NP-MRD: Showing NP-Card for curcumol (NP0032783)

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Record Information

Version

2.0

Created at

2021-06-19 23:29:40 UTC

Updated at

2021-06-30 00:02:10 UTC

NP-MRD ID

NP0032783

Secondary Accession Numbers

None

Natural Product Identification

Common Name

curcumol

Provided By

JEOL Database JEOL Logo

Description

Curcumol belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. curcumol is found in Cocculus aromatica, Cunninghamella blakesleana, Cunninghamella blakesleana (AS 3.970), Cunninghamella blakesleeana, Curcuma wenyujin and Curcuma zedoaria . curcumol was first documented in 2021 (PMID: 33995034). Based on a literature review a small amount of articles have been published on Curcumol (PMID: 33732375) (PMID: 33721752) (PMID: 33549628) (PMID: 33274566).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101293D          

 41 43  0  0  0  0            999 V2000
    0.5432    2.7462   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    1.8670   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    2.1028   -1.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5237    0.8009   -0.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8657    1.0494   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -0.1183   -1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -0.5818   -1.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8129   -0.8756   -0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8075   -0.0071    0.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1968    0.7760    1.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2517    1.5993    2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.1690    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.7054   -2.9572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0302   -2.8067   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -0.9671   -4.3114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6412    0.4990   -4.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2607    0.5318   -2.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3922    3.6884   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    2.5523   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    2.8561   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    2.5266   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    1.3091   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -0.6565   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -1.9299   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.6984    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    1.4642    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    2.1146    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.9611    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    2.3671    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -0.9042    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -0.7126    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.3924    3.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -2.1596   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -3.3103   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.4170   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -3.5601   -3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.0168   -4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.4175   -5.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.8444   -4.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.1397   -4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.2277   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13  7  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  2  3  0  0  0
  7  8  1  1  0  0  0
 13 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7  6  1  0  0  0  0
  4  6  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
  2 17  1  0  0  0  0
 17 41  1  6  0  0  0
  2  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  9 25  1  1  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 13 33  1  1  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 10 26  1  6  0  0  0
  5 22  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.5432    2.7462   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    1.8670   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    2.1028   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.8009   -0.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8657    1.0494   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -0.1183   -1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -0.5818   -1.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8129   -0.8756   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -0.0071    0.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1968    0.7760    1.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2517    1.5993    2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.1690    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.7054   -2.9572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0302   -2.8067   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -0.9671   -4.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    0.4990   -4.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    0.5318   -2.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3922    3.6884   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    2.5523   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    2.8561   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    2.5266   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    1.3091   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -0.6565   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -1.9299   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.6984    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    1.4642    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    2.1146    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.9611    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    2.3671    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -0.9042    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -0.7126    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.3924    3.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -2.1596   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -3.3103   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.4170   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -3.5601   -3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.0168   -4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.4175   -5.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.8444   -4.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.1397   -4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.2277   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 13  7  1  0
  9  8  1  0
  2  1  2  3
  7  8  1  1
 13 14  1  0
  7 17  1  0
  7  6  1  0
  4  6  1  0
  3  4  1  0
  9 10  1  0
  2 17  1  0
 17 41  1  6
  2  3  1  0
  4  5  1  1
  4  9  1  0
 10 11  1  0
 10 12  1  0
  3 20  1  0
  3 21  1  0
  9 25  1  1
  8 23  1  0
  8 24  1  0
 16 39  1  0
 16 40  1  0
 15 37  1  0
 15 38  1  0
 13 33  1  1
  1 18  1  0
  1 19  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 10 26  1  6
  5 22  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END


  Mrv1652306202101293D          

 41 43  0  0  0  0            999 V2000
    0.5432    2.7462   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    1.8670   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    2.1028   -1.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5237    0.8009   -0.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8657    1.0494   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -0.1183   -1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -0.5818   -1.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8129   -0.8756   -0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8075   -0.0071    0.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1968    0.7760    1.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2517    1.5993    2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.1690    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.7054   -2.9572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0302   -2.8067   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -0.9671   -4.3114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6412    0.4990   -4.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2607    0.5318   -2.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3922    3.6884   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    2.5523   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    2.8561   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    2.5266   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    1.3091   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -0.6565   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -1.9299   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.6984    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    1.4642    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    2.1146    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.9611    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    2.3671    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -0.9042    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -0.7126    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.3924    3.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -2.1596   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -3.3103   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.4170   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -3.5601   -3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.0168   -4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.4175   -5.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.8444   -4.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.1397   -4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.2277   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13  7  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  2  3  0  0  0
  7  8  1  1  0  0  0
 13 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7  6  1  0  0  0  0
  4  6  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
  2 17  1  0  0  0  0
 17 41  1  6  0  0  0
  2  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  9 25  1  1  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 13 33  1  1  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 10 26  1  6  0  0  0
  5 22  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12O[C@]3(C([H])([H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=C([H])[H])C2([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1

