NP-MRD: Showing NP-Card for BM-2419-1 (NP0023951)

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Record Information

Version

1.0

Created at

2021-01-06 08:58:11 UTC

Updated at

2021-07-15 17:43:08 UTC

NP-MRD ID

NP0023951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BM-2419-1

Provided By

NPAtlas

Description

BM-2419-1 is found in Paecilomyces. It was first documented in 1998 (PMID: 10048564). Based on a literature review a significant number of articles have been published on BM-2419-1 (PMID: 30593239) (PMID: 29683354) (PMID: 29229534) (PMID: 27178632).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121043D          

 36 39  0  0  0  0            999 V2000
    2.2901    1.4302    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.7488    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.3452   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    0.7382   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.3464   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.7225   -2.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -0.3919   -2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.7960   -2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -1.5285   -3.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.4133   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.7774   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -1.4447   -2.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -0.3598   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    0.3821    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.8137    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.5540    2.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.4655    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    0.8412    2.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    0.4892    3.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.8855    4.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -0.2509    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.6529    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -1.3997   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.2791    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -0.7053   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -1.4377   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    1.3245   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492    1.2739   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.7040   -3.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -1.8921   -4.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    1.8866    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    1.4347    3.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.4277    4.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -0.5356    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -1.7145   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -1.8266   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 15 16  1  0  0  0  0
 15 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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 14  2  1  0  0  0  0
 24 17  1  0  0  0  0
 10  3  1  0  0  0  0
 25 13  1  0  0  0  0
  4 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  9 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END

     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.2901    1.4302    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.7488    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.3452   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    0.7382   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.3464   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.7225   -2.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -0.3919   -2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.7960   -2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -1.5285   -3.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.4133   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.7774   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -1.4447   -2.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -0.3598   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    0.3821    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.8137    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.5540    2.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.4655    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    0.8412    2.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    0.4892    3.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.8855    4.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -0.2509    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.6529    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -1.3997   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.2791    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -0.7053   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -1.4377   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    1.3245   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492    1.2739   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.7040   -3.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -1.8921   -4.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    1.8866    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    1.4347    3.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.4277    4.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -0.5356    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -1.7145   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -1.8266   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 14  2  1  0
 24 17  1  0
 10  3  1  0
 25 13  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 16 31  1  0
 18 32  1  0
 20 33  1  0
 21 34  1  0
 23 35  1  0
 26 36  1  0
M  END


  Mrv1652306242121043D          

 36 39  0  0  0  0            999 V2000
    2.2901    1.4302    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.7488    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.3452   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    0.7382   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.3464   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.7225   -2.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -0.3919   -2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.7960   -2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -1.5285   -3.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.4133   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.7774   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -1.4447   -2.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -0.3598   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    0.3821    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.8137    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.5540    2.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.4655    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    0.8412    2.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    0.4892    3.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.8855    4.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -0.2509    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.6529    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -1.3997   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.2791    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -0.7053   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -1.4377   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    1.3245   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492    1.2739   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.7040   -3.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -1.8921   -4.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    1.8866    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    1.4347    3.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.4277    4.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -0.5356    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -1.7145   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -1.8266   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
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 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 14  2  1  0  0  0  0
 24 17  1  0  0  0  0
 10  3  1  0  0  0  0
 25 13  1  0  0  0  0
  4 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  9 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(O[H])C3=C(C(=O)C4=C(O[H])C([H])=C(O[H])C([H])=C4C3=O)C(O[H])=C2C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H10O8/c19-5-1-7-11(9(21)3-5)17(25)14-13(15(7)23)16(24)8-2-6(20)4-10(22)12(8)18(14)26/h1-4,19-23,25H

> <INCHI_KEY>
PHYUQMBGSCMYTB-UHFFFAOYSA-N

> <FORMULA>
C18H10O8

> <MOLECULAR_WEIGHT>
354.27

> <EXACT_MASS>
354.037567282

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51670464121649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
4.036790901333333

