NP-MRD: Showing NP-Card for BM-2419-2 (NP0023952)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-06 08:58:13 UTC

Updated at

2021-07-15 17:43:08 UTC

NP-MRD ID

NP0023952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BM-2419-2

Provided By

NPAtlas

Description

BM-2419-2 is found in Paecilomyces. It was first documented in 1998 (PMID: 10048564). Based on a literature review very few articles have been published on BM-2419-2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121043D          

 38 41  0  0  0  0            999 V2000
    0.8199    1.3471   -2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    0.6026   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.3621   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -0.3238    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -0.7791    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4640    2.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -0.5138    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.9724    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.6607    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -0.7413   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.0516   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    0.2077   -1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    0.4117   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.1668   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.5938    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.2154    2.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -0.1202    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.3793    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -1.0479    2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    0.1077    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    0.7926    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271    1.2536   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    1.0396   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.5679   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    0.8181   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    1.4527   -2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.6128   -3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    2.3619   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    0.7747   -3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -1.7824    2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.9892    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -1.0963    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1234   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.9458   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -1.4689    3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -0.0901    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    2.1778   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    1.5777   -1.6021 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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 14  7  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  6 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END

     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
    0.8199    1.3471   -2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    0.6026   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.3621   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -0.3238    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -0.7791    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4640    2.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -0.5138    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.9724    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.6607    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -0.7413   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.0516   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    0.2077   -1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    0.4117   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.1668   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.5938    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.2154    2.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -0.1202    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.3793    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -1.0479    2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    0.1077    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    0.7926    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271    1.2536   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    1.0396   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.5679   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    0.8181   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    1.4527   -2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.6128   -3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    2.3619   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    0.7747   -3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -1.7824    2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.9892    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -1.0963    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1234   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.9458   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -1.4689    3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -0.0901    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    2.1778   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    1.5777   -1.6021 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14  2  1  0
 24 17  1  0
 25  3  1  0
 14  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
M  END


  Mrv1652306242121043D          

 38 41  0  0  0  0            999 V2000
    0.8199    1.3471   -2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    0.6026   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.3621   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -0.3238    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -0.7791    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4640    2.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -0.5138    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.9724    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.6607    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -0.7413   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.0516   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    0.2077   -1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    0.4117   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.1668   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.5938    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.2154    2.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -0.1202    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.3793    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -1.0479    2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    0.1077    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    0.7926    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271    1.2536   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    1.0396   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.5679   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    0.8181   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    1.4527   -2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.6128   -3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    2.3619   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    0.7747   -3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -1.7824    2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.9892    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -1.0963    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1234   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.9458   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -1.4689    3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -0.0901    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    2.1778   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    1.5777   -1.6021 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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 14  7  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  6 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023952

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O7/c1-6-9-2-7(20)4-11(22)14(9)18(25)16-13(6)17(24)10-3-8(21)5-12(23)15(10)19(16)26/h2-5,20-23,25H,1H3

> <INCHI_KEY>
QPTIGEXZMBTRSE-UHFFFAOYSA-N

> <FORMULA>
C19H12O7

> <MOLECULAR_WEIGHT>
352.298

> <EXACT_MASS>
352.058302726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77067873257054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,8,10,11-pentahydroxy-6-methyl-5,12-dihydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
4.203777612333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.888594216448383

