC

Updated at

2021-08-20 00:00:39 UTC

NP-MRD ID

NP0040647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sandaracopimaric acid

Provided By

JEOL Database JEOL Logo

Description

Sandaracopimaric acid, also known as cryptopimaric acid, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. sandaracopimaric acid is found in Abies sibirica, Agathis australis, Biota orientalis, Calamus draco, Cedrus libani, Gnaphalium gaudichaudianum DC , Illicium angustisepalum , Juniperus chinensis, Juniperus communis, Juniperus excelsa, Juniperus formosana, Juniperus procera, Juniperus rigida, Juniperus sabina, Juniperus thurifera, Larix gmelinii, Larix kaempferi, Libocedrus bidwillii, Mastigophora diclados, Picea ajanensis, Sitka spruce, Pinus brutia, Pinus heldreichii, Pinus merkusii, Pinus nigra, Pinus pinaster, Pinus ponderosa, Pinus pumila, Pinus resinosa, Pinus strobus, Ramalina hierrensis, Sagittaria pygmaea, Salvia caespitosa, Salvia fulgens, Sideritis discolor and Tetraclinus articulata. sandaracopimaric acid was first documented in 1962 (PMID: 13980213). Based on a literature review a small amount of articles have been published on sandaracopimaric acid (PMID: 18674641) (PMID: 18855216) (PMID: 19475449) (PMID: 21793559).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100453D          

 52 54  0  0  0  0            999 V2000
    2.2438   -5.4595    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -4.5446    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -3.6611    0.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2116   -3.8387   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.2087    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.2812    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.0999    1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0295    1.2233    0.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1707    0.9394   -0.5834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6390    2.1832   -1.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5244    2.8846   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    3.2355   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    4.3327   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    2.8454    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    1.7875   -2.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4936    0.5308   -3.1958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1741   -0.6553   -2.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9562   -0.4122   -1.3640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3350   -0.4157   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7677   -2.9824   -0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2833   -4.0208    0.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2591   -6.0203    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -5.6796    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1330    0.2864    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    0.1446    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    2.1589    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    1.3517   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147    0.7339    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8771    3.8469   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    2.3157   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0079    2.6182   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7084   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0423   -4.1048    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
  6  5  2  0  0  0  0
  3 22  1  0  0  0  0
 22 21  1  0  0  0  0
  3  5  1  0  0  0  0
 16 15  1  0  0  0  0
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 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 10 12  1  1  0  0  0
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  9 34  1  1  0  0  0
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 20 48  1  1  0  0  0
 20  6  1  0  0  0  0
 12 14  1  0  0  0  0
 10  9  1  0  0  0  0
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 18 17  1  0  0  0  0
  3  2  1  1  0  0  0
 18  9  1  0  0  0  0
  2  1  2  3  0  0  0
 12 13  2  0  0  0  0
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  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
  5 29  1  0  0  0  0
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 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 14 38  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
    2.2438   -5.4595    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -4.5446    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2133    0.0999    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    1.2233    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.9394   -0.5834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6390    2.1832   -1.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5244    2.8846   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7157    4.3327   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    2.8454    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    1.7875   -2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.5308   -3.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9562   -0.4122   -1.3640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3350   -0.4157   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -1.5662   -0.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2833   -4.0208    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -6.0203    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -5.6796    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -4.4024    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -4.8562   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  2  0
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 22 21  1  0
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M  END


  Mrv1652306212100453D          

 52 54  0  0  0  0            999 V2000
    2.2438   -5.4595    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -4.5446    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -3.6611    0.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2116   -3.8387   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.2087    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.2812    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.0999    1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0295    1.2233    0.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1707    0.9394   -0.5834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6390    2.1832   -1.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5244    2.8846   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    3.2355   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3050    2.8454    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9518    1.3517   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147    0.7339    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    3.1059   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    3.8469   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    2.3157   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7126    1.6096   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    2.6182   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7084   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.2883   -3.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -1.5372   -2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -0.8753   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.4022   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    0.4289   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -1.3033   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -1.5561    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -3.0061   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -3.2870   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -5.0048   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -4.1048    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
  6  5  2  0  0  0  0
  3 22  1  0  0  0  0
 22 21  1  0  0  0  0
  3  5  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 10  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 10 12  1  1  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9 34  1  1  0  0  0
  7  6  1  0  0  0  0
 20 48  1  1  0  0  0
 20  6  1  0  0  0  0
 12 14  1  0  0  0  0
 10  9  1  0  0  0  0
  3  4  1  0  0  0  0
 18 17  1  0  0  0  0
  3  2  1  1  0  0  0
 18  9  1  0  0  0  0
  2  1  2  3  0  0  0
 12 13  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
  5 29  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 14 38  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>
NP0040647

