NP-MRD: Showing NP-Card for 6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+ (NP0037856)

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Record Information

Version

2.0

Created at

2021-06-20 20:41:04 UTC

Updated at

2021-06-30 00:10:19 UTC

NP-MRD ID

NP0037856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL574264 belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+ is found in Cystoseira baccata. 6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+ was first documented in 2008 (Mokrini, R., et al.). Based on a literature review very few articles have been published on CHEMBL574264.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122413D          

 75 77  0  0  0  0            999 V2000
    6.0277    1.0882   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -0.0660   -2.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727   -0.9700   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4453   -1.7535    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -2.9596    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    5.2214   -0.0660   -2.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
 23 25  1  0
 29 31  1  0
 18 19  1  1
 29 32  1  6
 23 18  1  0
 10  9  1  0
 23 24  1  6
  9  7  1  0
  7  5  2  0
 25 26  2  0
  5  4  1  0
 27 15  1  0
  4  3  2  0
 15 14  1  0
  3 33  1  0
 33  9  2  0
 27 25  1  0
  3  2  1  0
 14 12  1  0
  7  8  1  0
 15 17  1  0
  5  6  1  0
 12 11  2  0
  2  1  1  0
 17 18  1  0
 15 16  1  6
 27 65  1  6
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 20 56  1  0
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 31 73  1  0
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  4 37  1  0
 33 75  1  0
  8 41  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 16 50  1  0
M  END


  Mrv1652306202122413D          

 75 77  0  0  0  0            999 V2000
    6.0277    1.0882   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -0.0660   -2.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727   -0.9700   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -0.8802    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -1.8741    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -1.7535    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -2.9596    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -3.8718    1.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -3.0854   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -4.2274   -0.6127 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8221   -3.8859   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -3.8592   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -4.3124   -2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -3.3697   -0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2446   -2.1149   -1.1890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6686   -2.5254   -2.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -0.9582   -1.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0389    0.0493   -0.3252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7027   -0.6287    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.3185   -0.6602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2950    2.3401    0.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9995    1.7686    1.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4113    0.6598    0.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2056    1.3412   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -0.5026    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -0.5296    1.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -1.6145   -0.4551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4715   -2.6931    0.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3369   -3.5456   -0.7789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0675   -4.6263    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575   -2.7000   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -4.2025   -1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -2.0686   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    0.8169   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    1.6804   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.7098   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175   -0.0421    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -1.6178    3.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -2.6497    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -0.8960    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -4.4270    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -4.4647   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -5.1398   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -3.5726    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -3.4538   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -4.9624   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -4.8965   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -3.1903    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -4.2278   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -3.2766   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -0.4227   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -1.3626   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -1.1067    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.0820    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.3765    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    1.6880   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    1.1670   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    2.4855    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    3.3143   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    1.3798    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    2.5469    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    0.6986   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.6283   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    2.2536   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -1.1173   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -2.2014    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -3.3512    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -5.2873    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -4.1879    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -5.2667   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834   -2.1100   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   -3.3382   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -2.0243   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -4.8253   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -2.1264   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 18 20  1  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 29  1  0  0  0  0
 22 23  1  0  0  0  0
 29 30  1  0  0  0  0
 23 25  1  0  0  0  0
 29 31  1  0  0  0  0
 18 19  1  1  0  0  0
 29 32  1  6  0  0  0
 23 18  1  0  0  0  0
 10  9  1  0  0  0  0
 23 24  1  6  0  0  0
  9  7  1  0  0  0  0
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 25 26  2  0  0  0  0
  5  4  1  0  0  0  0
 27 15  1  0  0  0  0
  4  3  2  0  0  0  0
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 33  9  2  0  0  0  0
 27 25  1  0  0  0  0
  3  2  1  0  0  0  0
 14 12  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  1  0  0  0  0
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 12 11  2  0  0  0  0
  2  1  1  0  0  0  0
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 31 71  1  0  0  0  0
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 31 73  1  0  0  0  0
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  4 37  1  0  0  0  0
 33 75  1  0  0  0  0
  8 41  1  0  0  0  0
  6 38  1  0  0  0  0
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  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 16 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@]1(O[H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C(=O)[C@]1([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O5/c1-18(9-10-20-14-21(33-7)13-19(2)23(20)29)15-28(32)17-26(5)11-8-12-27(26,6)24(30)22(28)16-25(3,4)31/h9,13-14,22,29,31-32H,8,10-12,15-17H2,1-7H3/b18-9+/t22-,26+,27+,28-/m0/s1

