NP-MRD: Showing NP-Card for BE-40665D (NP0001633)

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Record Information

Version

2.0

Created at

2020-09-23 01:59:29 UTC

Updated at

2021-08-10 02:55:52 UTC

NP-MRD ID

NP0001633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BE-40665D

Provided By

NPAtlas

Description

8-Bromo-2,5,10-trihydroxy-3'-methoxy-3-methyl-2-(propan-2-yl)-3,4-dihydro-2H,5'H-spiro[anthracene-1,2'-furan]-4,5'-dione belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. BE-40665D is found in Actinoplanes sp. BE-40665D was first documented in 1999 (PMID: 10344573). Based on a literature review very few articles have been published on 8-bromo-2,5,10-trihydroxy-3'-methoxy-3-methyl-2-(propan-2-yl)-3,4-dihydro-2H,5'H-spiro[anthracene-1,2'-furan]-4,5'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 51 54  0  0  0  0            999 V2000
   -2.2810    3.4171   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    2.0224   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    1.2333   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.5869   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    0.6330   -3.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    0.5951   -4.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.2915   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.0145   -1.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5156    0.1680   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.3777   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.4652    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    2.6962    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    4.3048    0.2260 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    2.7838    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    1.6849    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.4113    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.6842    1.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    0.3236    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -0.9068    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -2.0672    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -0.9593   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -2.2198   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -3.1187   -1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -2.4065   -0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8196   -3.2174    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -1.1815   -0.5015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5716   -1.4159   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.7435    0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2633   -1.8989    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -0.0825    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    3.6420   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713    3.7868    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    3.8574   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    2.4582   -2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    2.3243   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    3.7552    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079    1.7109    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305   -1.6142    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -3.0055    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -3.1747   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -3.9265    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -3.9587    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -2.6885    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -0.5808   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.0219    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -1.4759    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -2.6465    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -2.2287    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.7938    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.3801    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.6765    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 28 30  1  0  0  0  0
  8  3  1  0  0  0  0
 21  9  1  0  0  0  0
 26  8  1  0  0  0  0
 18 11  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  4 34  1  0  0  0  0
 10 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 20 39  1  0  0  0  0
 24 40  1  6  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  6  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.2810    3.4171   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    2.0224   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    1.2333   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.5869   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    0.6330   -3.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    0.5951   -4.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.2915   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.0145   -1.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5156    0.1680   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.3777   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.4652    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    2.6962    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    4.3048    0.2260 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    2.7838    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    1.6849    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.4113    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.6842    1.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    0.3236    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -0.9068    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -2.0672    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -0.9593   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -2.2198   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -3.1187   -1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -2.4065   -0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8196   -3.2174    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -1.1815   -0.5015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5716   -1.4159   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.7435    0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2633   -1.8989    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -0.0825    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    3.6420   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4320    2.4582   -2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1305   -1.6142    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -3.0055    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -3.1747   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -3.9265    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -3.9587    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -2.6885    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -0.5808   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.0219    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -1.4759    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -2.6465    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -2.2287    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4408    0.6765    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
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  8  3  1  0
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  1 31  1  0
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 30 51  1  0
M  END


  Mrv1652306242117443D          

 51 54  0  0  0  0            999 V2000
   -2.2810    3.4171   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    2.0224   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    1.2333   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2438    0.6330   -3.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    0.5951   -4.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.2915   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.0145   -1.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5156    0.1680   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.3777   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.4652    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    2.6962    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    4.3048    0.2260 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    2.7838    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    1.6849    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.4113    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0487   -3.0055    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1925   -0.0219    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -1.4759    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -2.6465    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -2.2287    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.7938    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.3801    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.6765    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  8  3  1  0  0  0  0
 21  9  1  0  0  0  0
 26  8  1  0  0  0  0
 18 11  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  4 34  1  0  0  0  0
 10 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 20 39  1  0  0  0  0
 24 40  1  6  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  6  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]4(OC(=O)C([H])=C4OC([H])([H])[H])C3=C([H])C2=C(Br)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H21BrO7/c1-9(2)21(28)10(3)19(26)18-12(22(21)15(29-4)8-16(25)30-22)7-11-13(23)5-6-14(24)17(11)20(18)27/h5-10,24,27-28H,1-4H3/t10-,21+,22+/m1/s1