> <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@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])[C@@]12[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/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1

> <INCHI_KEY>
MHVJRKBZMUDEEV-KRFUXDQASA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.02617116913383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.067184579000001

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.804649127247729

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.3348

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.2438   -5.4595    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -4.5446    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -3.6611    0.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2116   -3.8387   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.2087    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.2812    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.0999    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    1.2233    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.9394   -0.5834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6390    2.1832   -1.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5244    2.8846   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    3.2355   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    4.3327   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    2.8454    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    1.7875   -2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.5308   -3.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -0.6553   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.4122   -1.3640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3350   -0.4157   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -1.5662   -0.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7677   -2.9824   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -4.0208    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -6.0203    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -5.6796    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -4.4024    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -4.8562   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -3.6417    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -3.1508   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -1.9326    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    0.2864    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    0.1446    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    2.1589    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    1.3517   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147    0.7339    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    3.1059   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    3.8469   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    2.3157   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    3.6075    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    1.6096   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    2.6182   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7084   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.2883   -3.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -1.5372   -2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -0.8753   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.4022   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    0.4289   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -1.3033   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -1.5561    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -3.0061   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -3.2870   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -5.0048   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -4.1048    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
  6  5  2  0
  3 22  1  0
 22 21  1  0
  3  5  1  0
 16 15  1  0
 16 17  1  0
 15 10  1  0
 18 19  1  6
 18 20  1  0
 10 12  1  1
  9  8  1  0
 10 11  1  0
  8  7  1  0
  9 34  1  1
  7  6  1  0
 20 48  1  1
 20  6  1  0
 12 14  1  0
 10  9  1  0
  3  4  1  0
 18 17  1  0
  3  2  1  1
 18  9  1  0
  2  1  2  3
 12 13  2  0
 16 41  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
 17 43  1  0
 17 44  1  0
  8 32  1  0
  8 33  1  0
  7 30  1  0
  7 31  1  0
 22 51  1  0
 22 52  1  0
 21 49  1  0
 21 50  1  0
  5 29  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  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       2.244  -5.460   2.174  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.289  -4.545   1.951  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.098  -3.661   0.720  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.212  -3.839  -0.332  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.106  -2.209   1.157  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.217  -1.281   0.754  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.213   0.100   1.365  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.030   1.223   0.344  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.171   0.939  -0.583  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.639   2.183  -1.418  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.524   2.885  -2.221  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.193   3.236  -0.440  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.716   4.333  -0.196  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.305   2.845   0.215  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.784   1.788  -2.384  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.494   0.531  -3.196  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.174  -0.655  -2.290  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.956  -0.412  -1.364  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.335  -0.416  -2.225  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.869  -1.566  -0.279  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.768  -2.982  -0.895  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.283  -4.021   0.116  0.00  0.00           C+0
HETATM   23  H   UNK     0       2.259  -6.020   3.104  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.026  -5.680   1.456  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.548  -4.402   2.739  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.217  -4.856  -0.740  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.203  -3.642   0.094  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.092  -3.151  -1.177  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.874  -1.933   1.878  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.133   0.286   1.932  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.612   0.145   2.088  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.122   2.159   0.894  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.952   1.352  -0.233  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.015   0.734   0.096  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.351   3.106  -1.603  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.877   3.847  -2.615  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.196   2.316  -3.090  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.513   3.607   0.796  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.713   1.610  -1.827  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.008   2.618  -3.066  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.678   0.708  -3.904  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.375   0.288  -3.802  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.009  -1.537  -2.921  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.060  -0.875  -1.680  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.245  -0.402  -1.618  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.393   0.429  -2.907  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.391  -1.303  -2.863  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.814  -1.556   0.287  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.103  -3.006  -1.761  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.755  -3.287  -1.265  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.240  -5.005  -0.370  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.042  -4.105   0.907  0.00  0.00           H+0
CONECT    1    2   23   24                                                  
CONECT    2    3    1   25                                                  
CONECT    3   22    5    4    2                                             
CONECT    4    3   26   27   28                                             
CONECT    5    6    3   29                                                  
CONECT    6    5    7   20                                                  
CONECT    7    8    6   30   31                                             
CONECT    8    9    7   32   33                                             
CONECT    9    8   34   10   18                                             
CONECT   10   15   12   11    9                                             
CONECT   11   10   35   36   37                                             
CONECT   12   10   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   38                                                       
CONECT   15   16   10   39   40                                             
CONECT   16   15   17   41   42                                             
CONECT   17   16   18   43   44                                             
CONECT   18   19   20   17    9                                             
CONECT   19   18   45   46   47                                             
CONECT   20   21   18   48    6                                             
CONECT   21   20   22   49   50                                             
CONECT   22    3   21   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    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
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
    2.2438   -5.4595    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -4.5446    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -3.6611    0.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2116   -3.8387   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.2087    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.2812    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.0999    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    1.2233    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.9394   -0.5834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6390    2.1832   -1.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5244    2.8846   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    3.2355   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    4.3327   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    2.8454    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    1.7875   -2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.5308   -3.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -0.6553   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.4122   -1.3640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3350   -0.4157   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -1.5662   -0.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7677   -2.9824   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -4.0208    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -6.0203    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -5.6796    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -4.4024    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -4.8562   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -3.6417    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -3.1508   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -1.9326    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    0.2864    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    0.1446    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    2.1589    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    1.3517   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147    0.7339    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    3.1059   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    3.8469   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    2.3157   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    3.6075    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    1.6096   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    2.6182   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7084   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.2883   -3.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -1.5372   -2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -0.8753   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.4022   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    0.4289   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -1.3033   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -1.5561    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -3.0061   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -3.2870   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -5.0048   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -4.1048    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
  6  5  2  0
  3 22  1  0
 22 21  1  0
  3  5  1  0
 16 15  1  0
 16 17  1  0
 15 10  1  0
 18 19  1  6
 18 20  1  0
 10 12  1  1
  9  8  1  0
 10 11  1  0
  8  7  1  0
  9 34  1  1
  7  6  1  0
 20 48  1  1
 20  6  1  0
 12 14  1  0
 10  9  1  0
  3  4  1  0
 18 17  1  0
  3  2  1  1
 18  9  1  0
  2  1  2  3
 12 13  2  0
 16 41  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
 17 43  1  0
 17 44  1  0
  8 32  1  0
  8 33  1  0
  7 30  1  0
  7 31  1  0
 22 51  1  0
 22 52  1  0
 21 49  1  0
 21 50  1  0
  5 29  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  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

