NP-MRD: Showing NP-Card for Chlorflavonin (NP0025613)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 17:41:45 UTC

Updated at

2021-06-29 23:50:40 UTC

NP-MRD ID

NP0025613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorflavonin

Provided By

JEOL Database JEOL Logo

Description

Chlorflavonin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Chlorflavonin is found in Acanthostigmella sp. and Apis cerana. It was first documented in 1969 (PMID: 5391291). Based on a literature review a significant number of articles have been published on Chlorflavonin (PMID: 23457022) (PMID: 4775434) (PMID: 5463573) (PMID: 29317534) (PMID: 29108416).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119413D          

 41 43  0  0  0  0            999 V2000
    5.9061   -1.5099   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -1.4049   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -0.4429   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.3575   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.3180   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    2.0628   -3.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4930   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    2.5057   -2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    3.2306   -3.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    2.5936   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    3.5444   -1.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    3.4981   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    1.7613   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    1.7711    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.2909    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    2.3181    2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    1.8220    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    1.2956    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    0.6757   -0.2517 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.2651   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.7278   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    0.8289   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    0.7002   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2748   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -1.0181    0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -2.2585    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -2.2765   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -1.8330   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510   -0.5697   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    0.2642   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    2.7158   -3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    3.9402   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    4.1001   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    2.4714   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    2.6812    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    2.7269    3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    1.8462    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.4306   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -2.0980   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -2.8762   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.8024    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  3 24  2  0  0  0  0
 24 23  1  0  0  0  0
 14 15  2  0  0  0  0
 20 18  2  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 16 15  1  0  0  0  0
 13 14  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
 23 22  1  0  0  0  0
  3  2  1  0  0  0  0
 22 13  1  0  0  0  0
 24 25  1  0  0  0  0
 13 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 14 20  1  0  0  0  0
  2  1  1  0  0  0  0
  7 23  2  0  0  0  0
 25 26  1  0  0  0  0
 20 21  1  0  0  0  0
  4  3  1  0  0  0  0
 18 19  1  0  0  0  0
  4 30  1  0  0  0  0
 17 37  1  0  0  0  0
 16 36  1  0  0  0  0
 15 35  1  0  0  0  0
  6 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  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
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 21 38  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.9061   -1.5099   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -1.4049   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -0.4429   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.3575   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.3180   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    2.0628   -3.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4930   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    2.5057   -2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    3.2306   -3.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    2.5936   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    3.5444   -1.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    3.4981   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    1.7613   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    1.7711    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.2909    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    2.3181    2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    1.8220    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    1.2956    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    0.6757   -0.2517 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.2651   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.7278   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    0.8289   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    0.7002   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2748   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -1.0181    0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -2.2585    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -2.2765   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -1.8330   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510   -0.5697   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    0.2642   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    2.7158   -3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    3.9402   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    4.1001   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    2.4714   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    2.6812    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    2.7269    3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    1.8462    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.4306   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -2.0980   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -2.8762   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.8024    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  3 24  2  0
 24 23  1  0
 14 15  2  0
 20 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 13 14  1  0
  7  5  1  0
  8  9  2  0
  7  8  1  0
  5  6  1  0
 23 22  1  0
  3  2  1  0
 22 13  1  0
 24 25  1  0
 13 10  2  0
 10 11  1  0
 10  8  1  0
 11 12  1  0
 14 20  1  0
  2  1  1  0
  7 23  2  0
 25 26  1  0
 20 21  1  0
  4  3  1  0
 18 19  1  0
  4 30  1  0
 17 37  1  0
 16 36  1  0
 15 35  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 39  1  0
 26 40  1  0
 26 41  1  0
 21 38  1  0
M  END