> <INCHI_KEY>
KMNFBLFTNIIZBF-UHFFFAOYSA-N

> <FORMULA>
C22H21BrO7

> <MOLECULAR_WEIGHT>
477.307

> <EXACT_MASS>
476.047066

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.385135340414806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S)-8-bromo-2,5,10-trihydroxy-3'-methoxy-3-methyl-2-(propan-2-yl)-3,4-dihydro-2H,5'H-spiro[anthracene-1,2'-furan]-4,5'-dione

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
4.0644162223333336

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.633724438009214

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.468372196142457

> <JCHEM_PKA_STRONGEST_BASIC>
-3.747633970188798

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
112.81199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S)-8-bromo-2,5,10-trihydroxy-2-isopropyl-3'-methoxy-3-methyl-3H-spiro[anthracene-1,2'-furan]-4,5'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.2810    3.4171   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    2.0224   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    1.2333   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.5869   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    0.6330   -3.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    0.5951   -4.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.2915   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.0145   -1.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5156    0.1680   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.3777   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.4652    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    2.6962    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    4.3048    0.2260 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    2.7838    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    1.6849    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.4113    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.6842    1.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    0.3236    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -0.9068    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -2.0672    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -0.9593   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -2.2198   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -3.1187   -1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -2.4065   -0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8196   -3.2174    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -1.1815   -0.5015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5716   -1.4159   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.7435    0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2633   -1.8989    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -0.0825    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    3.6420   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713    3.7868    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    3.8574   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    2.4582   -2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    2.3243   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    3.7552    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079    1.7109    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305   -1.6142    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -3.0055    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -3.1747   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -3.9265    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -3.9587    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -2.6885    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -0.5808   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.0219    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -1.4759    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -2.6465    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -2.2287    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.7938    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.3801    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.6765    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 28 30  1  0
  8  3  1  0
 21  9  1  0
 26  8  1  0
 18 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 10 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 20 39  1  0
 24 40  1  6
 25 41  1  0
 25 42  1  0
 25 43  1  0
 27 44  1  0
 28 45  1  6
 29 46  1  0
 29 47  1  0
 29 48  1  0
 30 49  1  0
 30 50  1  0
 30 51  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      -2.281   3.417  -0.236  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.131   2.022  -0.108  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.623   1.233  -1.162  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.861   1.587  -2.416  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.244   0.633  -3.320  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.227   0.595  -4.578  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.635  -0.292  -2.519  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.829   0.015  -1.119  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.516   0.168  -0.588  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.069   1.378  -0.300  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.385   1.465   0.184  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.928   2.696   0.465  0.00  0.00           C+0
HETATM   13 Br   UNK     0       1.951   4.305   0.226  0.00  0.00          Br+0
HETATM   14  C   UNK     0       4.231   2.784   0.941  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.998   1.685   1.141  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.452   0.411   0.855  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.217  -0.684   1.053  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.146   0.324   0.378  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.575  -0.907   0.084  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.267  -2.067   0.253  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.263  -0.959  -0.396  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.630  -2.220  -0.729  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.339  -3.119  -1.272  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.810  -2.406  -0.422  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.820  -3.217   0.851  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.602  -1.182  -0.501  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.572  -1.416  -1.533  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.439  -0.744   0.637  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.263  -1.899   1.199  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.754  -0.083   1.787  0.00  0.00           C+0
HETATM   31  H   UNK     0      -2.974   3.642  -1.072  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.671   3.787   0.734  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.282   3.857  -0.366  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.432   2.458  -2.764  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.564   2.324  -0.416  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.670   3.755   1.168  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.008   1.711   1.506  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.130  -1.614   0.956  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.049  -3.006   0.119  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.140  -3.175  -1.204  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.664  -3.926   0.941  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.052  -3.959   0.708  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.521  -2.688   1.750  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.024  -0.581  -1.764  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.192  -0.022   0.236  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.274  -1.476   1.535  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.532  -2.647   0.462  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.785  -2.229   2.125  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.619  -0.794   2.662  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.800   0.380   1.614  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.441   0.677   2.217  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9    3   26                                             
CONECT    9    8   10   21                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   36                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   38                                                       
CONECT   18   16   19   11                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   39                                                       
CONECT   21   19   22    9                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   40                                             
CONECT   25   24   41   42   43                                             
CONECT   26   24   27   28    8                                             
CONECT   27   26   44                                                       
CONECT   28   26   29   30   45                                             
CONECT   29   28   46   47   48                                             
CONECT   30   28   49   50   51                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35   10                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   20                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   25                                                            
CONECT   43   25                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   29                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   30                                                            
CONECT   51   30                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
   -2.2810    3.4171   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    2.0224   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    1.2333   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.5869   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    0.6330   -3.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    0.5951   -4.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.2915   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.0145   -1.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5156    0.1680   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.3777   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.4652    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    2.6962    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    4.3048    0.2260 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    2.7838    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    1.6849    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.4113    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.6842    1.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    0.3236    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -0.9068    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -2.0672    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -0.9593   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -2.2198   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -3.1187   -1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -2.4065   -0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8196   -3.2174    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -1.1815   -0.5015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5716   -1.4159   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.7435    0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2633   -1.8989    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -0.0825    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    3.6420   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713    3.7868    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    3.8574   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    2.4582   -2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    2.3243   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    3.7552    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079    1.7109    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305   -1.6142    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -3.0055    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -3.1747   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -3.9265    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -3.9587    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -2.6885    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -0.5808   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.0219    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -1.4759    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -2.6465    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -2.2287    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.7938    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.3801    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.6765    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 28 30  1  0
  8  3  1  0
 21  9  1  0
 26  8  1  0
 18 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 10 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 20 39  1  0
 24 40  1  6
 25 41  1  0
 25 42  1  0
 25 43  1  0
 27 44  1  0
 28 45  1  6
 29 46  1  0
 29 47  1  0
 29 48  1  0
 30 49  1  0
 30 50  1  0
 30 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₁BrO₇