Value	Source
(-)-Sandaracopimaric acid	ChEBI
13beta-Methyl-13-vinyl-podocarp-8(14)-en-15-Oic acid	ChEBI
Cryptopimaric acid	ChEBI
(-)-Sandaracopimarate	Generator
13b-Methyl-13-vinyl-podocarp-8(14)-en-15-Oate	Generator
13b-Methyl-13-vinyl-podocarp-8(14)-en-15-Oic acid	Generator
13beta-Methyl-13-vinyl-podocarp-8(14)-en-15-Oate	Generator
13Β-methyl-13-vinyl-podocarp-8(14)-en-15-Oate	Generator
13Β-methyl-13-vinyl-podocarp-8(14)-en-15-Oic acid	Generator
Cryptopimarate	Generator
Sandaracopimarate	Generator
Isodextropimaric acid	PhytoBank, MeSH
13beta-Methyl-13-vinylpodocarp-8(14)-en-15-oic acid	PhytoBank, MeSH
13β-Methyl-13-vinylpodocarp-8(14)-en-15-oic acid	PhytoBank
7-Epipimara-8(14),18-dienoic acid	PhytoBank
Sandarakopimaric acid	PhytoBank
delta8(14)-Isopimaric acid	PhytoBank
δ8(14)-Isopimaric acid	PhytoBank

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

(1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

Traditional Name

(1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-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@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])[C@@]12[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/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1

