NP-MRD: Showing NP-Card for R1128 A (NP0022889)

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Record Information

Version

2.0

Created at

2021-01-06 08:02:53 UTC

Updated at

2021-07-15 17:40:16 UTC

NP-MRD ID

NP0022889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

R1128 A

Provided By

NPAtlas

Description

R1128 A is found in Streptomyces. R1128 A was first documented in 1993 (PMID: 8360100). Based on a literature review very few articles have been published on 1,3,6-trihydroxy-8-propyl-9,10-dihydroanthracene-9,10-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105383D          

 36 38  0  0  0  0            999 V2000
   -4.0629   -1.8499    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.8905   -0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6006    0.0419    0.7185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6214    1.0481    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    2.3327   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    3.2993   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    4.5804   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    3.0006   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    1.7360   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.7525    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.5592    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -1.3945    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -0.8782    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -2.1267    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -3.1409    1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -2.4057    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -1.4205   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -1.7137   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.1750   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    0.1145   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    1.4258   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    2.3207   -0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -1.3693    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.8198   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -2.0368    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -1.3366   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.2894   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -0.3992    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.6540    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    2.5685    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    5.2620   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    3.7608   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.2127    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -3.3772    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -2.1001   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.5977   -0.7270 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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10  4  1  0  0  0  0
 20 13  1  0  0  0  0
 21  9  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
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  5 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END

     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.0629   -1.8499    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.8905   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    0.0419    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.0481    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    2.3327   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    3.2993   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    4.5804   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    3.0006   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    1.7360   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.7525    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.5592    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -1.3945    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -0.8782    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -2.1267    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -3.1409    1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -2.4057    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -1.4205   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -1.7137   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.1750   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    0.1145   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    1.4258   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    2.3207   -0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -1.3693    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.8198   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -2.0368    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -1.3366   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.2894   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -0.3992    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.6540    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    2.5685    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    5.2620   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    3.7608   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.2127    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -3.3772    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -2.1001   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.5977   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10  4  1  0
 20 13  1  0
 21  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
M  END


  Mrv1652306242105383D          

 36 38  0  0  0  0            999 V2000
   -4.0629   -1.8499    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.8905   -0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6006    0.0419    0.7185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6214    1.0481    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    2.3327   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    3.2993   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    4.5804   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    3.0006   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    1.7360   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.7525    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.5592    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -1.3945    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -0.8782    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -2.1267    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -3.1409    1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -2.4057    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -1.4205   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -1.7137   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.1750   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    0.1145   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    1.4258   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    2.3207   -0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -1.3693    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.8198   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -2.0368    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -1.3366   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.2894   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -0.3992    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.6540    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    2.5685    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    5.2620   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    3.7608   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.2127    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -3.3772    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -2.1001   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.5977   -0.7270 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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10  4  1  0  0  0  0
 20 13  1  0  0  0  0
 21  9  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
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  5 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C3=C(C([H])=C(O[H])C([H])=C3C([H])([H])C([H])([H])C([H])([H])[H])C(=O)C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5/c1-2-3-8-4-9(18)5-11-14(8)17(22)15-12(16(11)21)6-10(19)7-13(15)20/h4-7,18-20H,2-3H2,1H3

> <INCHI_KEY>
JLGHVXJQLZFPRR-UHFFFAOYSA-N

> <FORMULA>
C17H14O5

> <MOLECULAR_WEIGHT>
298.294

> <EXACT_MASS>
298.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.671311389393836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6-trihydroxy-8-propyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
4.060568829