  Mrv1652306192119413D          

 41 43  0  0  0  0            999 V2000
    5.9061   -1.5099   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -1.4049   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -0.4429   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.3575   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.3180   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    2.0628   -3.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4930   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    2.5057   -2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    3.2306   -3.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    2.5936   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    3.5444   -1.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    3.4981   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    1.7613   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    1.7711    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.2909    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    2.3181    2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    1.8220    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    1.2956    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    0.6757   -0.2517 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.2651   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.7278   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    0.8289   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    0.7002   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2748   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -1.0181    0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -2.2585    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -2.2765   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -1.8330   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510   -0.5697   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    0.2642   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    2.7158   -3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    3.9402   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    4.1001   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    2.4714   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    2.6812    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    2.7269    3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    1.8462    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.4306   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -2.0980   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -2.8762   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.8024    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  3 24  2  0  0  0  0
 24 23  1  0  0  0  0
 14 15  2  0  0  0  0
 20 18  2  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 16 15  1  0  0  0  0
 13 14  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
 23 22  1  0  0  0  0
  3  2  1  0  0  0  0
 22 13  1  0  0  0  0
 24 25  1  0  0  0  0
 13 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 14 20  1  0  0  0  0
  2  1  1  0  0  0  0
  7 23  2  0  0  0  0
 25 26  1  0  0  0  0
 20 21  1  0  0  0  0
  4  3  1  0  0  0  0
 18 19  1  0  0  0  0
  4 30  1  0  0  0  0
 17 37  1  0  0  0  0
 16 36  1  0  0  0  0
 15 35  1  0  0  0  0
  6 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  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
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C2=C1C(=O)C(OC([H])([H])[H])=C(O2)C1=C([H])C([H])=C([H])C(Cl)=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3

> <INCHI_KEY>
JLSQXYITDXJTKL-UHFFFAOYSA-N

> <FORMULA>
C18H15ClO7

> <MOLECULAR_WEIGHT>
378.76

> <EXACT_MASS>
378.0506305

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.84548933022679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.1649596416666657

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.69790583873437

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.534256438533004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.450258055893303

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
95.3828

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorflavonin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.9061   -1.5099   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -1.4049   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -0.4429   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.3575   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.3180   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    2.0628   -3.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4930   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    2.5057   -2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    3.2306   -3.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    2.5936   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    3.5444   -1.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    3.4981   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    1.7613   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    1.7711    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.2909    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    2.3181    2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    1.8220    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    1.2956    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    0.6757   -0.2517 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.2651   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.7278   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    0.8289   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    0.7002   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2748   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -1.0181    0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -2.2585    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -2.2765   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -1.8330   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510   -0.5697   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    0.2642   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    2.7158   -3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    3.9402   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    4.1001   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    2.4714   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    2.6812    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    2.7269    3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    1.8462    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.4306   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -2.0980   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -2.8762   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.8024    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  3 24  2  0
 24 23  1  0
 14 15  2  0
 20 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 13 14  1  0
  7  5  1  0
  8  9  2  0
  7  8  1  0
  5  6  1  0
 23 22  1  0
  3  2  1  0
 22 13  1  0
 24 25  1  0
 13 10  2  0
 10 11  1  0
 10  8  1  0
 11 12  1  0
 14 20  1  0
  2  1  1  0
  7 23  2  0
 25 26  1  0
 20 21  1  0
  4  3  1  0
 18 19  1  0
  4 30  1  0
 17 37  1  0
 16 36  1  0
 15 35  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 39  1  0
 26 40  1  0
 26 41  1  0
 21 38  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.906  -1.510  -0.653  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.570  -1.405  -0.177  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.775  -0.443  -0.743  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.139   0.358  -1.828  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.252   1.318  -2.318  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.692   2.063  -3.381  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.992   1.493  -1.734  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.049   2.506  -2.231  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.383   3.231  -3.165  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.276   2.594  -1.556  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.210   3.544  -1.937  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.518   3.498  -3.327  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.496   1.761  -0.521  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.766   1.771   0.224  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.786   2.291   1.528  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.973   2.318   2.266  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.152   1.822   1.710  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.139   1.296   0.419  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -5.604   0.676  -0.252  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -2.953   1.265  -0.323  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.935   0.728  -1.588  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.401   0.829  -0.038  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.617   0.700  -0.658  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.500  -0.275  -0.175  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.130  -1.018   0.923  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.561  -2.259   0.504  0.00  0.00           C+0
HETATM   27  H   UNK     0       6.413  -2.276  -0.059  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.926  -1.833  -1.699  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.451  -0.570  -0.518  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.105   0.264  -2.315  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.990   2.716  -3.609  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.510   3.940  -3.464  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.807   4.100  -3.899  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.552   2.471  -3.709  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.874   2.681   1.974  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.974   2.727   3.273  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.072   1.846   2.289  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.843   0.431  -1.784  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.674  -2.098  -0.119  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.291  -2.876  -0.028  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.249  -2.802   1.401  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3   24    2    4                                                  
CONECT    4    5    3   30                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   31                                                       
CONECT    7    5    8   23                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8                                                            
CONECT   10   13   11    8                                                  
CONECT   11   10   12                                                       
CONECT   12   11   32   33   34                                             
CONECT   13   14   22   10                                                  
CONECT   14   15   13   20                                                  
CONECT   15   14   16   35                                                  
CONECT   16   17   15   36                                                  
CONECT   17   18   16   37                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20   38                                                       
CONECT   22   23   13                                                       
CONECT   23   24   22    7                                                  
CONECT   24    3   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   39   40   41                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   21                                                            
CONECT   39   26                                                            
CONECT   40   26                                                            
CONECT   41   26                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