InChI Key

MHVJRKBZMUDEEV-KRFUXDQASA-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
Agathis australis	LOTUS Database	35616633
Biota orientalis	JEOL database	Zaugg, J., et al, J. Nat. Prod. 74, 1764 (2011)
Calamus draco	LOTUS Database	35616633
Cedrus libani	LOTUS Database	35616633
Chamaecyparis formosensis	KNApSAcK Database	22123792
Commiphora myrrha	KNApSAcK Database	22123792
Cryptomeria japonica	KNApSAcK Database	22123792
Daemonorops draco	KNApSAcK Database	22123792
Gnaphalium gaudichaudianum DC	Plant	KNApSAcK
Illicium angustisepalum	Plant	KNApSAcK
Juniperus brevifolia	KNApSAcK Database	22123792
Juniperus chinensis	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus excelsa	LOTUS Database	35616633
Juniperus formosana	LOTUS Database	35616633
Juniperus phoenicea	KNApSAcK Database	22123792
Juniperus procera	LOTUS Database	35616633
Juniperus rigida	LOTUS Database	35616633
Juniperus sabina	LOTUS Database	35616633
Juniperus thurifera	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Libocedrus bidwillii	LOTUS Database	35616633
Mastigophora diclados	LOTUS Database	35616633
Picea ajanensis	KNApSAcK Database	22123792
Picea glehnii L.	KNApSAcK Database	22123792
Picea jezoensis var. jezoensis	Plant	KNApSAcK
Picea koraiensis	KNApSAcK Database	22123792
Picea sitchensis	-	KNApSAcK
Pinus brutia	LOTUS Database	35616633
Pinus heldreichii	LOTUS Database	35616633
Pinus luchuensis	KNApSAcK Database	22123792
Pinus merkusii	LOTUS Database	35616633
Pinus nigra	LOTUS Database	35616633
Pinus pinaster	LOTUS Database	35616633
Pinus ponderosa	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus resinosa	LOTUS Database	35616633
Pinus sibirica	KNApSAcK Database	22123792
Pinus strobus	LOTUS Database	35616633
Pinus taeda	KNApSAcK Database	22123792
Platycladus orientalis	KNApSAcK Database	22123792
Pseudotsuga wilsoniana	KNApSAcK Database	22123792
Ramalina hierrensis	LOTUS Database	35616633
Sagittaria pygmaea	LOTUS Database	35616633
Salvia caespitosa	LOTUS Database	35616633
Salvia fulgens Cav.	LOTUS Database	35616633
Sideritis discolor	Plant	KNApSAcK
Taxus mairei	KNApSAcK Database	22123792
Tetraclinis articulata	KNApSAcK Database	22123792
Tetraclinus articulata	-	KNApSAcK
Thuja standishii	KNApSAcK Database	22123792

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

diterpenoid (CHEBI:69240 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.092 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.95	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	36.03 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

C00031283

Chemspider ID

192262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69240

Good Scents ID

rw1404751

References

General References

TAHARA A, HOSHINO O, KIKEKAWA N: On cryptopimaric acid and neoisopimaric acid. Chem Pharm Bull (Tokyo). 1962 Oct;10:995-7. doi: 10.1248/cpb.10.995. [PubMed:13980213 ]
Takei M, Umeyama A, Shoji N, Hashimoto T: Diterpenes drive Th1 polarization depending on IL-12. Int Immunopharmacol. 2008 Nov;8(11):1602-8. doi: 10.1016/j.intimp.2008.07.003. Epub 2008 Jul 30. [PubMed:18674641 ]
Chang CI, Chen WC, Shao YY, Yeh GR, Yang NS, Chiang W, Kuo YH: A new labdane-type diterpene from the bark of Juniperus chinensis Linn. Nat Prod Res. 2008;22(13):1158-62. doi: 10.1080/14786410601132444. [PubMed:18855216 ]
Kusumoto N, Ashitani T, Hayasaka Y, Murayama T, Ogiyama K, Takahashi K: Antitermitic activities of abietane-type diterpenes from Taxodium distichum cones. J Chem Ecol. 2009 Jun;35(6):635-42. doi: 10.1007/s10886-009-9646-0. Epub 2009 May 29. [PubMed:19475449 ]
Zaugg J, Khom S, Eigenmann D, Baburin I, Hamburger M, Hering S: Identification and characterization of GABA(A) receptor modulatory diterpenes from Biota orientalis that decrease locomotor activity in mice. J Nat Prod. 2011 Aug 26;74(8):1764-72. doi: 10.1021/np200317p. Epub 2011 Jul 27. [PubMed:21793559 ]
Zaugg, J., et al. (2011). Zaugg, J., et al, J. Nat. Prod. 74, 1764 (2011). J. Nat. Prod..

Showing NP-Card for sandaracopimaric acid (NP0040647)

MOL for NP0040647 (sandaracopimaric acid)

3D MOL for NP0040647 (sandaracopimaric acid)

3D SDF for NP0040647 (sandaracopimaric acid)

3D-SDF for NP0040647 (sandaracopimaric acid)

PDB for NP0040647 (sandaracopimaric acid)

3D PDB for NP0040647 (sandaracopimaric acid)

SMILES for NP0040647 (sandaracopimaric acid)

INCHI for NP0040647 (sandaracopimaric acid)

Structure for NP0040647 (sandaracopimaric acid)

3D Structure for NP0040647 (sandaracopimaric acid)