NP-MRD: Showing NP-Card for stilbostemin Y (NP0025265)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:26:04 UTC

Updated at

2021-06-29 23:50:06 UTC

NP-MRD ID

NP0025265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stilbostemin Y

Provided By

JEOL Database JEOL Logo

Description

stilbostemin Y is found in Stemona tuberosa. stilbostemin Y was first documented in 2008 (Li, L.-G., et al.). Based on a literature review very few articles have been published on 5-[2-(2,5-dimethoxyphenyl)ethyl]-4,6-dimethylbenzene-1,3-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119263D          

 44 45  0  0  0  0            999 V2000
   -3.2604   -1.2832   -2.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -1.4608   -1.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -1.2379   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -1.4354    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -1.2390    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -0.8416    2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -0.6145    3.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -0.8299    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.6454    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.1970    0.5368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9678    1.3211    0.6954 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3755    1.7977    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    1.8497    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    1.4272    2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    2.3531    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.5152    1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.7357   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    2.6513   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.0469   -2.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    2.1831   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    2.1554   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.8411   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2466   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037   -1.5041   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.9809   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -1.7444    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.4040    3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.6172    5.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.1450    4.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -1.8733    4.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -0.5091   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.7362    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    1.8428    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    1.6405    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    0.6622    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    2.2945    3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    0.9731    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    2.5075    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511    3.1096   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    3.3333   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    2.2162   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.2207   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    2.9999   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -0.6742   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  2  0  0  0  0
 18 17  2  0  0  0  0
  3  4  1  0  0  0  0
 17 15  1  0  0  0  0
  4  5  2  0  0  0  0
 15 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
 12 11  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 16  1  0  0  0  0
 11 10  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 10  9  1  0  0  0  0
  7  8  1  0  0  0  0
 20 18  1  0  0  0  0
  3  2  1  0  0  0  0
  9 22  1  0  0  0  0
  2  1  1  0  0  0  0
 13 12  1  0  0  0  0
 20 21  1  0  0  0  0
 17 39  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 22 44  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
 19 40  1  0  0  0  0
 16 38  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.2604   -1.2832   -2.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -1.4608   -1.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -1.2379   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -1.4354    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -1.2390    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -0.8416    2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -0.6145    3.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -0.8299    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.6454    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.1970    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    1.3211    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    1.7977    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    1.8497    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    1.4272    2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    2.3531    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.5152    1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.7357   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    2.6513   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.0469   -2.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    2.1831   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    2.1554   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.8411   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2466   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037   -1.5041   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.9809   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -1.7444    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.4040    3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.6172    5.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.1450    4.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -1.8733    4.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -0.5091   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.7362    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    1.8428    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    1.6405    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    0.6622    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    2.2945    3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    0.9731    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    2.5075    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511    3.1096   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    3.3333   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    2.2162   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.2207   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    2.9999   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -0.6742   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  2  0
 18 17  2  0
  3  4  1  0
 17 15  1  0
  4  5  2  0
 15 13  2  0
  5  6  1  0
  6  9  2  0
 12 11  1  0
 18 19  1  0
 12 20  2  0
 15 16  1  0
 11 10  1  0
 13 14  1  0
  6  7  1  0
 10  9  1  0
  7  8  1  0
 20 18  1  0
  3  2  1  0
  9 22  1  0
  2  1  1  0
 13 12  1  0
 20 21  1  0
 17 39  1  0
 11 33  1  0
 11 34  1  0
 10 31  1  0
 10 32  1  0
 22 44  1  0
  4 26  1  0
  5 27  1  0
 19 40  1  0
 16 38  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
M  END


