NP-MRD: Showing NP-Card for pycnanthulignene C (NP0035109)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 18:38:48 UTC

Updated at

2021-06-30 00:05:54 UTC

NP-MRD ID

NP0035109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pycnanthulignene C

Provided By

JEOL Database JEOL Logo

Description

5-(4-Methoxyphenyl)-6,7-dimethyl-2H-naphtho[2,3-d][1,3]dioxole belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. pycnanthulignene C is found in Pycnanthus angolensis. It was first documented in 2010 (Nono, E. C. N., et al.). Based on a literature review very few articles have been published on 5-(4-methoxyphenyl)-6,7-dimethyl-2H-naphtho[2,3-d][1,3]dioxole.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120383D          

 41 44  0  0  0  0            999 V2000
    0.6058   -4.6668    4.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -4.9168    3.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -4.2160    2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -4.4856    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -3.8389    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -2.9077    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -2.2183   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -2.8367   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -4.2024   -2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -2.1984   -3.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -2.8198   -4.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.9366   -3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -0.2978   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    0.9657   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.5747   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    0.9783    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -0.2584    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -0.9363   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    1.7372    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    2.8830    0.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2688    2.7873   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -2.6414    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -3.2900    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -4.9446    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -3.6228    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -5.2947    5.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -5.2050    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -4.0630    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -4.3903   -3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -4.9795   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -4.3021   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.2519   -5.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -3.8349   -4.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.8445   -5.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.4449   -4.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.4636   -3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -0.6882    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447    3.7781    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    2.9892    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.9208    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -3.0473    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 13 14  1  0  0  0  0
  5  4  1  0  0  0  0
 14 15  2  0  0  0  0
  4  3  2  0  0  0  0
 13 18  2  0  0  0  0
  3 23  1  0  0  0  0
 13 12  1  0  0  0  0
 23 22  2  0  0  0  0
 22  6  1  0  0  0  0
 18  7  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  2  0  0  0  0
  3  2  1  0  0  0  0
 16 15  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 16 17  2  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
 15 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 16  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
 17 37  1  0  0  0  0
 14 36  1  0  0  0  0
 12 35  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  5 28  1  0  0  0  0
  4 27  1  0  0  0  0
 23 41  1  0  0  0  0
 22 40  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END

     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.6058   -4.6668    4.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -4.9168    3.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -4.2160    2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -4.4856    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -3.8389    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -2.9077    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -2.2183   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -2.8367   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -4.2024   -2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -2.1984   -3.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -2.8198   -4.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.9366   -3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -0.2978   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    0.9657   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.5747   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    0.9783    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -0.2584    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -0.9363   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    1.7372    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    2.8830    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    2.7873   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -2.6414    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -3.2900    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -4.9446    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -3.6228    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -5.2947    5.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -5.2050    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -4.0630    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -4.3903   -3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -4.9795   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -4.3021   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.2519   -5.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -3.8349   -4.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.8445   -5.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.4449   -4.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.4636   -3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -0.6882    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447    3.7781    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    2.9892    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.9208    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -3.0473    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0
 13 14  1  0
  5  4  1  0
 14 15  2  0
  4  3  2  0
 13 18  2  0
  3 23  1  0
 13 12  1  0
 23 22  2  0
 22  6  1  0
 18  7  1  0
 10 11  1  0
  7  8  2  0
  3  2  1  0
 16 15  1  0
  8 10  1  0
 10 12  2  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
 15 21  1  0
 21 20  1  0
 20 19  1  0
 19 16  1  0
  7  6  1  0
  2  1  1  0
 17 37  1  0
 14 36  1  0
 12 35  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
  5 28  1  0
  4 27  1  0
 23 41  1  0
 22 40  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 20 38  1  0
 20 39  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv1652306202120383D          