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.670618840497013

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.066053848583027

> <JCHEM_PKA_STRONGEST_BASIC>
-5.357638895848727

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
81.33689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6-trihydroxy-8-propylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.0629   -1.8499    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.8905   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    0.0419    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.0481    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    2.3327   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    3.2993   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    4.5804   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    3.0006   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    1.7360   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.7525    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.5592    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -1.3945    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -0.8782    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -2.1267    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -3.1409    1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -2.4057    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -1.4205   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -1.7137   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.1750   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    0.1145   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    1.4258   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    2.3207   -0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -1.3693    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.8198   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -2.0368    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -1.3366   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.2894   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -0.3992    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.6540    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    2.5685    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    5.2620   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    3.7608   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.2127    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -3.3772    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -2.1001   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.5977   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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 21  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  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      -4.063  -1.850   0.310  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.098  -0.891  -0.348  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.601   0.042   0.719  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.621   1.048   0.253  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.021   2.333  -0.094  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.184   3.299  -0.574  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.677   4.580  -0.902  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.131   3.001  -0.728  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.590   1.736  -0.397  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.282   0.753   0.096  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.250  -0.559   0.444  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.573  -1.395   0.883  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.654  -0.878   0.294  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.130  -2.127   0.631  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.360  -3.141   1.117  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.493  -2.406   0.476  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.304  -1.421  -0.008  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.659  -1.714  -0.156  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.824  -0.175  -0.343  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.482   0.115  -0.195  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.989   1.426  -0.549  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.753   2.321  -0.993  0.00  0.00           O+0
HETATM   23  H   UNK     0      -5.059  -1.369   0.379  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.121  -2.820  -0.232  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.766  -2.037   1.372  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.370  -1.337  -1.011  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.766  -0.289  -1.061  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.411  -0.399   1.700  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.543   0.654   0.953  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.065   2.568   0.027  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.041   5.262  -1.248  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.830   3.761  -1.113  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.435  -3.213   1.309  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.874  -3.377   0.738  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.010  -2.100  -1.024  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.492   0.598  -0.727  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3   26   27                                             
CONECT    3    2    4   28   29                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   31                                                       
CONECT    8    6    9   32                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11    4                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   33                                                       
CONECT   16   14   17   34                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   35                                                       
CONECT   19   17   20   36                                                  
CONECT   20   19   21   13                                                  
CONECT   21   20   22    9                                                  
CONECT   22   21                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    5                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

RDKit          3D

36 38  0  0  0  0  0  0  0  0999 V2000
   -4.0629   -1.8499    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.8905   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    0.0419    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.0481    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    2.3327   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    3.2993   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    4.5804   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    3.0006   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    1.7360   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.7525    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.5592    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -1.3945    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -0.8782    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -2.1267    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -3.1409    1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -2.4057    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -1.4205   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -1.7137   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.1750   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    0.1145   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    1.4258   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    2.3207   -0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -1.3693    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.8198   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -2.0368    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -1.3366   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.2894   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -0.3992    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.6540    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    2.5685    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    5.2620   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    3.7608   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.2127    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -3.3772    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -2.1001   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.5977   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10  4  1  0
 20 13  1  0
 21  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,3,6-Trihydroxy-8-N-propylanthraquinone	MeSH

Chemical Formula

C₁₇H₁₄O₅

Average Mass

298.2940 Da

Monoisotopic Mass

298.08412 Da

IUPAC Name

1,3,6-trihydroxy-8-propyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

1,3,6-trihydroxy-8-propylanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

CCCC1=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=CC(O)=C1

InChI Identifier

InChI=1S/C17H14O5/c1-2-3-8-4-9(18)5-11-14(8)17(22)15-12(16(11)21)6-10(19)7-13(15)20/h4-7,18-20H,2-3H2,1H3

InChI Key

JLGHVXJQLZFPRR-UHFFFAOYSA-N

Experimental Spectra

Not Available

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
Streptomyces	NPAtlas	8360100

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

hydroxyanthraquinones (CHEBI:82001 )

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	3.28	ALOGPS
logP	4.06	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.34 m³·mol⁻¹	ChemAxon
Polarizability	30.67 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

NPAtlas ID

NPA020125

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

169711

KEGG Compound ID

C18840

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

195786

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hori Y, Takase S, Shigematsu N, Goto T, Okuhara M, Kohsaka M: R1128 substances, novel non-steroidal estrogen-receptor antagonists produced by a Streptomyces. II. Physico-chemical properties and structure determination. J Antibiot (Tokyo). 1993 Jul;46(7):1063-8. doi: 10.7164/antibiotics.46.1063. [PubMed:8360100 ]

Showing NP-Card for R1128 A (NP0022889)

MOL for NP0022889 (R1128 A)

3D MOL for NP0022889 (R1128 A)

3D SDF for NP0022889 (R1128 A)

3D-SDF for NP0022889 (R1128 A)

PDB for NP0022889 (R1128 A)

3D PDB for NP0022889 (R1128 A)

SMILES for NP0022889 (R1128 A)

INCHI for NP0022889 (R1128 A)

Structure for NP0022889 (R1128 A)

3D Structure for NP0022889 (R1128 A)