RDKit          3D

41 43  0  0  0  0  0  0  0  0999 V2000
    5.9061   -1.5099   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -1.4049   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -0.4429   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.3575   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.3180   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    2.0628   -3.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4930   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    2.5057   -2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    3.2306   -3.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    2.5936   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    3.5444   -1.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    3.4981   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    1.7613   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    1.7711    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.2909    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    2.3181    2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    1.8220    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    1.2956    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    0.6757   -0.2517 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.2651   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.7278   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    0.8289   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    0.7002   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2748   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -1.0181    0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -2.2585    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -2.2765   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -1.8330   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510   -0.5697   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    0.2642   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    2.7158   -3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    3.9402   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    4.1001   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    2.4714   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    2.6812    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    2.7269    3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    1.8462    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.4306   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -2.0980   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -2.8762   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.8024    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  3 24  2  0
 24 23  1  0
 14 15  2  0
 20 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 13 14  1  0
  7  5  1  0
  8  9  2  0
  7  8  1  0
  5  6  1  0
 23 22  1  0
  3  2  1  0
 22 13  1  0
 24 25  1  0
 13 10  2  0
 10 11  1  0
 10  8  1  0
 11 12  1  0
 14 20  1  0
  2  1  1  0
  7 23  2  0
 25 26  1  0
 20 21  1  0
  4  3  1  0
 18 19  1  0
  4 30  1  0
 17 37  1  0
 16 36  1  0
 15 35  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 39  1  0
 26 40  1  0
 26 41  1  0
 21 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
3'-Chloro-2',5-dihydroxy-3,7,8-trimethoxyflavone	ChEBI

Chemical Formula

C₁₈H₁₅ClO₇

Average Mass

378.7600 Da

Monoisotopic Mass

378.05063 Da

IUPAC Name

2-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-chromen-4-one

Traditional Name

chlorflavonin

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C2=C1C(=O)C(OC([H])([H])[H])=C(O2)C1=C([H])C([H])=C([H])C(Cl)=C1O[H]

