NP-MRD: Showing NP-Card for phomosine G (NP0028865)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 20:38:12 UTC

Updated at

2021-06-29 23:55:54 UTC

NP-MRD ID

NP0028865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phomosine G

Provided By

JEOL Database JEOL Logo

Description

phomosine G is found in Adenocarpus foliolosus and Phomopsis sp. Adenocarpus foliolosus. phomosine G was first documented in 2005 (Dai, J., et al.). Based on a literature review very few articles have been published on methyl 6,12-dihydroxy-4,7,14-trimethyl-2,9-dioxatricyclo[9.4.0.0³,⁸]Pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122383D          

 42 44  0  0  0  0            999 V2000
   -6.9584    0.5131   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    0.5706   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190   -0.6200   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498   -1.6948   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -0.5088    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.5824   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    1.6837   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.6504    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.3990    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.5023    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -2.6376    2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -1.5573    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -2.6802    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.4837    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.4058    0.8414 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2243    1.8065    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.5103    2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    1.9121    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    3.8152    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    4.4349    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    5.8500    2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    3.7361    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    2.4273    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.7873   -0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817    0.1655   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296   -0.1352    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3595    1.5237   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    2.1474   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    1.2951   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    2.4590   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -3.2426    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.2881    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -2.2593    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358   -2.7216    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.0660    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.3201   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    2.4997    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    4.3616    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    6.0208    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    6.5425    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    6.0732    3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    4.2019    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 24  1  0  0  0  0
  5  6  2  0  0  0  0
 14 15  1  0  0  0  0
 24 23  1  0  0  0  0
 15 16  1  0  0  0  0
  5  3  1  0  0  0  0
  6  8  1  0  0  0  0
 16 23  2  0  0  0  0
 12 13  1  0  0  0  0
 23 22  1  0  0  0  0
 12  5  1  0  0  0  0
 22 20  2  0  0  0  0
 10 11  1  0  0  0  0
 20 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 17  2  0  0  0  0
 17 16  1  0  0  0  0
 10 12  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 20 21  1  0  0  0  0
  3  4  2  0  0  0  0
  9 14  1  0  0  0  0
  3  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 13 34  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 22 42  1  0  0  0  0
 19 38  1  0  0  0  0
 18 37  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -6.9584    0.5131   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    0.5706   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190   -0.6200   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498   -1.6948   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -0.5088    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.5824   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    1.6837   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.6504    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.3990    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.5023    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -2.6376    2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -1.5573    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -2.6802    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.4837    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.4058    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.8065    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.5103    2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    1.9121    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    3.8152    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    4.4349    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    5.8500    2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    3.7361    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    2.4273    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.7873   -0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817    0.1655   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296   -0.1352    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3595    1.5237   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    2.1474   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    1.2951   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    2.4590   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -3.2426    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.2881    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -2.2593    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358   -2.7216    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.0660    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.3201   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    2.4997    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    4.3616    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    6.0208    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    6.5425    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    6.0732    3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    4.2019    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 24  1  0
  5  6  2  0
 14 15  1  0
 24 23  1  0
 15 16  1  0
  5  3  1  0
  6  8  1  0
 16 23  2  0
 12 13  1  0
 23 22  1  0
 12  5  1  0
 22 20  2  0
 10 11  1  0
 20 19  1  0
  9 10  1  0
 19 17  2  0
 17 16  1  0
 10 12  2  0
 17 18  1  0
  8  9  2  0
 20 21  1  0
  3  4  2  0
  9 14  1  0
  3  2  1  0
  6  7  1  0
  2  1  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
 13 34  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 15 35  1  0
 15 36  1  0
 22 42  1  0
 19 38  1  0
 18 37  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END


