NP-MRD: Showing NP-Card for Hydroisoflavone C (NP0008806)

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Record Information

Version

2.0

Created at

2020-12-09 06:18:20 UTC

Updated at

2021-07-15 17:01:28 UTC

NP-MRD ID

NP0008806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hydroisoflavone C

Provided By

NPAtlas

Description

Hydroisoflavone C is found in Streptomyces mirabilis. Based on a literature review very few articles have been published on Hydroisoflavone C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106303D          

 37 39  0  0  0  0            999 V2000
   -0.6027    2.0604   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    0.9400   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.1000    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.5669    0.7120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4344    1.7805    1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.4465    1.2965 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7224   -1.5064    0.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298   -0.8864   -0.7473 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9371   -1.1302   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    0.5931   -0.8369 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8850    0.8964   -0.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3841   -1.1163    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.4807    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.7217    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -1.1413    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.3765   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -0.8152   -0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    0.8525   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    1.2843   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    2.5119   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.5108   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    2.5633    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    0.1213    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.8572    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -2.3032    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -1.9722   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.3741   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -1.9769    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.8937   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.1545   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    1.9495   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    0.2707   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.7348    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.1125    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672   -1.7222   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    1.4770   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    3.1476   -1.7783 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  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 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  2  1  0  0  0  0
 11  4  1  0  0  0  0
 21 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  6  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.6027    2.0604   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    0.9400   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.1000    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.5669    0.7120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4344    1.7805    1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.4465    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.5064    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.8864   -0.7473 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9371   -1.1302   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    0.5931   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    0.8964   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -1.1163    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.4807    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.7217    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -1.1413    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.3765   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -0.8152   -0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    0.8525   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    1.2843   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    2.5119   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.5108   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    2.5633    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    0.1213    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.8572    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -2.3032    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -1.9722   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.3741   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -1.9769    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.8937   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.1545   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    1.9495   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    0.2707   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.7348    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.1125    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672   -1.7222   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    1.4770   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    3.1476   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  2  0
 12 13  1  0
 13 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  2  1  0
 11  4  1  0
 21 14  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  6
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
M  END


  Mrv1652306242106303D          

 37 39  0  0  0  0            999 V2000
   -0.6027    2.0604   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    0.9400   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.1000    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.5669    0.7120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4344    1.7805    1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.4465    1.2965 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7224   -1.5064    0.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298   -0.8864   -0.7473 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9371   -1.1302   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    0.5931   -0.8369 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8850    0.8964   -0.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3841   -1.1163    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.4807    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.7217    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -1.1413    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.3765   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -0.8152   -0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    0.8525   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    1.2843   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    2.5119   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.5108   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    2.5633    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    0.1213    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.8572    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -2.3032    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -1.9722   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.3741   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -1.9769    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.8937   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.1545   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    1.9495   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    0.2707   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.7348    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.1125    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672   -1.7222   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    1.4770   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    3.1476   -1.7783 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  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 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  2  1  0  0  0  0
 11  4  1  0  0  0  0
 21 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  6  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(=C([H])OC2=C1[H])[C@@]1(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O6/c16-8-1-3-15(20,4-2-8)10-7-21-12-6-9(17)5-11(18)13(12)14(10)19/h5-8,16-18,20H,1-4H2/t8-,15+

> <INCHI_KEY>
PQNNMOPFCAZSEC-UHFFFAOYSA-N

> <FORMULA>
C15H16O6

> <MOLECULAR_WEIGHT>
292.287

> <EXACT_MASS>
292.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.975461572753986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-[(1s,4s)-1,4-dihydroxycyclohexyl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.163449967

