NP-MRD: Showing NP-Card for Quanolirone II (NP0023871)

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Record Information

Version

2.0

Created at

2021-01-06 08:54:08 UTC

Updated at

2021-07-15 17:42:55 UTC

NP-MRD ID

NP0023871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quanolirone II

Provided By

NPAtlas

Description

Quanolirone II is found in Streptomyces and Streptomyces sp. WC76535. Based on a literature review very few articles have been published on 1,6,10-trihydroxy-2-{5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-8-methyl-5,12-dihydrotetracene-5,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121053D          

 73 78  0  0  0  0            999 V2000
   10.4049    2.5643    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275    2.4838    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    3.5411    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    3.5218    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    4.5922    0.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.2670    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.1832    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.9541   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -0.1315   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413   -0.0576   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -1.0579   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3041   -1.3997   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
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 31 24  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  5 46  1  0
  7 47  1  0
 11 48  1  0
 13 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  6
 21 53  1  0
 21 54  1  0
 22 55  1  1
 24 56  1  1
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  1
 28 62  1  0
 29 63  1  6
 30 64  1  0
 30 65  1  0
 30 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  6
 35 70  1  0
 35 71  1  0
 35 72  1  0
 38 73  1  0
M  END


  Mrv1652306242121053D          

 73 78  0  0  0  0            999 V2000
   10.4049    2.5643    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275    2.4838    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    3.5411    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    3.5218    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    4.5922    0.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.2670    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.1832    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.9541   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -0.1315   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413   -0.0576   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -1.0579   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    1.2068   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3322    1.2657   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -1.3997   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358   -2.4543   -1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -1.5341   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -2.7587   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -2.8055   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -1.7031   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.7918   -0.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1444   -2.0375    0.7731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6229   -2.0569    0.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1132   -0.7546    0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927   -0.4332    1.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9664    0.9650    1.5103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8711    1.9623    0.8320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2308    1.4404    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6048    1.5199   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3603   -0.0147    1.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4995   -0.0442    2.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3230   -0.7674    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -2.6682   -1.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0428   -2.7684   -1.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.6897   -2.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3467   -2.5406   -3.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.9565   -1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.5048   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    0.6030    0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -0.4276   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    0.8990   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    1.8590    0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9185    1.6396    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    2.8334   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200    3.3710    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    4.4758    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    4.6984    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    3.0011    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024   -1.9655   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.4188   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -3.6219   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.8007   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -2.8722   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -2.8502    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -1.0294    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -2.6189    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357   -1.2091    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    1.3434    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245    1.0955    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    2.1671   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577    2.9563    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9739    1.9834    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3511    2.1515   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2907   -0.3828    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5209   -0.4517    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7779   -0.7205    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910    0.9868    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -3.6880   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500   -3.4267   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -1.0434   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -2.6108   -3.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -3.6014   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -2.0568   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.7933    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  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
 18 19  2  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 13  2  1  0  0  0  0
 39 16  1  0  0  0  0
 12  6  1  0  0  0  0
 36 20  1  0  0  0  0
 40  8  1  0  0  0  0
 31 24  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  0  0  0  0
  5 46  1  0  0  0  0
  7 47  1  0  0  0  0
 11 48  1  0  0  0  0
 13 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 52  1  6  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  1  0  0  0
 24 56  1  1  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  1  0  0  0
 28 62  1  0  0  0  0
 29 63  1  6  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 32 67  1  1  0  0  0
 33 68  1  0  0  0  0
 34 69  1  6  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C3C(=O)C4=C(O[H])C(=C([H])C([H])=C4C(=O)C3=C(O[H])C2=C([H])C(=C1[H])C([H])([H])[H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C2([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H32O10/c1-12-8-18-17(21(33)9-12)10-19-26(30(18)37)29(36)16-5-4-15(28(35)25(16)31(19)38)22-11-23(27(34)14(3)39-22)41-24-7-6-20(32)13(2)40-24/h4-5,8-10,13-14,20,22-24,27,32-35,37H,6-7,11H2,1-3H3/t13-,14-,20+,22+,23+,24-,27-/m0/s1