 41 44  0  0  0  0            999 V2000
    0.6058   -4.6668    4.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -4.9168    3.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -4.2160    2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -4.4856    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -3.8389    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -2.9077    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -2.2183   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -2.8367   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -4.2024   -2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -2.1984   -3.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -2.8198   -4.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.9366   -3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -0.2978   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    0.9657   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.5747   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    0.9783    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -0.2584    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -0.9363   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    1.7372    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    2.8830    0.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2688    2.7873   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -2.6414    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -3.2900    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -4.9446    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -3.6228    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -5.2947    5.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -5.2050    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -4.0630    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -4.3903   -3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -4.9795   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -4.3021   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.2519   -5.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -3.8349   -4.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.8445   -5.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.4449   -4.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.4636   -3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -0.6882    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447    3.7781    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    2.9892    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.9208    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -3.0473    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 13 14  1  0  0  0  0
  5  4  1  0  0  0  0
 14 15  2  0  0  0  0
  4  3  2  0  0  0  0
 13 18  2  0  0  0  0
  3 23  1  0  0  0  0
 13 12  1  0  0  0  0
 23 22  2  0  0  0  0
 22  6  1  0  0  0  0
 18  7  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  2  0  0  0  0
  3  2  1  0  0  0  0
 16 15  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 16 17  2  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
 15 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 16  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
 17 37  1  0  0  0  0
 14 36  1  0  0  0  0
 12 35  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  5 28  1  0  0  0  0
  4 27  1  0  0  0  0
 23 41  1  0  0  0  0
 22 40  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C1=C(C(=C([H])C2=C1C([H])=C1OC([H])([H])OC1=C2[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O3/c1-12-8-15-9-18-19(23-11-22-18)10-17(15)20(13(12)2)14-4-6-16(21-3)7-5-14/h4-10H,11H2,1-3H3

> <INCHI_KEY>
HKIGNPHXMNCBCA-UHFFFAOYSA-N

> <FORMULA>
C20H18O3

> <MOLECULAR_WEIGHT>
306.361

> <EXACT_MASS>
306.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.776457526610415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-methoxyphenyl)-6,7-dimethyl-2H-naphtho[2,3-d][1,3]dioxole

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.1023529153333325

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.482798082124647

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
89.95690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pycnanthulignene C

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.6058   -4.6668    4.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -4.9168    3.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -4.2160    2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -4.4856    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -3.8389    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -2.9077    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -2.2183   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -2.8367   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -4.2024   -2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -2.1984   -3.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -2.8198   -4.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.9366   -3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -0.2978   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    0.9657   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.5747   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    0.9783    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -0.2584    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -0.9363   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    1.7372    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    2.8830    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    2.7873   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -2.6414    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -3.2900    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -4.9446    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -3.6228    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -5.2947    5.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -5.2050    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -4.0630    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -4.3903   -3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -4.9795   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -4.3021   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.2519   -5.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -3.8349   -4.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.8445   -5.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.4449   -4.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.4636   -3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -0.6882    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447    3.7781    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    2.9892    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.9208    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -3.0473    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0
 13 14  1  0
  5  4  1  0
 14 15  2  0
  4  3  2  0
 13 18  2  0
  3 23  1  0
 13 12  1  0
 23 22  2  0
 22  6  1  0
 18  7  1  0
 10 11  1  0
  7  8  2  0
  3  2  1  0
 16 15  1  0
  8 10  1  0
 10 12  2  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
 15 21  1  0
 21 20  1  0
 20 19  1  0
 19 16  1  0
  7  6  1  0
  2  1  1  0
 17 37  1  0
 14 36  1  0
 12 35  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
  5 28  1  0
  4 27  1  0
 23 41  1  0
 22 40  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 20 38  1  0
 20 39  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.606  -4.667   4.390  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.604  -4.917   3.686  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.801  -4.216   2.528  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.009  -4.486   1.882  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.339  -3.839   0.688  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.462  -2.908   0.117  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.807  -2.218  -1.145  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.513  -2.837  -2.396  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.861  -4.202  -2.433  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.887  -2.198  -3.598  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.637  -2.820  -4.947  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.496  -0.937  -3.549  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.777  -0.298  -2.338  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.395   0.966  -2.350  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.676   1.575  -1.149  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.368   0.978   0.044  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.761  -0.258   0.097  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.441  -0.936  -1.108  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.726   1.737   1.113  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.300   2.883   0.451  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.269   2.787  -0.988  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.250  -2.641   0.773  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.079  -3.290   1.969  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.477  -4.945   3.788  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.665  -3.623   4.715  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.607  -5.295   5.286  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.702  -5.205   2.312  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.288  -4.063   0.204  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.348  -4.390  -3.380  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.618  -4.979  -2.289  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.089  -4.302  -1.664  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.122  -2.252  -5.749  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.046  -3.835  -4.984  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.564  -2.845  -5.159  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.764  -0.445  -4.484  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.656   1.464  -3.278  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.541  -0.688   1.070  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.745   3.778   0.755  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.342   2.989   0.773  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.447  -1.921   0.349  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.028  -3.047   2.434  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3    4   23    2                                                  
CONECT    4    5    3   27                                                  
CONECT    5    6    4   28                                                  
CONECT    6    5   22    7                                                  
CONECT    7   18    8    6                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   29   30   31                                             
CONECT   10   11    8   12                                                  
CONECT   11   10   32   33   34                                             
CONECT   12   13   10   35                                                  
CONECT   13   14   18   12                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18   37                                                  
CONECT   18   13    7   17                                                  
CONECT   19   20   16                                                       
CONECT   20   21   19   38   39                                             
CONECT   21   15   20                                                       
CONECT   22   23    6   40                                                  
CONECT   23    3   22   41                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   17                                                            
CONECT   38   20                                                            
CONECT   39   20                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

