NP-MRD: Showing NP-Card for (+)-alpha-ligustigrenol (NP0039598)

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Record Information

Version

2.0

Created at

2021-06-20 21:59:02 UTC

Updated at

2021-06-30 00:13:01 UTC

NP-MRD ID

NP0039598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-alpha-ligustigrenol

Provided By

JEOL Database JEOL Logo

Description

(+)-alpha-ligustigrenol is found in Ligusticum grayi. (+)-alpha-ligustigrenol was first documented in 2010 (Cool, L. G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123593D          

 42 43  0  0  0  0            999 V2000
   -3.0708    0.6864   -2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.9656   -2.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9178    1.0299   -3.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    2.4217   -1.5782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9258    2.5457   -0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3092    1.4985    0.8086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4281    0.1576    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -0.8484    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -1.9228   -0.4956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4850   -3.3297    0.0963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8149   -3.5225    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -1.6564   -1.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1564   -2.1944   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -2.4635   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.0655   -1.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7157    0.2597   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    1.4791   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.6523   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.2441   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    1.3146   -3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    0.0816   -4.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.7814   -4.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    3.1165   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.7960   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    2.4618   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    3.5485    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    1.7315    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.5217    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.8180    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -1.7150   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -3.5188    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -4.0917   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -2.8673    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -1.9504   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -3.2866   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -1.8160   -3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -3.5439   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -2.3043   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -2.2000    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.1610   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.3303   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -0.1296   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 12  1  0  0  0  0
 12  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
 15 16  1  1  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  6  0  0  0
  5  4  1  0  0  0  0
 12 13  1  6  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
  4  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
 12 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  9 30  1  6  0  0  0
  8 29  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 11 33  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.0708    0.6864   -2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.9656   -2.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9178    1.0299   -3.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    2.4217   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    2.5457   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    1.4985    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.1576    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -0.8484    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -1.9228   -0.4956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4850   -3.3297    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -3.5225    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -1.6564   -1.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1564   -2.1944   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -2.4635   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.0655   -1.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7157    0.2597   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    1.4791   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.6523   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.2441   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    1.3146   -3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    0.0816   -4.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.7814   -4.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    3.1165   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.7960   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    2.4618   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    3.5485    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    1.7315    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.5217    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.8180    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -1.7150   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -3.5188    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -4.0917   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -2.8673    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -1.9504   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -3.2866   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -1.8160   -3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -3.5439   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -2.3043   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -2.2000    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.1610   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.3303   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -0.1296   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 12  1  0
 12  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
 15 16  1  1
  7 15  1  0
  9 10  1  0
  2  1  1  6
  5  4  1  0
 12 13  1  6
  5  6  1  0
 10 11  1  0
  4  2  1  0
  2  3  1  0
  2 15  1  0
 12 14  1  0
  5 25  1  0
  5 26  1  0
  4 23  1  0
  4 24  1  0
  6 27  1  0
  6 28  1  0
  9 30  1  6
  8 29  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 10 31  1  0
 10 32  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 11 33  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
M  END


  Mrv1652306202123593D          

 42 43  0  0  0  0            999 V2000
   -3.0708    0.6864   -2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.9656   -2.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9178    1.0299   -3.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    2.4217   -1.5782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9258    2.5457   -0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3092    1.4985    0.8086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4281    0.1576    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -0.8484    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -1.9228   -0.4956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4850   -3.3297    0.0963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8149   -3.5225    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -1.6564   -1.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1564   -2.1944   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -2.4635   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.0655   -1.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7157    0.2597   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    1.4791   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.6523   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.2441   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    1.3146   -3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    0.0816   -4.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.7814   -4.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    3.1165   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.7960   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    2.4618   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    3.5485    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    1.7315    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.5217    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.8180    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -1.7150   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -3.5188    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -4.0917   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -2.8673    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -1.9504   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -3.2866   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -1.8160   -3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -3.5439   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -2.3043   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -2.2000    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.1610   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.3303   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -0.1296   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 12  1  0  0  0  0
 12  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
 15 16  1  1  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  6  0  0  0
  5  4  1  0  0  0  0
 12 13  1  6  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
  4  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
 12 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  9 30  1  6  0  0  0
  8 29  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 11 33  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13(2)8-6-7-11-9-12(10-16)14(3,4)15(11,13)5/h9,12,16H,6-8,10H2,1-5H3/t12-,15-/m1/s1

> <INCHI_KEY>
HPLQGFVYWQGCAW-IUODEOHRSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
26.934721809641605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,7aR)-1,1,7,7,7a-pentamethyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl]methanol