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.78296846463928

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.14876787574373

> <JCHEM_PKA_STRONGEST_BASIC>
-5.360309134189207

> <JCHEM_POLAR_SURFACE_AREA>
155.51999999999998

> <JCHEM_REFRACTIVITY>
89.48659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.2901    1.4302    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.7488    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.3452   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    0.7382   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.3464   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.7225   -2.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -0.3919   -2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.7960   -2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -1.5285   -3.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.4133   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.7774   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -1.4447   -2.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -0.3598   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    0.3821    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.8137    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.5540    2.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.4655    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    0.8412    2.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    0.4892    3.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.8855    4.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -0.2509    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.6529    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -1.3997   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.2791    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -0.7053   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -1.4377   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    1.3245   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492    1.2739   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.7040   -3.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -1.8921   -4.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    1.8866    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    1.4347    3.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.4277    4.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -0.5356    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -1.7145   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -1.8266   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 14  2  1  0
 24 17  1  0
 10  3  1  0
 25 13  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 16 31  1  0
 18 32  1  0
 20 33  1  0
 21 34  1  0
 23 35  1  0
 26 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  O   UNK     0       2.290   1.430   1.270  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.744   0.749   0.366  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.514   0.345  -0.789  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.842   0.738  -0.842  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.557   0.346  -1.944  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.899   0.723  -2.035  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.034  -0.392  -2.963  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.678  -0.796  -2.913  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.166  -1.529  -3.927  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.950  -0.413  -1.820  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.543  -0.777  -1.670  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.011  -1.445  -2.544  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.221  -0.360  -0.494  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.345   0.382   0.507  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.320   0.814   1.652  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.316   1.554   2.610  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.645   0.466   1.784  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.402   0.841   2.882  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.735   0.489   3.010  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.459   0.886   4.127  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.295  -0.251   2.010  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.591  -0.653   0.895  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.163  -1.400  -0.110  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.268  -0.279   0.810  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.566  -0.705  -0.346  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.244  -1.438  -1.266  0.00  0.00           O+0
HETATM   27  H   UNK     0       4.294   1.325  -0.054  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.349   1.274  -1.309  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.591  -0.704  -3.834  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.304  -1.892  -4.087  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.086   1.887   3.430  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.953   1.435   3.684  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.037   1.428   4.853  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.322  -0.536   2.085  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.102  -1.714  -0.139  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.994  -1.827  -2.100  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   28                                                       
CONECT    7    5    8   29                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   30                                                       
CONECT   10    8   11    3                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15    2                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   31                                                       
CONECT   17   15   18   24                                                  
CONECT   18   17   19   32                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   33                                                       
CONECT   21   19   22   34                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   35                                                       
CONECT   24   22   25   17                                                  
CONECT   25   24   26   13                                                  
CONECT   26   25   36                                                       
CONECT   27    4                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    9                                                            
CONECT   31   16                                                            
CONECT   32   18                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   23                                                            
CONECT   36   26                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

RDKit          3D

36 39  0  0  0  0  0  0  0  0999 V2000
    2.2901    1.4302    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.7488    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.3452   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    0.7382   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.3464   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.7225   -2.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -0.3919   -2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.7960   -2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -1.5285   -3.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.4133   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.7774   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -1.4447   -2.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -0.3598   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    0.3821    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.8137    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.5540    2.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.4655    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    0.8412    2.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    0.4892    3.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.8855    4.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -0.2509    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.6529    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -1.3997   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.2791    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -0.7053   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -1.4377   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    1.3245   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492    1.2739   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.7040   -3.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -1.8921   -4.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    1.8866    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    1.4347    3.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.4277    4.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -0.5356    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -1.7145   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -1.8266   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 14  2  1  0
 24 17  1  0
 10  3  1  0
 25 13  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 16 31  1  0
 18 32  1  0
 20 33  1  0
 21 34  1  0
 23 35  1  0
 26 36  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₁₀O₈

Average Mass

354.2700 Da

Monoisotopic Mass

354.03757 Da

IUPAC Name

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

Traditional Name

1,3,6,8,10,11-hexahydroxytetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2C(O)=C3C(=O)C4=C(O)C=C(O)C=C4C(=O)C3=C(O)C2=C1

InChI Identifier

InChI=1S/C18H10O8/c19-5-1-7-11(9(21)3-5)17(25)14-13(15(7)23)16(24)8-2-6(20)4-10(22)12(8)18(14)26/h1-4,19-23,25H

InChI Key

PHYUQMBGSCMYTB-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
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	2.27	ALOGPS
logP	4.04	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	155.52 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.49 m³·mol⁻¹	ChemAxon
Polarizability	33.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014996

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016120

Chemspider ID

7995715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9819966

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 ]
Wang Z, Zhao SM, Zeng GZ, Tan NH: [Chemical constituents from roots and rhizomes of Rubia oncotricha and their cytotoxic activities]. Zhongguo Zhong Yao Za Zhi. 2018 Nov;43(22):4462-4468. doi: 10.19540/j.cnki.cjcmm.2018.0119. [PubMed:30593239 ]
Chakraborty K, Joy M: Characterization and bioactive potentials of secondary metabolites from mollusks Crassostrea madrasensis and Amphioctopus marginatus. Nat Prod Res. 2019 Nov;33(22):3190-3202. doi: 10.1080/14786419.2018.1466131. Epub 2018 Apr 23. [PubMed:29683354 ]
Tang F, Zhou X, Wang L, Shan L, Li C, Zhou H, Lee SM, Hoi MP: A novel compound DT-010 protects against doxorubicin-induced cardiotoxicity in zebrafish and H9c2 cells by inhibiting reactive oxygen species-mediated apoptotic and autophagic pathways. Eur J Pharmacol. 2018 Feb 5;820:86-96. doi: 10.1016/j.ejphar.2017.12.021. Epub 2017 Dec 9. [PubMed:29229534 ]
Ma S, Zhang D, Lou H, Sun L, Ji J: Evaluation of the anti-inflammatory activities of tanshinones isolated from Salvia miltiorrhiza var. alba roots in THP-1 macrophages. J Ethnopharmacol. 2016 Jul 21;188:193-9. doi: 10.1016/j.jep.2016.05.018. Epub 2016 May 10. [PubMed:27178632 ]

Showing NP-Card for BM-2419-1 (NP0023951)

MOL for NP0023951 (BM-2419-1)

3D MOL for NP0023951 (BM-2419-1)

3D SDF for NP0023951 (BM-2419-1)

3D-SDF for NP0023951 (BM-2419-1)

PDB for NP0023951 (BM-2419-1)

3D PDB for NP0023951 (BM-2419-1)

SMILES for NP0023951 (BM-2419-1)

INCHI for NP0023951 (BM-2419-1)

Structure for NP0023951 (BM-2419-1)

3D Structure for NP0023951 (BM-2419-1)