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.147571955395009

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.544539858380801

> <JCHEM_PKA_STRONGEST_BASIC>
-2.68916767280244

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
73.95499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-[(1s,4s)-1,4-dihydroxycyclohexyl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.6027    2.0604   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    0.9400   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.1000    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.5669    0.7120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4344    1.7805    1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.4465    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.5064    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.8864   -0.7473 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9371   -1.1302   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    0.5931   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    0.8964   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -1.1163    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.4807    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.7217    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -1.1413    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.3765   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -0.8152   -0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    0.8525   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    1.2843   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    2.5119   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.5108   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    2.5633    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    0.1213    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.8572    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -2.3032    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -1.9722   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.3741   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -1.9769    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.8937   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.1545   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    1.9495   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    0.2707   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.7348    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.1125    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672   -1.7222   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    1.4770   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    3.1476   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  2  0
 12 13  1  0
 13 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  2  1  0
 11  4  1  0
 21 14  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  6
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  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      -0.603   2.060  -0.527  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.921   0.940  -0.055  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.012   0.100   0.591  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.384   0.567   0.712  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.434   1.781   1.435  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.321  -0.447   1.297  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.722  -1.506   0.304  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.630  -0.886  -0.747  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.937  -1.130  -0.332  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.379   0.593  -0.837  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.885   0.896  -0.678  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.384  -1.116   1.098  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.644  -1.481   0.958  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.543  -0.722   0.355  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.855  -1.141   0.229  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.828  -0.377  -0.396  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.152  -0.815  -0.516  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.495   0.853  -0.919  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.194   1.284  -0.802  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.807   2.512  -1.310  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.218   0.511  -0.172  0.00  0.00           C+0
HETATM   22  H   UNK     0       1.328   2.563   0.808  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.275   0.121   1.523  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.020  -0.857   2.272  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.252  -2.303   0.875  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.892  -1.972  -0.227  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.466  -1.374  -1.722  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.953  -1.977   0.156  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.622   0.894  -1.882  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.939   1.155  -0.090  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.682   1.950  -0.968  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.309   0.271  -1.390  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.349  -1.735   1.589  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.121  -2.112   0.641  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.367  -1.722  -0.122  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.221   1.477  -1.412  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.415   3.148  -1.778  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6   11                                             
CONECT    5    4   22                                                       
CONECT    6    4    7   23   24                                             
CONECT    7    6    8   25   26                                             
CONECT    8    7    9   10   27                                             
CONECT    9    8   28                                                       
CONECT   10    8   11   29   30                                             
CONECT   11   10    4   31   32                                             
CONECT   12    3   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   35                                                       
CONECT   18   16   19   36                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   37                                                       
CONECT   21   19    2   14                                                  
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   15                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   20                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

RDKit          3D

37 39  0  0  0  0  0  0  0  0999 V2000
   -0.6027    2.0604   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    0.9400   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.1000    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.5669    0.7120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4344    1.7805    1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.4465    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.5064    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.8864   -0.7473 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9371   -1.1302   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    0.5931   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    0.8964   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -1.1163    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.4807    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.7217    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -1.1413    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.3765   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -0.8152   -0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    0.8525   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    1.2843   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    2.5119   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.5108   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    2.5633    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    0.1213    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.8572    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -2.3032    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -1.9722   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.3741   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -1.9769    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.8937   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.1545   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    1.9495   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    0.2707   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.7348    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.1125    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672   -1.7222   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    1.4770   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    3.1476   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  2  0
 12 13  1  0
 13 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  2  1  0
 11  4  1  0
 21 14  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  6
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₁₆O₆

Average Mass

292.2870 Da

Monoisotopic Mass

292.09469 Da

IUPAC Name

5,7-dihydroxy-3-[(1s,4s)-1,4-dihydroxycyclohexyl]-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-3-[(1s,4s)-1,4-dihydroxycyclohexyl]chromen-4-one

CAS Registry Number

Not Available

SMILES

OC1CCC(O)(CC1)C1=COC2=CC(O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C15H16O6/c16-8-1-3-15(20,4-2-8)10-7-21-12-6-9(17)5-11(18)13(12)14(10)19/h5-8,16-18,20H,1-4H2

InChI Key

PQNNMOPFCAZSEC-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces mirabilis	NPAtlas	19818612

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Pyranone
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Vinylogous acid
Secondary alcohol
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
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	0.81	ALOGPS
logP	1.16	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.54	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.96 m³·mol⁻¹	ChemAxon
Polarizability	28.98 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

NPAtlas ID

NPA004474

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46879795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hydroisoflavone C (NP0008806)

MOL for NP0008806 (Hydroisoflavone C)

3D MOL for NP0008806 (Hydroisoflavone C)

3D SDF for NP0008806 (Hydroisoflavone C)

3D-SDF for NP0008806 (Hydroisoflavone C)

PDB for NP0008806 (Hydroisoflavone C)

3D PDB for NP0008806 (Hydroisoflavone C)

SMILES for NP0008806 (Hydroisoflavone C)

INCHI for NP0008806 (Hydroisoflavone C)

Structure for NP0008806 (Hydroisoflavone C)

3D Structure for NP0008806 (Hydroisoflavone C)