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
3.2191872259999994

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.14114324428133

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4248639449513458

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.2748

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,7aR)-1,1,7,7,7a-pentamethyl-2,4,5,6-tetrahydroinden-2-yl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.0708    0.6864   -2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.9656   -2.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9178    1.0299   -3.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    2.4217   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    2.5457   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    1.4985    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.1576    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -0.8484    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -1.9228   -0.4956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4850   -3.3297    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -3.5225    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -1.6564   -1.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1564   -2.1944   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -2.4635   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.0655   -1.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7157    0.2597   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    1.4791   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.6523   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.2441   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    1.3146   -3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    0.0816   -4.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.7814   -4.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    3.1165   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.7960   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    2.4618   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    3.5485    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    1.7315    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.5217    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.8180    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -1.7150   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -3.5188    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -4.0917   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -2.8673    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -1.9504   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -3.2866   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -1.8160   -3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -3.5439   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -2.3043   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -2.2000    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.1610   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.3303   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -0.1296   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 12  1  0
 12  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
 15 16  1  1
  7 15  1  0
  9 10  1  0
  2  1  1  6
  5  4  1  0
 12 13  1  6
  5  6  1  0
 10 11  1  0
  4  2  1  0
  2  3  1  0
  2 15  1  0
 12 14  1  0
  5 25  1  0
  5 26  1  0
  4 23  1  0
  4 24  1  0
  6 27  1  0
  6 28  1  0
  9 30  1  6
  8 29  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 10 31  1  0
 10 32  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 11 33  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.071   0.686  -2.386  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.560   0.966  -2.180  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.918   1.030  -3.586  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.461   2.422  -1.578  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.926   2.546  -0.118  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.309   1.498   0.809  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.428   0.158   0.166  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.223  -0.848   0.558  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.322  -1.923  -0.496  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.485  -3.330   0.096  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.815  -3.523   0.578  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.027  -1.656  -1.333  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.156  -2.194  -2.764  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.161  -2.463  -0.707  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.805  -0.066  -1.208  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.716   0.260  -1.169  0.00  0.00           C+0
HETATM   17  H   UNK     0      -3.531   1.479  -2.990  0.00  0.00           H+0
HETATM   18  H   UNK     0      -3.628   0.652  -1.446  0.00  0.00           H+0
HETATM   19  H   UNK     0      -3.259  -0.244  -2.922  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.138   1.315  -3.546  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.992   0.082  -4.121  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.420   1.781  -4.208  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.055   3.116  -2.188  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.433   2.796  -1.649  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.019   2.462  -0.082  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.686   3.549   0.255  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.257   1.732   1.004  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.821   1.522   1.778  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.839  -0.818   1.446  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.219  -1.715  -1.092  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.798  -3.519   0.928  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.320  -4.092  -0.671  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.967  -2.867   1.280  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.268  -1.950  -3.356  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.253  -3.287  -2.766  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.033  -1.816  -3.288  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.019  -3.544  -0.746  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.093  -2.304  -1.260  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.334  -2.200   0.342  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.209  -0.161  -0.286  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.929   1.330  -1.125  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.221  -0.130  -2.060  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    4    3   15                                             
CONECT    3    2   20   21   22                                             
CONECT    4    5    2   23   24                                             
CONECT    5    4    6   25   26                                             
CONECT    6    7    5   27   28                                             
CONECT    7    8    6   15                                                  
CONECT    8    9    7   29                                                  
CONECT    9   12    8   10   30                                             
CONECT   10    9   11   31   32                                             
CONECT   11   10   33                                                       
CONECT   12   15    9   13   14                                             
CONECT   13   12   34   35   36                                             
CONECT   14   12   37   38   39                                             
CONECT   15   12   16    7    2                                             
CONECT   16   15   40   41   42                                             
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

RDKit          3D

42 43  0  0  0  0  0  0  0  0999 V2000
   -3.0708    0.6864   -2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.9656   -2.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9178    1.0299   -3.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    2.4217   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    2.5457   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    1.4985    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.1576    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -0.8484    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -1.9228   -0.4956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4850   -3.3297    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -3.5225    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -1.6564   -1.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1564   -2.1944   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -2.4635   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.0655   -1.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7157    0.2597   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    1.4791   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.6523   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.2441   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    1.3146   -3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    0.0816   -4.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.7814   -4.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    3.1165   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.7960   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    2.4618   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    3.5485    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    1.7315    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.5217    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.8180    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -1.7150   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -3.5188    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -4.0917   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -2.8673    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -1.9504   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -3.2866   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -1.8160   -3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -3.5439   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -2.3043   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -2.2000    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.1610   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.3303   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -0.1296   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 12  1  0
 12  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
 15 16  1  1
  7 15  1  0
  9 10  1  0
  2  1  1  6
  5  4  1  0
 12 13  1  6
  5  6  1  0
 10 11  1  0
  4  2  1  0
  2  3  1  0
  2 15  1  0
 12 14  1  0
  5 25  1  0
  5 26  1  0
  4 23  1  0
  4 24  1  0
  6 27  1  0
  6 28  1  0
  9 30  1  6
  8 29  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 10 31  1  0
 10 32  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 11 33  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O

Average Mass

222.3720 Da

Monoisotopic Mass

222.19837 Da

IUPAC Name

[(2S,7aR)-1,1,7,7,7a-pentamethyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl]methanol

Traditional Name

[(2S,7aR)-1,1,7,7,7a-pentamethyl-2,4,5,6-tetrahydroinden-2-yl]methanol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H26O/c1-13(2)8-6-7-11-9-12(10-16)14(3,4)15(11,13)5/h9,12,16H,6-8,10H2,1-5H3/t12-,15-/m1/s1

InChI Key

HPLQGFVYWQGCAW-IUODEOHRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Ligusticum grayi	JEOL database	Cool, L. G., et al, Phytochem. 71, 1545 (2010)

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	4.85	ALOGPS
logP	3.22	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	18.14	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.27 m³·mol⁻¹	ChemAxon
Polarizability	26.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Cool, L. G., et al. (2010). Cool, L. G., et al, Phytochem. 71, 1545 (2010). Phytochem..

Showing NP-Card for (+)-alpha-ligustigrenol (NP0039598)

MOL for NP0039598 ((+)-alpha-ligustigrenol)

3D MOL for NP0039598 ((+)-alpha-ligustigrenol)

3D SDF for NP0039598 ((+)-alpha-ligustigrenol)

3D-SDF for NP0039598 ((+)-alpha-ligustigrenol)

PDB for NP0039598 ((+)-alpha-ligustigrenol)

3D PDB for NP0039598 ((+)-alpha-ligustigrenol)

SMILES for NP0039598 ((+)-alpha-ligustigrenol)

INCHI for NP0039598 ((+)-alpha-ligustigrenol)

Structure for NP0039598 ((+)-alpha-ligustigrenol)

3D Structure for NP0039598 ((+)-alpha-ligustigrenol)