> <INCHI_KEY>
QRMPRVXWPCLVNI-YYFQZIEXSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.5713747225219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.072763619

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751473591769766

> <JCHEM_PKA_STRONGEST_BASIC>
-4.219705450959904

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
67.9193

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,8R,9S)-9-isopropyl-2-methyl-6-methylidene-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.5432    2.7462   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    1.8670   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    2.1028   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.8009   -0.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8657    1.0494   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -0.1183   -1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -0.5818   -1.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8129   -0.8756   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -0.0071    0.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1968    0.7760    1.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2517    1.5993    2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.1690    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.7054   -2.9572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0302   -2.8067   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -0.9671   -4.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    0.4990   -4.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    0.5318   -2.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3922    3.6884   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    2.5523   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    2.8561   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    2.5266   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    1.3091   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -0.6565   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -1.9299   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.6984    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    1.4642    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    2.1146    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.9611    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    2.3671    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -0.9042    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -0.7126    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.3924    3.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -2.1596   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -3.3103   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.4170   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -3.5601   -3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.0168   -4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.4175   -5.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.8444   -4.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.1397   -4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.2277   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 13  7  1  0
  9  8  1  0
  2  1  2  3
  7  8  1  1
 13 14  1  0
  7 17  1  0
  7  6  1  0
  4  6  1  0
  3  4  1  0
  9 10  1  0
  2 17  1  0
 17 41  1  6
  2  3  1  0
  4  5  1  1
  4  9  1  0
 10 11  1  0
 10 12  1  0
  3 20  1  0
  3 21  1  0
  9 25  1  1
  8 23  1  0
  8 24  1  0
 16 39  1  0
 16 40  1  0
 15 37  1  0
 15 38  1  0
 13 33  1  1
  1 18  1  0
  1 19  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 10 26  1  6
  5 22  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  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       0.543   2.746  -1.687  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.458   1.867  -1.851  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.844   2.103  -1.286  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.524   0.801  -0.792  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.866   1.049  -0.424  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.523  -0.118  -1.897  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.156  -0.582  -1.937  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.813  -0.876  -0.480  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.808  -0.007   0.309  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.197   0.776   1.492  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.252   1.599   2.239  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.517  -0.169   2.492  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.981  -1.705  -2.957  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.030  -2.807  -2.893  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.998  -0.967  -4.311  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.641   0.499  -4.019  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.261   0.532  -2.536  0.00  0.00           C+0
HETATM   18  H   UNK     0       0.392   3.688  -1.168  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.539   2.552  -2.075  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.832   2.856  -0.491  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.458   2.527  -2.092  0.00  0.00           H+0
HETATM   22  H   UNK     0      -4.302   1.309  -1.252  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.237  -0.657  -0.259  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.983  -1.930  -0.234  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.550  -0.698   0.738  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.430   1.464   1.118  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.805   2.115   3.096  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.059   0.961   2.614  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.696   2.367   1.600  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.226  -0.904   2.887  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.315  -0.713   2.033  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.107   0.392   3.339  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.010  -2.160  -2.824  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.010  -3.310  -1.921  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.041  -2.417  -3.050  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.840  -3.560  -3.664  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.981  -1.017  -4.794  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.275  -1.418  -5.001  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.182   0.844  -4.653  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.506   1.140  -4.231  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.793   0.228  -2.446  0.00  0.00           H+0
CONECT    1    2   18   19                                                  
CONECT    2    1   17    3                                                  
CONECT    3    4    2   20   21                                             
CONECT    4    6    3    5    9                                             
CONECT    5    4   22                                                       
CONECT    6    7    4                                                       
CONECT    7   13    8   17    6                                             
CONECT    8    9    7   23   24                                             
CONECT    9    8   10    4   25                                             
CONECT   10    9   11   12   26                                             
CONECT   11   10   27   28   29                                             
CONECT   12   10   30   31   32                                             
CONECT   13   15    7   14   33                                             
CONECT   14   13   34   35   36                                             
CONECT   15   16   13   37   38                                             
CONECT   16   17   15   39   40                                             
CONECT   17   16    7    2   41                                             
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    5                                                            
CONECT   23    8                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