  Mrv1652306192119263D          

 44 45  0  0  0  0            999 V2000
   -3.2604   -1.2832   -2.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -1.4608   -1.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -1.2379   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -1.4354    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -1.2390    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -0.8416    2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -0.6145    3.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -0.8299    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.6454    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.1970    0.5368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9678    1.3211    0.6954 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3755    1.7977    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    1.8497    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    1.4272    2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    2.3531    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.5152    1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.7357   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    2.6513   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.0469   -2.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    2.1831   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    2.1554   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.8411   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2466   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037   -1.5041   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.9809   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -1.7444    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.4040    3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.6172    5.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.1450    4.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -1.8733    4.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -0.5091   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.7362    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    1.8428    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    1.6405    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    0.6622    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    2.2945    3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    0.9731    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    2.5075    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511    3.1096   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    3.3333   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    2.2162   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.2207   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    2.9999   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -0.6742   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  2  0  0  0  0
 18 17  2  0  0  0  0
  3  4  1  0  0  0  0
 17 15  1  0  0  0  0
  4  5  2  0  0  0  0
 15 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
 12 11  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 16  1  0  0  0  0
 11 10  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 10  9  1  0  0  0  0
  7  8  1  0  0  0  0
 20 18  1  0  0  0  0
  3  2  1  0  0  0  0
  9 22  1  0  0  0  0
  2  1  1  0  0  0  0
 13 12  1  0  0  0  0
 20 21  1  0  0  0  0
 17 39  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 22 44  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
 19 40  1  0  0  0  0
 16 38  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(=C1C([H])([H])[H])C([H])([H])C([H])([H])C1=C(OC([H])([H])[H])C([H])=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-11-15(12(2)17(20)10-16(11)19)7-5-13-9-14(21-3)6-8-18(13)22-4/h6,8-10,19-20H,5,7H2,1-4H3

> <INCHI_KEY>
FWCJDHPGNJPWJE-UHFFFAOYSA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.37

> <EXACT_MASS>
302.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.83605934482571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(2,5-dimethoxyphenyl)ethyl]-4,6-dimethylbenzene-1,3-diol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.613978111999999

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.345715858852767

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046426939903661

> <JCHEM_PKA_STRONGEST_BASIC>
-4.509880622916317

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
87.3668

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(2,5-dimethoxyphenyl)ethyl]-4,6-dimethylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.2604   -1.2832   -2.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -1.4608   -1.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -1.2379   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -1.4354    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -1.2390    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -0.8416    2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -0.6145    3.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -0.8299    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.6454    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.1970    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    1.3211    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    1.7977    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    1.8497    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    1.4272    2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    2.3531    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.5152    1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.7357   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    2.6513   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.0469   -2.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    2.1831   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    2.1554   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.8411   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2466   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037   -1.5041   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.9809   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -1.7444    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.4040    3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.6172    5.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.1450    4.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -1.8733    4.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -0.5091   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.7362    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    1.8428    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    1.6405    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    0.6622    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    2.2945    3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    0.9731    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    2.5075    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511    3.1096   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    3.3333   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    2.2162   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.2207   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    2.9999   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -0.6742   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  2  0
 18 17  2  0
  3  4  1  0
 17 15  1  0
  4  5  2  0
 15 13  2  0
  5  6  1  0
  6  9  2  0
 12 11  1  0
 18 19  1  0
 12 20  2  0
 15 16  1  0
 11 10  1  0
 13 14  1  0
  6  7  1  0
 10  9  1  0
  7  8  1  0
 20 18  1  0
  3  2  1  0
  9 22  1  0
  2  1  1  0
 13 12  1  0
 20 21  1  0
 17 39  1  0
 11 33  1  0
 11 34  1  0
 10 31  1  0
 10 32  1  0
 22 44  1  0
  4 26  1  0
  5 27  1  0
 19 40  1  0
 16 38  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 21 41  1  0
 21 42  1  0
 21 43  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      -3.260  -1.283  -2.472  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.701  -1.461  -1.132  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.783  -1.238  -0.144  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.260  -1.435   1.151  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.430  -1.239   2.259  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.102  -0.842   2.084  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.215  -0.615   3.103  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.674  -0.830   4.430  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.609  -0.645   0.781  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.817  -0.197   0.537  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.968   1.321   0.695  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.376   1.798   0.364  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.378   1.850   1.373  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.092   1.427   2.793  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.646   2.353   1.034  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.654   2.515   1.945  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.956   2.736  -0.265  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.985   2.651  -1.254  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.288   3.047  -2.528  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.694   2.183  -0.970  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.660   2.155  -2.069  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.459  -0.841  -0.325  0.00  0.00           C+0
HETATM   23  H   UNK     0      -2.958  -0.247  -2.654  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.104  -1.504  -3.134  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.453  -1.981  -2.718  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.292  -1.744   1.301  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.856  -1.404   3.242  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.157  -0.617   5.109  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.491  -0.145   4.681  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.969  -1.873   4.583  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.127  -0.509  -0.469  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.493  -0.736   1.212  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.239   1.843   0.063  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.695   1.641   1.709  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.316   0.662   2.857  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.784   2.295   3.384  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.975   0.973   3.255  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.280   2.507   2.839  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.951   3.110  -0.480  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.216   3.333  -2.551  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.107   2.216  -3.066  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.092   1.221  -2.054  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.973   3.000  -1.954  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.058  -0.674  -1.319  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1                                                       
CONECT    3   22    4    2                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    9    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   28   29   30                                             
CONECT    9    6   10   22                                                  
CONECT   10   11    9   31   32                                             
CONECT   11   12   10   33   34                                             
CONECT   12   11   20   13                                                  
CONECT   13   15   14   12                                                  
CONECT   14   13   35   36   37                                             
CONECT   15   17   13   16                                                  
CONECT   16   15   38                                                       
CONECT   17   18   15   39                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   40                                                       
CONECT   20   12   18   21                                                  
CONECT   21   20   41   42   43                                             
CONECT   22    3    9   44                                                  
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

