NP-MRD: Showing NP-Card for 4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol (NP0246149)

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Record Information

Version

2.0

Created at

2022-09-07 07:30:15 UTC

Updated at

2022-09-07 07:30:15 UTC

NP-MRD ID

NP0246149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol

Description

Phyllostadimer A belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol is found in Phyllostachys edulis. Phyllostadimer A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191518112D          

 58 63  0  0  0  0            999 V2000
   -1.2790   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -5.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -4.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -5.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -4.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -4.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -5.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -3.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -5.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -5.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -8.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -9.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -8.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -6.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -6.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459   -7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -6.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   -3.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8023   -4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8023   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167   -5.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -5.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -6.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -6.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967   -1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127   -3.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 26 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
 39 47  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 58  2  0  0  0  0
 48 58  1  0  0  0  0
M  END


  Mrv1533004191518112D          

 58 63  0  0  0  0            999 V2000
   -1.2790   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -5.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -4.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -5.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -4.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -4.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -5.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -3.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -5.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -5.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -8.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -9.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -8.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -6.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -6.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459   -7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -6.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   -3.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8023   -4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8023   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167   -5.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -5.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -6.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -6.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967   -1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127   -3.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 26 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
 39 47  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 58  2  0  0  0  0
 48 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(O)C1COC(C(CO1)C1COC(COC1C1=CC(OC)=C(O)C(OC)=C1)C(O)C1=CC=C(O)C(OC)=C1)C1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)43)37(45)35-19-57-41(23-13-31(51-3)39(47)32(14-23)52-4)25(17-55-35)26-18-56-36(38(46)22-8-10-28(44)30(12-22)50-2)20-58-42(26)24-15-33(53-5)40(48)34(16-24)54-6/h7-16,25-26,35-38,41-48H,17-20H2,1-6H3

> <INCHI_KEY>
LXZQSRKEZKPRBC-UHFFFAOYSA-N

> <FORMULA>
C42H50O16

> <MOLECULAR_WEIGHT>
810.846

> <EXACT_MASS>
810.30988553

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
83.09738104166355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.253803315333333

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.387805566531375

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.905790784534673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.512611960929269

> <JCHEM_POLAR_SURFACE_AREA>
213.67999999999998

> <JCHEM_REFRACTIVITY>
207.49239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -2.387  -5.668   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.054  -6.438   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.054  -7.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.280  -8.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.280 -10.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.054 -11.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.387 -10.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.387  -8.748   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.721  -7.978   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.614 -11.058   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.614 -12.598   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.947 -10.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.832  -8.753   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.961  -7.705   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.484  -7.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.254  -9.268   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.691 -10.702   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.220 -11.156   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.790  -9.153   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.352  -7.720   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.824  -7.266   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.096  -8.133   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.211  -9.669   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.082 -10.716   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.560 -10.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.692 -11.759   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.360 -13.147   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.493 -14.419   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.161 -15.807   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.293 -17.079   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.957 -14.304   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.090 -15.577   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.289 -12.917   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.753 -12.802   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.886 -14.074   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.156 -11.644   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.430  -7.363   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.430  -5.823   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.764  -8.133   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.097  -7.363   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.431  -8.133   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.431  -9.673   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.765 -10.443   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.097 -10.443   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.097 -11.983   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.764 -12.753   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.764  -9.673   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.351  -6.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.683  -5.275   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.551  -4.002   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.883  -2.615   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.750  -1.342   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.086  -4.117   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.954  -2.845   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.755  -5.505   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.290  -5.620   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      11.158  -4.348   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.887  -6.777   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   48                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   12                                                       
CONECT   19   16   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   26                                                       
CONECT   37   22   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   39                                                       
CONECT   48   15   49   58                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55   48                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₀O₁₆

Average Mass

810.8460 Da

Monoisotopic Mass

810.30989 Da

IUPAC Name

4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol

Traditional Name

4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(O)C1COC(C(CO1)C1COC(COC1C1=CC(OC)=C(O)C(OC)=C1)C(O)C1=CC=C(O)C(OC)=C1)C1=CC(OC)=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)43)37(45)35-19-57-41(23-13-31(51-3)39(47)32(14-23)52-4)25(17-55-35)26-18-56-36(38(46)22-8-10-28(44)30(12-22)50-2)20-58-42(26)24-15-33(53-5)40(48)34(16-24)54-6/h7-16,25-26,35-38,41-48H,17-20H2,1-6H3

InChI Key

LXZQSRKEZKPRBC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phyllostachys edulis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Dioxepane
1,4-dioxepane
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Aromatic alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.98	ALOGPS
logP	3.25	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	213.68 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	207.49 m³·mol⁻¹	ChemAxon
Polarizability	83.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

72800169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol (NP0246149)

MOL for NP0246149 (4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol)

3D MOL for NP0246149 (4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol)

3D SDF for NP0246149 (4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol)

3D-SDF for NP0246149 (4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol)

PDB for NP0246149 (4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol)

3D PDB for NP0246149 (4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol)

SMILES for NP0246149 (4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol)

INCHI for NP0246149 (4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol)

Structure for NP0246149 (4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol)

3D Structure for NP0246149 (4-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl}-1,4-dioxepan-5-yl}-2,6-dimethoxyphenol)