RDKit          3D

41 43  0  0  0  0  0  0  0  0999 V2000
    0.5432    2.7462   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    1.8670   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    2.1028   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.8009   -0.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8657    1.0494   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -0.1183   -1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -0.5818   -1.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8129   -0.8756   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -0.0071    0.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1968    0.7760    1.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2517    1.5993    2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.1690    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.7054   -2.9572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0302   -2.8067   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -0.9671   -4.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    0.4990   -4.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    0.5318   -2.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3922    3.6884   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    2.5523   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    2.8561   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    2.5266   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    1.3091   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -0.6565   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -1.9299   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.6984    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    1.4642    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    2.1146    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.9611    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    2.3671    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -0.9042    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -0.7126    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.3924    3.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -2.1596   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -3.3103   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.4170   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -3.5601   -3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.0168   -4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.4175   -5.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.8444   -4.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.1397   -4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.2277   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 13  7  1  0
  9  8  1  0
  2  1  2  3
  7  8  1  1
 13 14  1  0
  7 17  1  0
  7  6  1  0
  4  6  1  0
  3  4  1  0
  9 10  1  0
  2 17  1  0
 17 41  1  6
  2  3  1  0
  4  5  1  1
  4  9  1  0
 10 11  1  0
 10 12  1  0
  3 20  1  0
  3 21  1  0
  9 25  1  1
  8 23  1  0
  8 24  1  0
 16 39  1  0
 16 40  1  0
 15 37  1  0
 15 38  1  0
 13 33  1  1
  1 18  1  0
  1 19  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 10 26  1  6
  5 22  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O₂

Average Mass

236.3550 Da

Monoisotopic Mass

236.17763 Da

IUPAC Name

(1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol

Traditional Name

(1S,2S,5S,8R,9S)-9-isopropyl-2-methyl-6-methylidene-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]12O[C@]3(C([H])([H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=C([H])[H])C2([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1

InChI Key

QRMPRVXWPCLVNI-YYFQZIEXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cocculus aromatica	Plant	KNApSAcK
Cunninghamella blakesleana	JEOL database	Zhang, H., et al, Chem. Pharm. Bull. 55, 451 (2007)
Cunninghamella blakesleana (AS 3.970)	Fungi	KNApSAcK
Cunninghamella blakesleeana	LOTUS Database	35616633
Curcuma longa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Curcuma wenyujin	Plant	KNApSAcK
Curcuma zedoaria	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Guaianes

Alternative Parents

Substituents

Guaiane sesquiterpenoid
Oxane
Tetrahydrofuran
Cyclic alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.63	ALOGPS
logP	3.07	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.92 m³·mol⁻¹	ChemAxon
Polarizability	27.57 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10226466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14240392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuai L, Luo Y, Qu K, Ru Y, Luo Y, Ding X, Xing M, Liu L, Sun X, Li X, Li B: Transcriptomic Analysis of the Mechanisms for Alleviating Psoriatic Dermatitis Using Taodan Granules in an Imiquimod-Induced Psoriasis-like Mouse Model. Front Pharmacol. 2021 Apr 14;12:632414. doi: 10.3389/fphar.2021.632414. eCollection 2021. [PubMed:33995034 ]
Yu D, Liu H, Qin J, Huangfu M, Guan X, Li X, Zhou L, Dou T, Liu Y, Wang L, Fu M, Wang J, Chen X: Curcumol inhibits the viability and invasion of colorectal cancer cells via miR-30a-5p and Hippo signaling pathway. Oncol Lett. 2021 Apr;21(4):299. doi: 10.3892/ol.2021.12560. Epub 2021 Feb 17. [PubMed:33732375 ]
Chen Y, Zhu Z, Chen J, Zheng Y, Limsila B, Lu M, Gao T, Yang Q, Fu C, Liao W: Terpenoids from Curcumae Rhizoma: Their anticancer effects and clinical uses on combination and versus drug therapies. Biomed Pharmacother. 2021 Jun;138:111350. doi: 10.1016/j.biopha.2021.111350. Epub 2021 Mar 13. [PubMed:33721752 ]
Gao L, Yang X, Liang B, Jia Y, Tan S, Chen A, Cao P, Zhang Z, Zheng S, Sun L, Zhang F, Shao J: Autophagy-induced p62 accumulation is required for curcumol to regulate KLF5-mediated angiogenesis in liver sinusoidal endothelial cells. Toxicology. 2021 Mar 30;452:152707. doi: 10.1016/j.tox.2021.152707. Epub 2021 Feb 4. [PubMed:33549628 ]
Zhao M, Yang C, Chai S, Yuan Y, Zhang J, Cao P, Wang Y, Xiao X, Wu K, Yan H, Liu J, Sun S: Curcumol and FTY720 synergistically induce apoptosis and differentiation in chronic myelomonocytic leukemia via multiple signaling pathways. Phytother Res. 2021 Apr;35(4):2157-2170. doi: 10.1002/ptr.6968. Epub 2020 Dec 4. [PubMed:33274566 ]
Zhang, H., et al. (2007). Zhang, H., et al, Chem. Pharm. Bull. 55, 451 (2007) . Chem. Pharm. Bull..

Showing NP-Card for curcumol (NP0032783)

MOL for NP0032783 (curcumol)

3D MOL for NP0032783 (curcumol)

3D SDF for NP0032783 (curcumol)

3D-SDF for NP0032783 (curcumol)

PDB for NP0032783 (curcumol)

3D PDB for NP0032783 (curcumol)

SMILES for NP0032783 (curcumol)

INCHI for NP0032783 (curcumol)

Structure for NP0032783 (curcumol)

3D Structure for NP0032783 (curcumol)