NP-MRD: Showing NP-Card for Prisconnatanone P (NP0332542)

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Record Information

Version

1.0

Created at

2024-02-22 00:22:46 UTC

Updated at

2024-05-04 00:29:59 UTC

NP-MRD ID

NP0332542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Prisconnatanone P

Description

Based on a literature review very few articles have been published on Aspetritone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104213D          

 42 44  0  0  0  0            999 V2000
    4.7323    2.6246   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    1.2289   -0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    0.5926   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.3464   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.6974   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.6947   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.4422   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.8353   -0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -0.7915   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.5115   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -1.9064    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.3343    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.5898    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -0.5604    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    0.7559    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    1.6170    0.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7884    0.7856    0.8202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9926    1.4650    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -0.4547   -0.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2167   -1.1180    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -0.1140   -1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.3549    0.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1719    1.4578    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    2.7143   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    3.1183    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    3.0566   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    2.9154   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    2.4349   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -3.4513   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973   -2.7610    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -2.1688    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -1.1082    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.9052   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    2.5084    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    0.4177    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    2.3332    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -0.6473   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -1.0108    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -2.1751   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -0.0495   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.6445    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378   -2.2512   -0.2959 H   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  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9  3  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  4 28  1  0  0  0  0
  8 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  1  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    4.7323    2.6246   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    1.2289   -0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    0.5926   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.3464   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.6974   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.6947   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.4422   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.8353   -0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -0.7915   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.5115   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -1.9064    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.3343    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.5898    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -0.5604    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    0.7559    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    1.6170    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    0.7856    0.8202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9926    1.4650    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -0.4547   -0.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2167   -1.1180    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -0.1140   -1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.3549    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    1.4578    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    2.7143   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    3.1183    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    3.0566   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    2.9154   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    2.4349   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -3.4513   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973   -2.7610    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -2.1688    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -1.1082    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.9052   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    2.5084    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    0.4177    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    2.3332    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -0.6473   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -1.0108    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -2.1751   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -0.0495   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.6445    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378   -2.2512   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  6
 19 22  1  0
 15 23  1  0
 23 24  2  0
  9  3  1  0
 22 14  1  0
 23  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  1
 18 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
M  END


  Mrv1652306242104213D          

 42 44  0  0  0  0            999 V2000
    4.7323    2.6246   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    1.2289   -0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    0.5926   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.3464   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.6974   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.6947   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.4422   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.8353   -0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -0.7915   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.5115   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -1.9064    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.3343    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.5898    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -0.5604    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    0.7559    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    1.6170    0.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7884    0.7856    0.8202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9926    1.4650    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -0.4547   -0.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2167   -1.1180    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -0.1140   -1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.3549    0.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1719    1.4578    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    2.7143   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    3.1183    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    3.0566   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    2.9154   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    2.4349   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -3.4513   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973   -2.7610    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -2.1688    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -1.1082    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.9052   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    2.5084    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    0.4177    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    2.3332    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -0.6473   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -1.0108    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -2.1751   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -0.0495   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.6445    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378   -2.2512   -0.2959 H   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  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9  3  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  4 28  1  0  0  0  0
  8 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  1  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C2=C1C(=O)C1=C(C2=O)C([H])([H])[C@@]([H])(O[H])[C@](O[H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O7/c1-17(22)6-9-7(5-11(17)18)13(19)8-4-10(23-2)16(24-3)15(21)12(8)14(9)20/h4,11,18,21-22H,5-6H2,1-3H3/t11-,17+/m1/s1

> <INCHI_KEY>
DUWJNAVRXVQDKB-DIFFPNOSSA-N

> <FORMULA>
C17H18O7

> <MOLECULAR_WEIGHT>
334.324

> <EXACT_MASS>
334.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.77326798597233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-2,3,8-trihydroxy-6,7-dimethoxy-2-methyl-1,2,3,4,9,10-hexahydroanthracene-9,10-dione

