NP-MRD: Showing NP-Card for Coprinol (NP0008858)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 06:21:15 UTC

Updated at

2021-07-15 17:01:37 UTC

NP-MRD ID

NP0008858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coprinol

Provided By

NPAtlas

Description

Onitin belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Thus, onitin is considered to be an isoprenoid. Coprinol is found in Coprinus. Coprinol was first documented in 2004 (PMID: 15507369). Based on a literature review a small amount of articles have been published on Onitin (PMID: 19919060) (PMID: 30001125) (PMID: 22792795).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106303D          

 39 40  0  0  0  0            999 V2000
    2.4284   -0.7547   -2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.4140   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.0600   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -0.0304   -3.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    0.2706   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    0.2301    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.1275    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.1763    2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.4536    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -0.8420    0.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0682    0.2330    0.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7220    1.3946    0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.6103    1.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8897    0.3839    0.2353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0056    1.3505    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.0272    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.6866   -1.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9526    0.1466   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -1.5181   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.2111   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    0.2149   -3.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.1785    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.4495    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -1.2065    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.7906    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.0692    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    0.4982   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.1687    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    1.4230    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    1.6407    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -0.0740    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.8553    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    2.2080    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    1.7349   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -1.0206   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -1.7057   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -1.4616    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.7896   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    0.1774   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  9  2  1  0  0  0  0
 17  5  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  4 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.4284   -0.7547   -2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.4140   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.0600   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -0.0304   -3.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    0.2706   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    0.2301    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.1275    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.1763    2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.4536    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -0.8420    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.2330    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    1.3946    0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.6103    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    0.3839    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    1.3505    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.0272    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.6866   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.1466   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -1.5181   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.2111   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    0.2149   -3.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.1785    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.4495    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -1.2065    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.7906    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.0692    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    0.4982   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.1687    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    1.4230    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    1.6407    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -0.0740    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.8553    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    2.2080    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    1.7349   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -1.0206   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -1.7057   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -1.4616    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.7896   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    0.1774   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  9  2  1  0
 17  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END


  Mrv1652306242106303D          

 39 40  0  0  0  0            999 V2000
    2.4284   -0.7547   -2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.4140   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.0600   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -0.0304   -3.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    0.2706   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    0.2301    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.1275    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.1763    2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.4536    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -0.8420    0.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0682    0.2330    0.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7220    1.3946    0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.6103    1.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8897    0.3839    0.2353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0056    1.3505    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.0272    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.6866   -1.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9526    0.1466   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -1.5181   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.2111   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    0.2149   -3.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.1785    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.4495    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -1.2065    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.7906    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.0692    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    0.4982   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.1687    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    1.4230    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    1.6407    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -0.0740    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.8553    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    2.2080    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    1.7349   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -1.0206   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -1.7057   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -1.4616    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.7896   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    0.1774   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  9  2  1  0  0  0  0
 17  5  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  4 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=C(C2=C1C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-9-11(5-6-16)10(2)14(17)13-8-15(3,4)7-12(9)13/h16-17H,5-8H2,1-4H3

> <INCHI_KEY>
GCMUHPCLXBXQDH-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.800156629116813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-4-ol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.812586468

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.937920462506774

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.035244776955215

> <JCHEM_PKA_STRONGEST_BASIC>
-2.403049706247959

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
71.59710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
onitin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.4284   -0.7547   -2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.4140   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.0600   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -0.0304   -3.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    0.2706   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    0.2301    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.1275    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.1763    2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.4536    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -0.8420    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.2330    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    1.3946    0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.6103    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    0.3839    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    1.3505    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.0272    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.6866   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.1466   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -1.5181   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.2111   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    0.2149   -3.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.1785    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.4495    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -1.2065    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.7906    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.0692    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    0.4982   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.1687    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    1.4230    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    1.6407    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -0.0740    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.8553    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    2.2080    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    1.7349   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -1.0206   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -1.7057   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -1.4616    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.7896   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    0.1774   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  9  2  1  0
 17  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.428  -0.755  -2.381  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.398  -0.414  -1.349  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.155  -0.060  -1.827  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.099  -0.030  -3.197  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.852   0.271  -0.918  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.565   0.230   0.424  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.690  -0.128   0.898  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.991  -0.176   2.335  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.684  -0.454   0.002  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.027  -0.842   0.491  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.068   0.233   0.303  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.722   1.395   0.981  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.770   0.610   1.238  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.890   0.384   0.235  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.006   1.351   0.510  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.381  -1.027   0.229  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.249   0.687  -1.089  0.00  0.00           C+0
HETATM   18  H   UNK     0       2.953   0.147  -2.756  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.129  -1.518  -2.003  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.947  -1.211  -3.281  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.974   0.215  -3.595  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.077   0.179   2.900  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.807   0.450   2.683  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.176  -1.206   2.707  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.324  -1.791   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.995  -1.069   1.576  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.216   0.498  -0.748  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.004  -0.169   0.778  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.072   1.423   1.903  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.720   1.641   1.603  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.922  -0.074   2.084  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.740   0.855   1.177  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.582   2.208   1.072  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.480   1.735  -0.429  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.384  -1.021  -0.290  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.705  -1.706  -0.336  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.542  -1.462   1.221  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.257   1.790  -1.212  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.747   0.177  -1.938  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   21                                                       
CONECT    5    3    6   17                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   22   23   24                                             
CONECT    9    7   10    2                                                  
CONECT   10    9   11   25   26                                             
CONECT   11   10   12   27   28                                             
CONECT   12   11   29                                                       
CONECT   13    6   14   30   31                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   32   33   34                                             
CONECT   16   14   35   36   37                                             
CONECT   17   14    5   38   39                                             
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    4                                                            
CONECT   22    8                                                            
CONECT   23    8                                                            
CONECT   24    8                                                            
CONECT   25   10                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   15                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