> <INCHI_KEY>
QNOJERQXICDFKV-UHFFFAOYSA-N

> <FORMULA>
C31H32O10

> <MOLECULAR_WEIGHT>
564.587

> <EXACT_MASS>
564.19954723

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
60.56252569706045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,10-trihydroxy-2-[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyl-5,12-dihydrotetracene-5,12-dione

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
4.676157147333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.058954861044393

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.458886643559024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150846782219779

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
147.62760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,10-trihydroxy-2-[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
   10.4049    2.5643    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275    2.4838    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    3.5411    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    3.5218    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    4.5922    0.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.2670    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.1832    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.9541   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -0.1315   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413   -0.0576   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -1.0579   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    1.2068   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3322    1.2657   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -1.3997   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358   -2.4543   -1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -1.5341   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -2.7587   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -2.8055   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -1.7031   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.7918   -0.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1444   -2.0375    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -2.0569    0.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1132   -0.7546    0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927   -0.4332    1.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9664    0.9650    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711    1.9623    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6048    1.5199   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3603   -0.0147    1.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4995   -0.0442    2.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3230   -0.7674    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -2.6682   -1.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0428   -2.7684   -1.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.6897   -2.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3467   -2.5406   -3.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.9565   -1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.5048   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    0.6030    0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -0.4276   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    0.8990   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    1.8590    0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9185    1.6396    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    2.8334   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200    3.3710    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    4.4758    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    4.6984    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    3.0011    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024   -1.9655   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.4188   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -3.6219   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.8007   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -2.8722   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -2.8502    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -1.0294    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -2.6189    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357   -1.2091    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    1.3434    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245    1.0955    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    2.1671   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577    2.9563    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9739    1.9834    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3511    2.1515   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2907   -0.3828    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5209   -0.4517    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7779   -0.7205    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910    0.9868    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -3.6880   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500   -3.4267   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -1.0434   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -2.6108   -3.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -3.6014   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -2.0568   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.7933    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
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 23 24  1  0
 24 25  1  0
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 26 27  1  0
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 29 30  1  0
 29 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 19 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 13  2  1  0
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 12  6  1  0
 36 20  1  0
 40  8  1  0
 31 24  1  0
  1 42  1  0
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  7 47  1  0
 11 48  1  0
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 17 50  1  0
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 34 69  1  6
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 35 71  1  0
 35 72  1  0
 38 73  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      10.405   2.564   0.210  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.928   2.484   0.218  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.169   3.541   0.564  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.794   3.522   0.585  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.039   4.592   0.939  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.210   2.267   0.199  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.847   2.183   0.223  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.220   0.954  -0.115  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.967  -0.132  -0.459  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.341  -0.058  -0.495  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.165  -1.058  -0.822  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.947   1.207  -0.147  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.332   1.266  -0.155  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.304  -1.400  -0.745  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.936  -2.454  -1.068  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.839  -1.534  -0.675  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.232  -2.759  -0.890  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.863  -2.805  -0.748  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.074  -1.703  -0.409  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.365  -1.792  -0.472  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.144  -2.038   0.773  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.623  -2.057   0.368  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.113  -0.755   0.200  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.093  -0.433   1.127  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.966   0.965   1.510  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.871   1.962   0.832  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.231   1.440   0.603  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.605   1.520  -0.741  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.360  -0.015   1.001  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.500  -0.044   2.485  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.323  -0.767   0.477  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.703  -2.668  -1.037  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.043  -2.768  -1.446  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.033  -1.690  -2.005  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.347  -2.541  -3.058  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.009  -0.957  -1.342  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.750  -0.505  -0.205  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.073   0.603   0.126  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.146  -0.428  -0.339  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.775   0.899  -0.030  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.057   1.859   0.273  0.00  0.00           O+0
HETATM   42  H   UNK     0      10.918   1.640   0.472  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.683   2.833  -0.835  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.720   3.371   0.901  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.670   4.476   0.841  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.051   4.698   0.994  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.238   3.001   0.485  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.002  -1.966  -1.092  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.905   0.419  -0.435  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.818  -3.622  -1.160  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.421  -3.801  -0.929  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.509  -2.872  -1.004  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.818  -2.850   1.387  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.076  -1.029   1.334  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.146  -2.619   1.139  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.036  -1.209   1.923  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.899   1.343   1.388  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.125   1.095   2.621  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.401   2.167  -0.185  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.858   2.956   1.343  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.974   1.983   1.244  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.351   2.151  -0.886  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.291  -0.383   0.528  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.521  -0.452   2.729  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.778  -0.721   3.003  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.491   0.987   2.956  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.304  -3.688  -1.080  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.550  -3.427  -0.870  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.792  -1.043  -2.425  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.076  -2.611  -3.926  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.223  -3.601  -2.740  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.402  -2.057  -3.351  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.893   0.793   0.318  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   13                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   46                                                       
CONECT    6    4    7   12                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   48                                                       
CONECT   12   10   13    6                                                  
CONECT   13   12    2   49                                                  
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   39                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19   21   36   52                                             
CONECT   21   20   22   53   54                                             
CONECT   22   21   23   32   55                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   31   56                                             
CONECT   25   24   26   57   58                                             
CONECT   26   25   27   59   60                                             
CONECT   27   26   28   29   61                                             
CONECT   28   27   62                                                       
CONECT   29   27   30   31   63                                             
CONECT   30   29   64   65   66                                             
CONECT   31   29   24                                                       
CONECT   32   22   33   34   67                                             
CONECT   33   32   68                                                       
CONECT   34   32   35   36   69                                             
CONECT   35   34   70   71   72                                             
CONECT   36   34   20                                                       
CONECT   37   19   38   39                                                  
CONECT   38   37   73                                                       
CONECT   39   37   40   16                                                  
CONECT   40   39   41    8                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    5                                                            
CONECT   47    7                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   38                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