RDKit          3D

41 44  0  0  0  0  0  0  0  0999 V2000
    0.6058   -4.6668    4.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -4.9168    3.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -4.2160    2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -4.4856    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -3.8389    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -2.9077    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -2.2183   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -2.8367   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -4.2024   -2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -2.1984   -3.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -2.8198   -4.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.9366   -3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -0.2978   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    0.9657   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.5747   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    0.9783    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -0.2584    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -0.9363   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    1.7372    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    2.8830    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    2.7873   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -2.6414    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -3.2900    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -4.9446    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -3.6228    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -5.2947    5.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -5.2050    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -4.0630    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -4.3903   -3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -4.9795   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -4.3021   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.2519   -5.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -3.8349   -4.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.8445   -5.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.4449   -4.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.4636   -3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -0.6882    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447    3.7781    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    2.9892    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.9208    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -3.0473    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0
 13 14  1  0
  5  4  1  0
 14 15  2  0
  4  3  2  0
 13 18  2  0
  3 23  1  0
 13 12  1  0
 23 22  2  0
 22  6  1  0
 18  7  1  0
 10 11  1  0
  7  8  2  0
  3  2  1  0
 16 15  1  0
  8 10  1  0
 10 12  2  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
 15 21  1  0
 21 20  1  0
 20 19  1  0
 19 16  1  0
  7  6  1  0
  2  1  1  0
 17 37  1  0
 14 36  1  0
 12 35  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
  5 28  1  0
  4 27  1  0
 23 41  1  0
 22 40  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 20 38  1  0
 20 39  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
4'-Methoxy-4,5-methylenedioxy-2,7'-cycloligna-7,7'-diene	MeSH

Chemical Formula

C₂₀H₁₈O₃

Average Mass

306.3610 Da

Monoisotopic Mass

306.12559 Da

IUPAC Name

5-(4-methoxyphenyl)-6,7-dimethyl-2H-naphtho[2,3-d][1,3]dioxole

Traditional Name

pycnanthulignene C

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C1=C(C(=C([H])C2=C1C([H])=C1OC([H])([H])OC1=C2[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H18O3/c1-12-8-15-9-18-19(23-11-22-18)10-17(15)20(13(12)2)14-4-6-16(21-3)7-5-14/h4-10H,11H2,1-3H3

InChI Key

HKIGNPHXMNCBCA-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
Pycnanthus angolensis	JEOL database	Nono, E. C. N., et al, J. Nat. Prod. 73, 213 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Arylnaphthalene lignans

Sub Class

Not Available

Direct Parent

Arylnaphthalene lignans

Alternative Parents

Substituents

Arylnaphthalene lignan skeleton
Naphthalene
Benzodioxole
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	5.25	ALOGPS
logP	5.1	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.96 m³·mol⁻¹	ChemAxon
Polarizability	34.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24665202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46186377

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nono, E. C. N., et al. (2010). Nono, E. C. N., et al, J. Nat. Prod. 73, 213 (2010). J. Nat. Prod..

Showing NP-Card for pycnanthulignene C (NP0035109)

MOL for NP0035109 (pycnanthulignene C)

3D MOL for NP0035109 (pycnanthulignene C)

3D SDF for NP0035109 (pycnanthulignene C)

3D-SDF for NP0035109 (pycnanthulignene C)

PDB for NP0035109 (pycnanthulignene C)

3D PDB for NP0035109 (pycnanthulignene C)

SMILES for NP0035109 (pycnanthulignene C)

INCHI for NP0035109 (pycnanthulignene C)

Structure for NP0035109 (pycnanthulignene C)

3D Structure for NP0035109 (pycnanthulignene C)