> <INCHI_KEY>
WACUKVKVDBBXHA-VCJLGCGKSA-N

> <FORMULA>
C28H42O5

> <MOLECULAR_WEIGHT>
458.639

> <EXACT_MASS>
458.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.35045035573165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,5R,6S,7aR)-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[(2E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-octahydro-1H-inden-4-one

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
5.376554224333333

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.118595626605618

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.110231647732263

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6389648947008464

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
132.7662

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,5R,6S,7aR)-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[(2E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1H-inden-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
    6.0277    1.0882   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -0.0660   -2.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727   -0.9700   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -0.8802    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -1.8741    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -1.7535    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -2.9596    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -3.8718    1.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -3.0854   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -4.2274   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -3.8859   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -3.8592   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -4.3124   -2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -3.3697   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -2.1149   -1.1890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6686   -2.5254   -2.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -0.9582   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2950    2.3401    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    1.7686    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.6598    0.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2056    1.3412   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -0.5026    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -0.5296    1.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -1.6145   -0.4551 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3369   -3.5456   -0.7789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0675   -4.6263    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575   -2.7000   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -4.2025   -1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -2.0686   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    0.8169   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5175   -0.0421    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9426   -4.4270    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -4.4647   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -5.1398   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -3.5726    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -3.4538   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -4.9624   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -4.8965   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -3.1903    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -4.2278   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -3.2766   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -0.4227   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -1.3626   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -1.1067    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.0820    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.3765    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    1.6880   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    1.1670   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    2.4855    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    3.3143   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    1.3798    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    2.5469    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    0.6986   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.6283   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    2.2536   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -1.1173   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -2.2014    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -3.3512    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -5.2873    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -4.1879    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -5.2667   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834   -2.1100   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   -3.3382   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -2.0243   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -4.8253   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -2.1264   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 18 20  1  0
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 10  9  1  0
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 25 26  2  0
  5  4  1  0
 27 15  1  0
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 15 14  1  0
  3 33  1  0
 33  9  2  0
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 16 50  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       6.028   1.088  -1.840  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.221  -0.066  -2.038  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.173  -0.970  -1.012  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.861  -0.880   0.196  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.713  -1.874   1.177  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.445  -1.754   2.485  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.857  -2.960   0.933  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.719  -3.872   1.944  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.178  -3.085  -0.286  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.240  -4.227  -0.613  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.822  -3.886  -0.240  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.738  -3.859  -1.042  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.737  -4.312  -2.478  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.604  -3.370  -0.501  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.245  -2.115  -1.189  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.669  -2.525  -2.511  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.216  -0.958  -1.471  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.039   0.049  -0.325  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.703  -0.629   0.863  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.763   1.319  -0.660  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.295   2.340   0.402  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.000   1.769   1.024  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.411   0.660   0.049  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.206   1.341  -1.097  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.242  -0.503   0.573  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.656  -0.530   1.731  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.549  -1.615  -0.455  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.471  -2.693   0.179  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.337  -3.546  -0.779  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.067  -4.626   0.030  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.357  -2.700  -1.546  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.503  -4.202  -1.735  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.342  -2.069  -1.244  0.00  0.00           C+0
HETATM   34  H   UNK     0       7.081   0.817  -1.716  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.669   1.680  -0.991  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.947   1.710  -2.737  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.518  -0.042   0.405  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.733  -1.618   3.305  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.047  -2.650   2.669  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.127  -0.896   2.486  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.943  -4.427   1.777  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.347  -4.465  -1.676  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.546  -5.140  -0.089  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.699  -3.573   0.797  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.766  -3.454  -3.155  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.582  -4.962  -2.719  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.165  -4.896  -2.692  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.521  -3.190   0.576  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.280  -4.228  -0.595  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.290  -3.277  -2.384  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.534  -0.423  -2.376  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.761  -1.363  -1.760  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.622  -1.107   0.511  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.015   0.082   1.635  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.095  -1.377   1.373  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.527   1.688  -1.665  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.847   1.167  -0.622  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.056   2.486   1.176  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.113   3.314  -0.065  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.804   1.380   2.030  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.762   2.547   1.137  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.355   0.699  -1.968  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.203   1.628  -0.742  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.722   2.254  -1.462  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.174  -1.117  -1.205  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.168  -2.201   0.872  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.864  -3.351   0.812  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.351  -5.287   0.531  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.726  -4.188   0.787  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.671  -5.267  -0.624  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.983  -2.110  -0.869  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.014  -3.338  -2.150  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.869  -2.024  -2.255  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.066  -4.825  -2.234  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.806  -2.126  -2.190  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    4   33    2                                                  
CONECT    4    5    3   37                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   38   39   40                                             
CONECT    7    9    5    8                                                  
CONECT    8    7   41                                                       
CONECT    9   10    7   33                                                  
CONECT   10   11    9   42   43                                             
CONECT   11   10   12   44                                                  
CONECT   12   13   14   11                                                  
CONECT   13   12   45   46   47                                             
CONECT   14   15   12   48   49                                             
CONECT   15   27   14   17   16                                             
CONECT   16   15   50                                                       
CONECT   17   15   18   51   52                                             
CONECT   18   20   19   23   17                                             
CONECT   19   18   53   54   55                                             
CONECT   20   18   21   56   57                                             
CONECT   21   20   22   58   59                                             
CONECT   22   21   23   60   61                                             
CONECT   23   22   25   18   24                                             
CONECT   24   23   62   63   64                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   28   15   25   65                                             
CONECT   28   27   29   66   67                                             
CONECT   29   28   30   31   32                                             
CONECT   30   29   68   69   70                                             
CONECT   31   29   71   72   73                                             
CONECT   32   29   74                                                       
CONECT   33    3    9   75                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    4                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