RDKit          3D

73 78  0  0  0  0  0  0  0  0999 V2000
   10.4049    2.5643    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275    2.4838    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2102    2.2670    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9668   -0.1315   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3041   -1.3997   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8987    1.3434    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245    1.0955    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    2.1671   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577    2.9563    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9739    1.9834    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3511    2.1515   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2907   -0.3828    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5209   -0.4517    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7779   -0.7205    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910    0.9868    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -3.6880   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500   -3.4267   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -1.0434   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -2.6108   -3.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -3.6014   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -2.0568   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.7933    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 19 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 13  2  1  0
 39 16  1  0
 12  6  1  0
 36 20  1  0
 40  8  1  0
 31 24  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  5 46  1  0
  7 47  1  0
 11 48  1  0
 13 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  6
 21 53  1  0
 21 54  1  0
 22 55  1  1
 24 56  1  1
 25 57  1  0
 25 58  1  0
 26 59  1  0
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 27 61  1  1
 28 62  1  0
 29 63  1  6
 30 64  1  0
 30 65  1  0
 30 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  6
 35 70  1  0
 35 71  1  0
 35 72  1  0
 38 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₂O₁₀

Average Mass

564.5870 Da

Monoisotopic Mass

564.19955 Da

IUPAC Name

1,6,10-trihydroxy-2-[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyl-5,12-dihydrotetracene-5,12-dione

Traditional Name

1,6,10-trihydroxy-2-[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1O)OC1CC(OC(C)C1O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=C3C(O)=CC(C)=CC3=C1O)C2=O

InChI Identifier

InChI=1S/C31H32O10/c1-12-8-18-17(21(33)9-12)10-19-26(30(18)37)29(36)16-5-4-15(28(35)25(16)31(19)38)22-11-23(27(34)14(3)39-22)41-24-7-6-20(32)13(2)40-24/h4-5,8-10,13-14,20,22-24,27,32-35,37H,6-7,11H2,1-3H3

InChI Key

QNOJERQXICDFKV-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	9834156
Streptomyces sp. WC76535	Bacteria	KNApSAcK

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	3.15	ALOGPS
logP	4.68	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	147.63 m³·mol⁻¹	ChemAxon
Polarizability	60.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013663

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

417641

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

475708

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Quanolirone II (NP0023871)

MOL for NP0023871 (Quanolirone II)

3D MOL for NP0023871 (Quanolirone II)

3D SDF for NP0023871 (Quanolirone II)

3D-SDF for NP0023871 (Quanolirone II)

PDB for NP0023871 (Quanolirone II)

3D PDB for NP0023871 (Quanolirone II)

SMILES for NP0023871 (Quanolirone II)

INCHI for NP0023871 (Quanolirone II)

Structure for NP0023871 (Quanolirone II)

3D Structure for NP0023871 (Quanolirone II)