RDKit          3D

44 45  0  0  0  0  0  0  0  0999 V2000
   -3.2604   -1.2832   -2.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -1.4608   -1.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -1.2379   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -1.4354    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -1.2390    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -0.8416    2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -0.6145    3.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -0.8299    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.6454    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.1970    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    1.3211    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    1.7977    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    1.8497    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    1.4272    2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    2.3531    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.5152    1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.7357   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    2.6513   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.0469   -2.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    2.1831   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    2.1554   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.8411   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2466   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037   -1.5041   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.9809   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -1.7444    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.4040    3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.6172    5.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.1450    4.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -1.8733    4.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -0.5091   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.7362    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    1.8428    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    1.6405    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    0.6622    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    2.2945    3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    0.9731    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    2.5075    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511    3.1096   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    3.3333   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    2.2162   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.2207   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    2.9999   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -0.6742   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  2  0
 18 17  2  0
  3  4  1  0
 17 15  1  0
  4  5  2  0
 15 13  2  0
  5  6  1  0
  6  9  2  0
 12 11  1  0
 18 19  1  0
 12 20  2  0
 15 16  1  0
 11 10  1  0
 13 14  1  0
  6  7  1  0
 10  9  1  0
  7  8  1  0
 20 18  1  0
  3  2  1  0
  9 22  1  0
  2  1  1  0
 13 12  1  0
 20 21  1  0
 17 39  1  0
 11 33  1  0
 11 34  1  0
 10 31  1  0
 10 32  1  0
 22 44  1  0
  4 26  1  0
  5 27  1  0
 19 40  1  0
 16 38  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂O₄

Average Mass

302.3700 Da

Monoisotopic Mass

302.15181 Da

IUPAC Name

5-[2-(2,5-dimethoxyphenyl)ethyl]-4,6-dimethylbenzene-1,3-diol

Traditional Name

5-[2-(2,5-dimethoxyphenyl)ethyl]-4,6-dimethylbenzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C(=C1C([H])([H])[H])C([H])([H])C([H])([H])C1=C(OC([H])([H])[H])C([H])=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H22O4/c1-11-15(12(2)17(20)10-16(11)19)7-5-13-9-14(21-3)6-8-18(13)22-4/h6,8-10,19-20H,5,7H2,1-4H3

InChI Key

FWCJDHPGNJPWJE-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stemona tuberosa	JEOL database	Li, L.-G., et al, Phytochem. 69, 457 (2008)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Dimethoxybenzene
P-dimethoxybenzene
Xylenol
O-cresol
P-cresol
Phenol ether
Resorcinol
Phenoxy compound
Methoxybenzene
M-xylene
Xylene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.56	ALOGPS
logP	4.61	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.37 m³·mol⁻¹	ChemAxon
Polarizability	33.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056156

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24796848

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, L.-G., et al. (2008). Li, L.-G., et al, Phytochem. 69, 457 (2008). Phytochem..

Showing NP-Card for stilbostemin Y (NP0025265)

MOL for NP0025265 (stilbostemin Y)

3D MOL for NP0025265 (stilbostemin Y)

3D SDF for NP0025265 (stilbostemin Y)

3D-SDF for NP0025265 (stilbostemin Y)

PDB for NP0025265 (stilbostemin Y)

3D PDB for NP0025265 (stilbostemin Y)

SMILES for NP0025265 (stilbostemin Y)

INCHI for NP0025265 (stilbostemin Y)

Structure for NP0025265 (stilbostemin Y)

3D Structure for NP0025265 (stilbostemin Y)