NP-MRD: Showing NP-Card for (-)-Blestriarene C (NP0061196)

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Record Information

Version

2.0

Created at

2022-04-28 06:04:33 UTC

Updated at

2022-04-28 06:04:33 UTC

NP-MRD ID

NP0061196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Blestriarene C

Description

CIRRHOPETALANTHIN belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. (-)-Blestriarene C is found in Bletilla striata , Bulbophyllum reptans, Cirrhopetalum maculosum, Cremastra appendiculata, Gymnadenia conopsea, Gymnadenia conopsea R.BR., Monomeria barbata and Thunia alba. CIRRHOPETALANTHIN is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502082D          

 36 41  0  0  0  0            999 V2000
    4.5079   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -3.3000    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 15 25  1  0  0  0  0
 19 25  1  0  0  0  0
  7 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  2  0  0  0  0
 26 36  1  0  0  0  0
M  END

     RDKit          3D

 58 63  0  0  0  0  0  0  0  0999 V2000
    4.3952   -3.4226   -2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -2.2605   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -1.6003   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -2.1324   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.5205   -1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -2.0505   -2.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.3754   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    0.2526   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    1.2101   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    1.6027   -3.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    1.7773   -1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    1.4260   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    2.0538   -0.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    3.0396   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    0.4709   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.1166   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -1.0794    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -1.4694    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.8845    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   -1.2718    2.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726   -0.7354    2.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3994   -1.1771    4.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429    0.2260    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145    0.6577    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    0.0967    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    0.1500   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    1.2936    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    1.8211    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    1.2436    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.7840    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    1.2324    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    1.8129    2.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282    0.1093    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -0.4718    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427    0.0757    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -0.4747   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -3.3481   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -4.2677   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -3.5857   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -3.0108   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -2.8851   -3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    1.1451   -3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    2.5380   -2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467    3.4870   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282    3.8798   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    2.5416   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -1.5323    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -2.2308    2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -2.0369    3.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0015   -1.9760    3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183    0.6550    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791    1.4011    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    1.7522    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    2.7113    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    2.6817    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740    2.5125    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -0.3806    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -1.3444   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 36  2  0
 36 35  1  0
 35 34  2  0
 34 33  1  0
 33 31  2  0
 31 32  1  0
 31 30  1  0
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 29 28  1  0
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 27 26  1  0
 26  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  7  8  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
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 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 15  2  0
 15 12  1  0
 12 13  1  0
 13 14  1  0
 12 11  2  0
 11  9  1  0
  9 10  1  0
  4  3  1  0
  9  8  2  0
 26 36  1  0
 15 16  1  0
 29 35  1  0
 25 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 34 58  1  0
 33 57  1  0
 32 56  1  0
 30 55  1  0
 28 54  1  0
 27 53  1  0
  6 41  1  0
  4 40  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 11 43  1  0
 10 42  1  0
M  END


  Mrv1533004261502082D          

 36 41  0  0  0  0            999 V2000
    4.5079   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2079   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2671   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -3.3000    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 15 25  1  0  0  0  0
 19 25  1  0  0  0  0
  7 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  2  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C3=CC=C(O)C=C3C=CC2=C(C(O)=C1)C1=C2C=CC3=CC(O)=CC=C3C2=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3-14,31-34H,1-2H3

> <INCHI_KEY>
CNLFNDMTGHNGIV-UHFFFAOYSA-N

> <FORMULA>
C30H22O6

> <MOLECULAR_WEIGHT>
478.5

> <EXACT_MASS>
478.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
51.611243983037824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
6.048774386666665

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.103291763968928

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.406311025300758

> <JCHEM_PKA_STRONGEST_BASIC>
-4.562683525855881

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
137.84500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       8.415  -8.827   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.875  -8.827   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.105  -7.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.565  -7.494   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.795  -6.160   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.255  -6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.565  -4.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.795  -3.493   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.565  -2.159   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.105  -2.159   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.795  -0.825   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.255  -0.825   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.485   0.508   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.055   0.508   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.485  -2.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.255  -3.493   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.485  -4.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.055  -4.826   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.825  -3.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.365  -3.493   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.135  -2.159   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.675  -2.159   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.365  -0.825   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.825  -0.825   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.055  -2.159   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.105  -4.826   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.875  -3.493   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.415  -3.493   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.185  -4.826   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.725  -4.826   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.495  -6.160   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.035  -6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.725  -7.494   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.185  -7.494   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.415  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.875  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   26                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   25                                                  
CONECT   16   15    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   15   19                                                  
CONECT   26    7   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   29   36                                                  
CONECT   36   35    3   26                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₂O₆

Average Mass

478.5000 Da

Monoisotopic Mass

478.14164 Da

IUPAC Name

1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol

Traditional Name

1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol

CAS Registry Number

Not Available

SMILES

COC1=C2C3=CC=C(O)C=C3C=CC2=C(C(O)=C1)C1=C2C=CC3=CC(O)=CC=C3C2=C(OC)C=C1O

InChI Identifier

InChI=1S/C30H22O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3-14,31-34H,1-2H3

InChI Key

CNLFNDMTGHNGIV-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
Bletilla striata	Plant	KNApSAcK
Bulbophyllum reptans	Plant	KNApSAcK
Cirrhopetalum maculosum	Plant	KNApSAcK
Cremastra appendiculata	Plant	KNApSAcK
Gymnadenia conopsea	LOTUS Database	35616633
Gymnadenia conopsea R.BR.	Plant	KNApSAcK
Monomeria barbata	LOTUS Database	35616633
Thunia alba	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
2-naphthol
Naphthalene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.59	ALOGPS
logP	6.05	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.84 m³·mol⁻¹	ChemAxon
Polarizability	51.61 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9982511

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Blestriarene C (NP0061196)

MOL for NP0061196 ((-)-Blestriarene C)

3D MOL for NP0061196 ((-)-Blestriarene C)

3D SDF for NP0061196 ((-)-Blestriarene C)

3D-SDF for NP0061196 ((-)-Blestriarene C)

PDB for NP0061196 ((-)-Blestriarene C)

3D PDB for NP0061196 ((-)-Blestriarene C)

SMILES for NP0061196 ((-)-Blestriarene C)

INCHI for NP0061196 ((-)-Blestriarene C)

Structure for NP0061196 ((-)-Blestriarene C)

3D Structure for NP0061196 ((-)-Blestriarene C)