Average Mass

477.3070 Da

Monoisotopic Mass

476.04707 Da

IUPAC Name

(1R,2S,3S)-8-bromo-2,5,10-trihydroxy-3'-methoxy-3-methyl-2-(propan-2-yl)-3,4-dihydro-2H,5'H-spiro[anthracene-1,2'-furan]-4,5'-dione

Traditional Name

(1R,2S,3S)-8-bromo-2,5,10-trihydroxy-2-isopropyl-3'-methoxy-3-methyl-3H-spiro[anthracene-1,2'-furan]-4,5'-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(O[H])=C3C(=O)[C@@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]4(OC(=O)C([H])=C4OC([H])([H])[H])C3=C([H])C2=C(Br)C([H])=C1[H]

InChI Identifier

InChI=1S/C22H21BrO7/c1-9(2)21(28)10(3)19(26)18-12(22(21)15(29-4)8-16(25)30-22)7-11-13(23)5-6-14(24)17(11)20(18)27/h5-10,24,27-28H,1-4H3/t10-,21+,22+/m1/s1

InChI Key

KMNFBLFTNIIZBF-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
Actinoplanes sp.	NPAtlas	10344573

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
1-naphthol
Tetralin
4-halophenol
4-bromophenol
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl bromide
Aryl halide
2-furanone
Dihydrofuran
Vinylogous ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Carboxylic acid ester
Ketone
Lactone
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Organohalogen compound
Organobromide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.8	ALOGPS
logP	4.06	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	112.81 m³·mol⁻¹	ChemAxon
Polarizability	43.39 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

NPA019054

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7980792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9805032

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsukamoto M, Nakajima S, Murooka K, Suzuki H, Hirayama M, Egawa M, Kondo H, Kojiri K, Suda H: BE-40665D, a new antibacterial antibiotic produced by an Actinoplanes sp. J Antibiot (Tokyo). 1999 Feb;52(2):178-81. doi: 10.7164/antibiotics.52.178. [PubMed:10344573 ]

Showing NP-Card for BE-40665D (NP0001633)

MOL for NP0001633 (BE-40665D)

3D MOL for NP0001633 (BE-40665D)

3D SDF for NP0001633 (BE-40665D)

3D-SDF for NP0001633 (BE-40665D)

PDB for NP0001633 (BE-40665D)

3D PDB for NP0001633 (BE-40665D)

SMILES for NP0001633 (BE-40665D)

INCHI for NP0001633 (BE-40665D)

Structure for NP0001633 (BE-40665D)

3D Structure for NP0001633 (BE-40665D)