  Mrv1652306192122383D          

 42 44  0  0  0  0            999 V2000
   -6.9584    0.5131   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    0.5706   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190   -0.6200   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498   -1.6948   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -0.5088    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.5824   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    1.6837   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.6504    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.3990    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.5023    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -2.6376    2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -1.5573    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -2.6802    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.4837    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.4058    0.8414 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2243    1.8065    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.5103    2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    1.9121    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    3.8152    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    4.4349    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    5.8500    2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    3.7361    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    2.4273    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.7873   -0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817    0.1655   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296   -0.1352    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3595    1.5237   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    2.1474   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    1.2951   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    2.4590   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -3.2426    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.2881    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -2.2593    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358   -2.7216    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.0660    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.3201   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    2.4997    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    4.3616    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    6.0208    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    6.5425    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    6.0732    3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    4.2019    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 24  1  0  0  0  0
  5  6  2  0  0  0  0
 14 15  1  0  0  0  0
 24 23  1  0  0  0  0
 15 16  1  0  0  0  0
  5  3  1  0  0  0  0
  6  8  1  0  0  0  0
 16 23  2  0  0  0  0
 12 13  1  0  0  0  0
 23 22  1  0  0  0  0
 12  5  1  0  0  0  0
 22 20  2  0  0  0  0
 10 11  1  0  0  0  0
 20 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 17  2  0  0  0  0
 17 16  1  0  0  0  0
 10 12  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 20 21  1  0  0  0  0
  3  4  2  0  0  0  0
  9 14  1  0  0  0  0
  3  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 13 34  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 22 42  1  0  0  0  0
 19 38  1  0  0  0  0
 18 37  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C2=C1C([H])([H])OC1=C(O2)C(=C(C(=O)OC([H])([H])[H])C(O[H])=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O6/c1-8-5-12(19)11-7-23-16-10(3)15(20)14(18(21)22-4)9(2)17(16)24-13(11)6-8/h5-6,19-20H,7H2,1-4H3

> <INCHI_KEY>
FUDMGOSDBJQZJV-UHFFFAOYSA-N

> <FORMULA>
C18H18O6

> <MOLECULAR_WEIGHT>
330.336

> <EXACT_MASS>
330.1103383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.51323454864717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6,12-dihydroxy-4,7,14-trimethyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
4.6536995233333345

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.415296280085023

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.794499926565738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.717424648396213

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
88.42730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6,12-dihydroxy-4,7,14-trimethyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -6.9584    0.5131   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    0.5706   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190   -0.6200   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498   -1.6948   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -0.5088    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.5824   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    1.6837   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.6504    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.3990    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.5023    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -2.6376    2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -1.5573    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -2.6802    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.4837    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.4058    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.8065    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.5103    2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    1.9121    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    3.8152    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    4.4349    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    5.8500    2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    3.7361    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    2.4273    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.7873   -0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817    0.1655   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296   -0.1352    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3595    1.5237   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    2.1474   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    1.2951   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    2.4590   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -3.2426    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.2881    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -2.2593    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358   -2.7216    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.0660    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.3201   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    2.4997    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    4.3616    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    6.0208    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    6.5425    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    6.0732    3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    4.2019    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 24  1  0
  5  6  2  0
 14 15  1  0
 24 23  1  0
 15 16  1  0
  5  3  1  0
  6  8  1  0
 16 23  2  0
 12 13  1  0
 23 22  1  0
 12  5  1  0
 22 20  2  0
 10 11  1  0
 20 19  1  0
  9 10  1  0
 19 17  2  0
 17 16  1  0
 10 12  2  0
 17 18  1  0
  8  9  2  0
 20 21  1  0
  3  4  2  0
  9 14  1  0
  3  2  1  0
  6  7  1  0
  2  1  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
 13 34  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 15 35  1  0
 15 36  1  0
 22 42  1  0
 19 38  1  0
 18 37  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.958   0.513  -0.232  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.547   0.571  -0.022  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.919  -0.620  -0.161  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.450  -1.695  -0.406  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.474  -0.509   0.158  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.678   0.582  -0.249  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.228   1.684  -1.123  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.335   0.650   0.199  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.769  -0.399   0.952  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.566  -1.502   1.325  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.966  -2.638   2.118  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.902  -1.557   0.901  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.621  -2.680   1.240  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.530  -0.484   1.390  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.500   0.406   0.841  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.224   1.807   1.282  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.006   2.510   2.195  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.116   1.912   2.718  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.672   3.815   2.567  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.536   4.435   2.028  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.196   5.850   2.391  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.243   3.736   1.099  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.095   2.427   0.755  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.656   1.787  -0.199  0.00  0.00           O+0
HETATM   25  H   UNK     0      -7.182   0.166  -1.246  0.00  0.00           H+0
HETATM   26  H   UNK     0      -7.430  -0.135   0.514  0.00  0.00           H+0
HETATM   27  H   UNK     0      -7.359   1.524  -0.116  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.448   2.147  -1.735  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.959   1.295  -1.840  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.693   2.459  -0.506  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.728  -3.243   2.619  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.387  -3.288   1.455  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.312  -2.259   2.911  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.436  -2.722   0.694  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.479   0.066   1.193  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.530   0.320  -0.253  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.505   2.500   3.388  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.292   4.362   3.272  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.884   6.021   2.329  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.703   6.543   1.712  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.501   6.073   3.419  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.113   4.202   0.643  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   12                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   28   29   30                                             
CONECT    8   24    6    9                                                  
CONECT    9   10    8   14                                                  
CONECT   10   11    9   12                                                  
CONECT   11   10   31   32   33                                             
CONECT   12   13    5   10                                                  
CONECT   13   12   34                                                       
CONECT   14   15    9                                                       
CONECT   15   14   16   35   36                                             
CONECT   16   15   23   17                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   37                                                       
CONECT   19   20   17   38                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   39   40   41                                             
CONECT   22   23   20   42                                                  
CONECT   23   24   16   22                                                  
CONECT   24    8   23                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   13                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