RDKit          3D

75 77  0  0  0  0  0  0  0  0999 V2000
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    5.2214   -0.0660   -2.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8607   -0.8802    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -1.8741    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -1.7535    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -2.9596    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -3.8718    1.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -3.0854   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -4.2274   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -3.8859   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -3.8592   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -4.3124   -2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3575   -2.7000   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -4.2025   -1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -2.0686   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    0.8169   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    1.6804   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5175   -0.0421    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -1.6178    3.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -2.6497    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -0.8960    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -4.4270    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -4.4647   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -5.1398   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -3.5726    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -3.4538   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -4.9624   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -4.8965   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -3.1903    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -4.2278   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -3.2766   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -0.4227   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -1.3626   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -1.1067    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.0820    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.3765    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    1.6880   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    1.1670   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    2.4855    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    3.3143   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    1.3798    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    2.5469    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    0.6986   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.6283   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    2.2536   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -1.1173   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -2.2014    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -3.3512    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -5.2873    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -4.1879    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -5.2667   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834   -2.1100   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   -3.3382   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -2.0243   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -4.8253   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -2.1264   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 18 20  1  0
 12 13  1  0
 20 21  1  0
 27 28  1  0
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 22 23  1  0
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 23 25  1  0
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  9  7  1  0
  7  5  2  0
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  5  4  1  0
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  4  3  2  0
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  3 33  1  0
 33  9  2  0
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  3  2  1  0
 14 12  1  0
  7  8  1  0
 15 17  1  0
  5  6  1  0
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  2  1  1  0
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 17 52  1  0
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 10 42  1  0
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 31 72  1  0
 31 73  1  0
 32 74  1  0
  4 37  1  0
 33 75  1  0
  8 41  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 16 50  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₅

Average Mass

458.6390 Da

Monoisotopic Mass

458.30322 Da

IUPAC Name

(3aS,5R,6S,7aR)-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[(2E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-octahydro-1H-inden-4-one

Traditional Name

(3aS,5R,6S,7aR)-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[(2E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1H-inden-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@]1(O[H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C(=O)[C@]1([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H42O5/c1-18(9-10-20-14-21(33-7)13-19(2)23(20)29)15-28(32)17-26(5)11-8-12-27(26,6)24(30)22(28)16-25(3,4)31/h9,13-14,22,29,31-32H,8,10-12,15-17H2,1-7H3/b18-9+/t22-,26+,27+,28-/m0/s1

InChI Key

WACUKVKVDBBXHA-VCJLGCGKSA-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
Gongolaria baccata	JEOL database	Mokrini, R., et al, J. Nat. Prod. 71, 1806 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
4-alkoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
O-cresol
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Ketone
Ether
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.74	ALOGPS
logP	5.38	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	132.77 m³·mol⁻¹	ChemAxon
Polarizability	52.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

24635655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25156144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mokrini, R., et al. (2008). Mokrini, R., et al, J. Nat. Prod. 71, 1806 (2008). J. Nat. Prod..

Showing NP-Card for 6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+ (NP0037856)

MOL for NP0037856 (6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+)

3D MOL for NP0037856 (6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+)

3D SDF for NP0037856 (6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+)

3D-SDF for NP0037856 (6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+)

PDB for NP0037856 (6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+)

3D PDB for NP0037856 (6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+)

SMILES for NP0037856 (6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+)

INCHI for NP0037856 (6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+)

Structure for NP0037856 (6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+)

3D Structure for NP0037856 (6-hydroxy-6-[4-(2-hydroxy-5-methoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]+)