RDKit          3D

39 40  0  0  0  0  0  0  0  0999 V2000
    2.4284   -0.7547   -2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.4140   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.0600   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -0.0304   -3.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    0.2706   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    0.2301    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.1275    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.1763    2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.4536    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -0.8420    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.2330    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    1.3946    0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.6103    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    0.3839    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    1.3505    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.0272    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.6866   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.1466   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -1.5181   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.2111   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    0.2149   -3.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.1785    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.4495    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -1.2065    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.7906    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.0692    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    0.4982   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.1687    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    1.4230    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    1.6407    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -0.0740    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.8553    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    2.2080    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    1.7349   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -1.0206   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -1.7057   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -1.4616    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.7896   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    0.1774   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  9  2  1  0
 17  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₂

Average Mass

234.3390 Da

Monoisotopic Mass

234.16198 Da

IUPAC Name

6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-4-ol

Traditional Name

onitin

CAS Registry Number

Not Available

SMILES

CC1=C(CCO)C(C)=C(O)C2=C1CC(C)(C)C2

InChI Identifier

InChI=1S/C15H22O2/c1-9-11(5-6-16)10(2)14(17)13-8-15(3,4)7-12(9)13/h16-17H,5-8H2,1-4H3

InChI Key

GCMUHPCLXBXQDH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aconitum altaicum	KNApSAcK Database	22123792
Aconitum balfourii Stapf.	KNApSAcK Database	22123792
Aconitum carmichaeli Debx	KNApSAcK Database	22123792
Aconitum karacolicum	KNApSAcK Database	22123792
Aconitum karakolicum Rap.	KNApSAcK Database	22123792
Aconitum kusnezoffii Reichb.	KNApSAcK Database	22123792
Aconitum manshuricum	KNApSAcK Database	22123792
Aconitum nagarum var.heterotrichum	KNApSAcK Database	22123792
Aconitum napellus	KNApSAcK Database	22123792
Aconitum pseudostapfinum W.T.Wang	KNApSAcK Database	22123792
Aconitum soongoricum	KNApSAcK Database	22123792
Coprinus	NPAtlas	19919060

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Phenol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Illudalane sesquiterpenoids (LMPR0103610001 )

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	3.1	ALOGPS
logP	3.81	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.04	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.6 m³·mol⁻¹	ChemAxon
Polarizability	27.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013949

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00001611

Chemspider ID

24680015

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608175

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pettit GR, Meng Y, Pettit RK, Herald DL, Cichacz ZA, Doubek DL, Richert L: Antineoplastic agents. 556. Isolation and structure of Coprinastatin 1 from Coprinus cinereus. J Nat Prod. 2010 Mar 26;73(3):388-92. doi: 10.1021/np900371j. [PubMed:19919060 ]
Suresh M, Kumari A, Das D, Singh RB: Total Synthesis of Onitin. J Nat Prod. 2018 Sep 28;81(9):2111-2114. doi: 10.1021/acs.jnatprod.8b00335. Epub 2018 Jul 12. [PubMed:30001125 ]
Chen Y, Liu S, Wang F: [Sesquiterpenoids of Coniogramme maxima]. Zhongguo Zhong Yao Za Zhi. 2012 Apr;37(7):946-50. [PubMed:22792795 ]
Oh H, Kim DH, Cho JH, Kim YC: Hepatoprotective and free radical scavenging activities of phenolic petrosins and flavonoids isolated from Equisetum arvense. J Ethnopharmacol. 2004 Dec;95(2-3):421-4. doi: 10.1016/j.jep.2004.08.015. [PubMed:15507369 ]

Showing NP-Card for Coprinol (NP0008858)

MOL for NP0008858 (Coprinol)

3D MOL for NP0008858 (Coprinol)

3D SDF for NP0008858 (Coprinol)

3D-SDF for NP0008858 (Coprinol)

PDB for NP0008858 (Coprinol)

3D PDB for NP0008858 (Coprinol)

SMILES for NP0008858 (Coprinol)

INCHI for NP0008858 (Coprinol)

Structure for NP0008858 (Coprinol)

3D Structure for NP0008858 (Coprinol)