RDKit          3D

42 44  0  0  0  0  0  0  0  0999 V2000
   -6.9584    0.5131   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    0.5706   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190   -0.6200   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498   -1.6948   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -0.5088    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.5824   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    1.6837   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.6504    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.3990    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.5023    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -2.6376    2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -1.5573    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -2.6802    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.4837    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.4058    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.8065    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.5103    2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    1.9121    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    3.8152    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    4.4349    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    5.8500    2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    3.7361    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    2.4273    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.7873   -0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817    0.1655   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296   -0.1352    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3595    1.5237   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    2.1474   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    1.2951   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    2.4590   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -3.2426    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.2881    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -2.2593    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358   -2.7216    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.0660    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.3201   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    2.4997    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    4.3616    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    6.0208    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    6.5425    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    6.0732    3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    4.2019    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 24  1  0
  5  6  2  0
 14 15  1  0
 24 23  1  0
 15 16  1  0
  5  3  1  0
  6  8  1  0
 16 23  2  0
 12 13  1  0
 23 22  1  0
 12  5  1  0
 22 20  2  0
 10 11  1  0
 20 19  1  0
  9 10  1  0
 19 17  2  0
 17 16  1  0
 10 12  2  0
 17 18  1  0
  8  9  2  0
 20 21  1  0
  3  4  2  0
  9 14  1  0
  3  2  1  0
  6  7  1  0
  2  1  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
 13 34  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 15 35  1  0
 15 36  1  0
 22 42  1  0
 19 38  1  0
 18 37  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Methyl 6,12-dihydroxy-4,7,14-trimethyl-2,9-dioxatricyclo[9.4.0.0,]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid	Generator
1,8-Dihydroxy-3,6,9-trimethyl-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylate methyl ester	Generator

Chemical Formula

C₁₈H₁₈O₆

Average Mass

330.3360 Da

Monoisotopic Mass

330.11034 Da

IUPAC Name

methyl 6,12-dihydroxy-4,7,14-trimethyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate

Traditional Name

methyl 6,12-dihydroxy-4,7,14-trimethyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C2=C1C([H])([H])OC1=C(O2)C(=C(C(=O)OC([H])([H])[H])C(O[H])=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H18O6/c1-8-5-12(19)11-7-23-16-10(3)15(20)14(18(21)22-4)9(2)17(16)24-13(11)6-8/h5-6,19-20H,7H2,1-4H3

InChI Key

FUDMGOSDBJQZJV-UHFFFAOYSA-N

Experimental Spectra

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

Predicted Spectra

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
Adenocarpus foliolosus	LOTUS Database	35616633
Phomopsis sp. Adenocarpus foliolosus	JEOL database	Dai, J., et al, Eur. J. Org. Chem. 2005, 5100

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Salicylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Alkyl aryl ether
Dioxepine
Benzenoid
Vinylogous acid
Methyl ester
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.7	ALOGPS
logP	4.65	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.43 m³·mol⁻¹	ChemAxon
Polarizability	34.51 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9849062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11674333

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dai, J., et al. (2005). Dai, J., et al, Eur. J. Org. Chem. 2005, 5100. Eur. J. Org. Chem..

Showing NP-Card for phomosine G (NP0028865)

MOL for NP0028865 (phomosine G)

3D MOL for NP0028865 (phomosine G)

3D SDF for NP0028865 (phomosine G)

3D-SDF for NP0028865 (phomosine G)

PDB for NP0028865 (phomosine G)

3D PDB for NP0028865 (phomosine G)

SMILES for NP0028865 (phomosine G)

INCHI for NP0028865 (phomosine G)

Structure for NP0028865 (phomosine G)

3D Structure for NP0028865 (phomosine G)