InChI Identifier

InChI=1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3

InChI Key

JLSQXYITDXJTKL-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 270 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 270 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Acanthostigmella sp.	JEOL database	Watanabe, S., et al, J. Antibiotics 54, 1031 (2001)
Apis cerana	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Aspergillus campestris	KNApSAcK Database	22123792
Aspergillus candidus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
3-methoxychromone
Chromone
1-benzopyran
Benzopyran
2-halophenol
2-chlorophenol
Anisole
Chlorobenzene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:3613 )
dihydroxyflavone (CHEBI:3613 )
trimethoxyflavone (CHEBI:3613 )
Flavones and Flavonols (C10027 )
Flavones and Flavonols (LMPK12113075 )

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	3.75	ALOGPS
logP	3.16	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.53	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.38 m³·mol⁻¹	ChemAxon
Polarizability	36.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00001026

Chemspider ID

4444925

KEGG Compound ID

C10027

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

3613

Good Scents ID

Not Available

References

General References

Yan T, Guo ZK, Jiang R, Wei W, Wang T, Guo Y, Song YC, Jiao RH, Tan RX, Ge HM: New flavonol and diterpenoids from the endophytic fungus Aspergillus sp. YXf3. Planta Med. 2013 Mar;79(5):348-52. doi: 10.1055/s-0032-1328260. Epub 2013 Mar 1. [PubMed:23457022 ]
Marchelli R, Vining LC: The biosynthetic origin of chlorflavonin, a flavonoid antibiotic from Aspergillus candidus. Can J Biochem. 1973 Dec;51(12):1624-9. doi: 10.1139/o73-218. [PubMed:4775434 ]
Bird AE, Marshall AC: Structure of chlorflavonin. J Chem Soc Perkin 1. 1969;18:2418-20. doi: 10.1039/j39690002418. [PubMed:5391291 ]
Munden JE, Butterworth D, Hanscomb G, Verrall MS: Production of chlorflavonin, an antifungal metabolite of Aspergillus candidus. Appl Microbiol. 1970 May;19(5):718-20. doi: 10.1128/am.19.5.718-720.1970. [PubMed:5463573 ]
Kjaerbolling I, Vesth TC, Frisvad JC, Nybo JL, Theobald S, Kuo A, Bowyer P, Matsuda Y, Mondo S, Lyhne EK, Kogle ME, Clum A, Lipzen A, Salamov A, Ngan CY, Daum C, Chiniquy J, Barry K, LaButti K, Haridas S, Simmons BA, Magnuson JK, Mortensen UH, Larsen TO, Grigoriev IV, Baker SE, Andersen MR: Linking secondary metabolites to gene clusters through genome sequencing of six diverse Aspergillus species. Proc Natl Acad Sci U S A. 2018 Jan 23;115(4):E753-E761. doi: 10.1073/pnas.1715954115. Epub 2018 Jan 9. [PubMed:29317534 ]
Rehberg N, Akone HS, Ioerger TR, Erlenkamp G, Daletos G, Gohlke H, Proksch P, Kalscheuer R: Chlorflavonin Targets Acetohydroxyacid Synthase Catalytic Subunit IlvB1 for Synergistic Killing of Mycobacterium tuberculosis. ACS Infect Dis. 2018 Feb 9;4(2):123-134. doi: 10.1021/acsinfecdis.7b00055. Epub 2017 Nov 16. [PubMed:29108416 ]
Watanabe, S., et al. (2001). Watanabe, S., et al, J. Antibiotics 54, 1031 (2001). J. Antibiotics.

Showing NP-Card for Chlorflavonin (NP0025613)

MOL for NP0025613 (Chlorflavonin)

3D MOL for NP0025613 (Chlorflavonin)

3D SDF for NP0025613 (Chlorflavonin)

3D-SDF for NP0025613 (Chlorflavonin)

PDB for NP0025613 (Chlorflavonin)

3D PDB for NP0025613 (Chlorflavonin)

SMILES for NP0025613 (Chlorflavonin)

INCHI for NP0025613 (Chlorflavonin)

Structure for NP0025613 (Chlorflavonin)

3D Structure for NP0025613 (Chlorflavonin)