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.5608770379999992

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.63388416774513

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.795030073405997

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2533003896807386

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
84.8737

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7S)-1,6,7-trihydroxy-2,3-dimethoxy-7-methyl-6,8-dihydro-5H-anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    4.7323    2.6246   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    1.2289   -0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    0.5926   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.3464   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.6974   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.6947   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.4422   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.8353   -0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -0.7915   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.5115   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -1.9064    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.3343    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.5898    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -0.5604    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    0.7559    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    1.6170    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    0.7856    0.8202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9926    1.4650    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -0.4547   -0.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2167   -1.1180    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -0.1140   -1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.3549    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    1.4578    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    2.7143   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    3.1183    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    3.0566   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    2.9154   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    2.4349   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -3.4513   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973   -2.7610    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -2.1688    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -1.1082    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.9052   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    2.5084    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    0.4177    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    2.3332    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -0.6473   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -1.0108    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -2.1751   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -0.0495   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.6445    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378   -2.2512   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  6
 19 22  1  0
 15 23  1  0
 23 24  2  0
  9  3  1  0
 22 14  1  0
 23  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  1
 18 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.732   2.625  -0.513  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.656   1.229  -0.481  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.427   0.593  -0.340  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.271   1.346  -0.232  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.069   0.697  -0.094  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.057  -0.695  -0.069  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.211  -1.442  -0.177  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.096  -2.835  -0.141  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.399  -0.792  -0.313  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.571  -1.512  -0.424  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.366  -1.906   0.657  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.240  -1.334   0.079  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.260  -2.590   0.103  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.491  -0.560   0.197  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.456   0.756   0.171  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.663   1.617   0.283  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.788   0.786   0.820  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.993   1.465   0.868  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.883  -0.455  -0.071  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.217  -1.118   0.019  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.657  -0.114  -1.411  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.736  -1.355   0.342  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.172   1.458   0.023  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.093   2.714  -0.007  0.00  0.00           O+0
HETATM   25  H   UNK     0       4.309   3.118   0.376  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.195   3.057  -1.392  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.793   2.915  -0.580  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.310   2.435  -0.255  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.880  -3.451  -0.213  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.997  -2.761   0.303  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.799  -2.169   1.563  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.083  -1.108   0.949  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.928   1.905  -0.776  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.447   2.508   0.908  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.488   0.418   1.837  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.862   2.333   0.416  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.872  -0.647  -0.770  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.717  -1.011   0.987  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.104  -2.175  -0.304  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.506  -0.050  -1.914  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.914  -1.645   1.417  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.738  -2.251  -0.296  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   29                                                       
CONECT    9    7   10    3                                                  
CONECT   10    9   11                                                       
CONECT   11   10   30   31   32                                             
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   33   34                                             
CONECT   17   16   18   19   35                                             
CONECT   18   17   36                                                       
CONECT   19   17   20   21   22                                             
CONECT   20   19   37   38   39                                             
CONECT   21   19   40                                                       
CONECT   22   19   14   41   42                                             
CONECT   23   15   24    5                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33   16                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   20                                                            
CONECT   38   20                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

RDKit          3D

42 44  0  0  0  0  0  0  0  0999 V2000
    4.7323    2.6246   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    1.2289   -0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    0.5926   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.3464   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.6974   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.6947   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.4422   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.8353   -0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -0.7915   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.5115   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -1.9064    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.3343    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.5898    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -0.5604    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    0.7559    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    1.6170    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    0.7856    0.8202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9926    1.4650    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -0.4547   -0.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2167   -1.1180    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -0.1140   -1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.3549    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    1.4578    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    2.7143   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    3.1183    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    3.0566   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    2.9154   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    2.4349   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -3.4513   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973   -2.7610    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -2.1688    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -1.1082    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.9052   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    2.5084    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    0.4177    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    2.3332    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -0.6473   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -1.0108    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -2.1751   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -0.0495   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.6445    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378   -2.2512   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  6
 19 22  1  0
 15 23  1  0
 23 24  2  0
  9  3  1  0
 22 14  1  0
 23  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  1
 18 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈O₇

Average Mass

334.3240 Da

Monoisotopic Mass

334.10525 Da

IUPAC Name

(2S,3R)-2,3,8-trihydroxy-6,7-dimethoxy-2-methyl-1,2,3,4,9,10-hexahydroanthracene-9,10-dione

Traditional Name

(6R,7S)-1,6,7-trihydroxy-2,3-dimethoxy-7-methyl-6,8-dihydro-5H-anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C2=C1C(=O)C1=C(C2=O)C([H])([H])[C@@]([H])(O[H])[C@](O[H])(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C17H18O7/c1-17(22)6-9-7(5-11(17)18)13(19)8-4-10(23-2)16(24-3)15(21)12(8)14(9)20/h4,11,18,21-22H,5-6H2,1-3H3/t11-,17+/m1/s1

InChI Key

DUWJNAVRXVQDKB-DIFFPNOSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-05-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-05-02	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-02-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-02-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-02-22	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, C2D6OS, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-02-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-02-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.132470967 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.623834034 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800.23494142 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800.23494142 MHz, C2D6OS, 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, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
tetrandra		Not Available

Chemical Taxonomy

Classification

Not classified

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	1.69	ALOGPS
logP	0.56	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.87 m³·mol⁻¹	ChemAxon
Polarizability	33.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590545

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen X, Guan J, Zhang C, Li S, Zang Y, Chen J, Jin H, Lai F, Zhang D: Previously undescribed tetrahydroanthraquinones from Prismatomeris tetrandra (roxb.) K. Schum with antitumor cell proliferation activities. Phytochemistry. 2024 Apr;220:113995. doi: 10.1016/j.phytochem.2024.113995. Epub 2024 Feb 1. [PubMed:38307313 ]

Showing NP-Card for Prisconnatanone P (NP0332542)

MOL for NP0332542 (Prisconnatanone P)

3D MOL for NP0332542 (Prisconnatanone P)

3D SDF for NP0332542 (Prisconnatanone P)

3D-SDF for NP0332542 (Prisconnatanone P)

PDB for NP0332542 (Prisconnatanone P)

3D PDB for NP0332542 (Prisconnatanone P)

SMILES for NP0332542 (Prisconnatanone P)

INCHI for NP0332542 (Prisconnatanone P)

Structure for NP0332542 (Prisconnatanone P)

3D Structure for NP0332542 (Prisconnatanone P)