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.194286858652134

> <JCHEM_PKA_STRONGEST_BASIC>
-5.359930534582975

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
92.54689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,8,10,11-pentahydroxy-6-methyltetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
    0.8199    1.3471   -2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    0.6026   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.3621   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -0.3238    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -0.7791    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4640    2.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -0.5138    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.9724    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.6607    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -0.7413   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.0516   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    0.2077   -1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    0.4117   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.1668   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.5938    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.2154    2.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -0.1202    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.3793    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -1.0479    2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    0.1077    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    0.7926    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271    1.2536   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    1.0396   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.5679   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    0.8181   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    1.4527   -2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.6128   -3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    2.3619   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    0.7747   -3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -1.7824    2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.9892    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -1.0963    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1234   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.9458   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -1.4689    3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -0.0901    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    2.1778   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    1.5777   -1.6021 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14  2  1  0
 24 17  1  0
 25  3  1  0
 14  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  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       0.820   1.347  -2.540  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.989   0.603  -1.293  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.147   0.362  -0.542  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.048  -0.324   0.638  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.175  -0.779   1.087  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.386  -1.464   2.234  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.310  -0.514   0.292  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.547  -0.972   0.739  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.614  -1.661   1.934  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.686  -0.741  -0.001  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.582  -0.052  -1.187  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.704   0.208  -1.971  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.360   0.412  -1.646  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.232   0.167  -0.885  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.250  -0.594   1.456  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.122  -1.215   2.515  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.555  -0.120   0.994  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.688  -0.379   1.773  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.676  -1.048   2.948  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.906   0.108   1.262  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.007   0.793   0.084  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.227   1.254  -0.381  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.898   1.040  -0.668  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.672   0.568  -0.186  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.471   0.818  -0.969  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.624   1.453  -2.045  0.00  0.00           O+0
HETATM   27  H   UNK     0       1.715   1.613  -3.110  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.392   2.362  -2.262  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.160   0.775  -3.224  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.842  -1.782   2.952  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.515  -1.989   2.249  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.654  -1.096   0.343  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.603  -0.123  -1.650  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.290   0.946  -2.572  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.005  -1.469   3.499  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.779  -0.090   1.859  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.554   2.178  -0.124  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.947   1.578  -1.602  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   14                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   30                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   31                                                       
CONECT   10    8   11   32                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   33                                                       
CONECT   13   11   14   34                                                  
CONECT   14   13    2    7                                                  
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   35                                                       
CONECT   20   18   21   36                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   37                                                       
CONECT   23   21   24   38                                                  
CONECT   24   23   25   17                                                  
CONECT   25   24   26    3                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    6                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

RDKit          3D

38 41  0  0  0  0  0  0  0  0999 V2000
    0.8199    1.3471   -2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    0.6026   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.3621   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -0.3238    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -0.7791    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4640    2.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -0.5138    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.9724    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.6607    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -0.7413   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.0516   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    0.2077   -1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    0.4117   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.1668   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.5938    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.2154    2.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -0.1202    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.3793    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -1.0479    2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    0.1077    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    0.7926    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271    1.2536   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    1.0396   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.5679   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    0.8181   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    1.4527   -2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.6128   -3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    2.3619   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    0.7747   -3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -1.7824    2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.9892    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -1.0963    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1234   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.9458   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -1.4689    3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -0.0901    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    2.1778   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    1.5777   -1.6021 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14  2  1  0
 24 17  1  0
 25  3  1  0
 14  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₁₂O₇

Average Mass

352.2980 Da

Monoisotopic Mass

352.05830 Da

IUPAC Name

1,3,8,10,11-pentahydroxy-6-methyl-5,12-dihydrotetracene-5,12-dione

Traditional Name

1,3,8,10,11-pentahydroxy-6-methyltetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CC1=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C(O)C2=C(O)C=C(O)C=C12

InChI Identifier

InChI=1S/C19H12O7/c1-6-9-2-7(20)4-11(22)14(9)18(25)16-13(6)17(24)10-3-8(21)5-12(23)15(10)19(16)26/h2-5,20-23,25H,1H3

InChI Key

QPTIGEXZMBTRSE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paecilomyces	NPAtlas	10048564

Species Where Detected

Species Name	Source	Reference
Paecilomyces sp. BM2419	KNApSAcK Database	22123792

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	2.61	ALOGPS
logP	4.2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.19	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	92.55 m³·mol⁻¹	ChemAxon
Polarizability	34.77 Å³	ChemAxon
Number of Rings	4	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

NPA018234

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016121

Chemspider ID

8536081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10360632

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ishiyama D, Futamata K, Futamata M, Kasuya O, Kamo S, Yamashita F, Kanazawa S: Novel selective inhibitors for human topoisomerase I, BM2419-1 and -2 derived from saintopin. J Antibiot (Tokyo). 1998 Dec;51(12):1069-74. doi: 10.7164/antibiotics.51.1069. [PubMed:10048564 ]

Showing NP-Card for BM-2419-2 (NP0023952)

MOL for NP0023952 (BM-2419-2)

3D MOL for NP0023952 (BM-2419-2)

3D SDF for NP0023952 (BM-2419-2)

3D-SDF for NP0023952 (BM-2419-2)

PDB for NP0023952 (BM-2419-2)

3D PDB for NP0023952 (BM-2419-2)

SMILES for NP0023952 (BM-2419-2)

INCHI for NP0023952 (BM-2419-2)

Structure for NP0023952 (BM-2419-2)

3D Structure for NP0023952 (BM-2419-2)