NP-MRD: Showing NP-Card for Phellibaumins B (NP0043945)

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Record Information

Version

1.0

Created at

2021-06-22 17:42:08 UTC

Updated at

2021-06-22 17:42:08 UTC

NP-MRD ID

NP0043945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phellibaumins B

Description

Phellibaumins B is found in Phellinus baumii. It was first documented in 2011 (PMID: 21531558).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119422D          

 31 34  0  0  0  0            999 V2000
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 12 23  2  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
  5 31  1  0  0  0  0
 24 31  1  0  0  0  0
M  END

NP0043945
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.2197    3.0879   -2.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    2.3664   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    2.0624   -0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    2.0259   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    1.1404    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.0062    1.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    0.1099    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.2605    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -0.6911   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -0.6686   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.2908    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    0.3715    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -0.5956   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9080   -0.4679   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    0.5844    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9363    0.7296    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.5502    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435    2.6407    1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330    1.4195    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -1.6984   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -1.9012   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5794   -2.3406   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328   -2.5372   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -3.6967   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0750   -1.7388    0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1162   -0.4146    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8518    1.0898    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -1.4538   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7328    0.3228    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
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  5  6  1  0
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  8  9  2  0
  9 10  1  0
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 17 18  1  0
 17 19  2  0
  9 20  1  0
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 31  5  1  0
 23  7  2  0
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  3 32  1  0
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 29 46  1  0
 30 47  1  0
M  END


  Mrv1652306222119422D          

 31 34  0  0  0  0            999 V2000
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0043945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CC1OC2=C(C(=O)OC(C=CC3=CC(O)=C(O)C=C3)=C2)C2=CC(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O9/c23-14-4-2-10(5-15(14)24)1-3-11-6-19-21(22(29)30-11)13-8-17(26)16(25)7-12(13)18(31-19)9-20(27)28/h1-8,18,23-26H,9H2,(H,27,28)

> <INCHI_KEY>
ZWCIXZKNLVQESJ-UHFFFAOYSA-N

> <FORMULA>
C22H16O9

> <MOLECULAR_WEIGHT>
424.361

> <EXACT_MASS>
424.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.07469740252784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-1H,6H-pyrano[4,3-c]isochromen-6-yl}acetic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.619306799666666

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.532764289967316

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5139245089739197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.906951305091566

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
110.1252

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043945
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.2197    3.0879   -2.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    2.3664   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    2.0624   -0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    2.0259   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    1.1404    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.0062    1.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    0.1099    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.2605    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -0.6911   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -0.6686   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.2908    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4330    1.4195    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -1.6984   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -1.9012   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -2.9014   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -0.9953   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -1.1630   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -2.3406   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328   -2.5372   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -3.6967   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171   -1.5809    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0750   -1.7388    0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1162   -0.4146    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.1830    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    2.5143   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    2.9761   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    1.5818   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    1.6280    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    1.0898    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -1.4538   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    1.0826    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.4401   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344   -1.2239   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3745    1.5125    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485    3.3103    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157    2.1781    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -3.1283   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -4.4644   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6011   -2.5579    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328    0.3228    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31  5  1  0
 23  7  2  0
 31 24  1  0
 19 12  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 25 44  1  0
 27 45  1  0
 29 46  1  0
 30 47  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.424   4.771   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.964   2.104   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.654   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15                                                       
CONECT   23   12    7                                                       
CONECT   24    8   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    5   24                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    NP0043945
HETATM    1  O1  UNL     1      -4.220   3.088  -2.253  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.335   2.366  -1.177  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.623   2.062  -0.851  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.093   2.026  -0.537  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.153   1.140   0.703  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.810   1.006   1.077  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.989   0.110   0.459  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.396   0.261   0.455  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.133  -0.691  -0.191  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.599  -0.669  -0.280  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.294   0.291   0.265  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.754   0.372   0.213  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.522  -0.596  -0.427  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.908  -0.468  -0.447  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.563   0.584   0.144  1.00  0.00           C  
HETATM   16  O4  UNL     1       8.936   0.730   0.135  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.798   1.550   0.783  1.00  0.00           C  
HETATM   18  O5  UNL     1       7.443   2.641   1.397  1.00  0.00           O  
HETATM   19  C14 UNL     1       5.433   1.420   0.800  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.556  -1.698  -0.779  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.749  -1.901  -0.814  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.197  -2.901  -1.410  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.562  -0.995  -0.190  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.013  -1.163  -0.206  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.579  -2.341  -0.635  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.933  -2.537  -0.431  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.582  -3.697  -0.834  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.717  -1.581   0.190  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.075  -1.739   0.417  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.116  -0.415   0.602  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.779  -0.183   0.414  1.00  0.00           C  
HETATM   32  H1  UNL     1      -6.040   2.514  -0.035  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.611   2.976  -0.171  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.344   1.582  -1.226  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.752   1.628   1.497  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.852   1.090   0.941  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.130  -1.454  -0.803  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.793   1.083   0.790  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.096  -1.440  -0.908  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.534  -1.224  -0.948  1.00  0.00           H  
HETATM   41  H10 UNL     1       9.374   1.512   0.579  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.848   3.310   1.844  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.816   2.178   1.303  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.061  -3.128  -1.110  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.110  -4.464  -1.299  1.00  0.00           H  
HETATM   46  H15 UNL     1      -7.601  -2.558   0.151  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.733   0.323   1.112  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5   33   34
CONECT    5    6   31   35
CONECT    6    7
CONECT    7    8   23   23
CONECT    8    9    9   36
CONECT    9   10   20
CONECT   10   11   11   37
CONECT   11   12   38
CONECT   12   13   13   19
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   17
CONECT   16   41
CONECT   17   18   19   19
CONECT   18   42
CONECT   19   43
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   25   31
CONECT   25   26   44
CONECT   26   27   28   28
CONECT   27   45
CONECT   28   29   30
CONECT   29   46
CONECT   30   31   31   47
END

NP0043945
     RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
   -4.2197    3.0879   -2.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    2.3664   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    2.0624   -0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    2.0259   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    1.1404    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.0062    1.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    0.1099    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.2605    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -0.6911   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -0.6686   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.2908    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    0.3715    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -0.5956   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9080   -0.4679   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    0.5844    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9363    0.7296    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.5502    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435    2.6407    1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330    1.4195    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -1.6984   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -1.9012   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -2.9014   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -0.9953   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -1.1630   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -2.3406   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328   -2.5372   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -3.6967   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171   -1.5809    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0750   -1.7388    0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1162   -0.4146    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.1830    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    2.5143   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    2.9761   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    1.5818   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    1.6280    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    1.0898    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -1.4538   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    1.0826    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.4401   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344   -1.2239   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3745    1.5125    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485    3.3103    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157    2.1781    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -3.1283   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -4.4644   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6011   -2.5579    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328    0.3228    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31  5  1  0
 23  7  2  0
 31 24  1  0
 19 12  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 25 44  1  0
 27 45  1  0
 29 46  1  0
 30 47  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₁₆O₉

Average Mass

424.3610 Da

Monoisotopic Mass

424.07943 Da

IUPAC Name

2-{3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-1H,6H-pyrano[4,3-c]isochromen-6-yl}acetic acid

Traditional Name

{3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1OC2=C(C(=O)OC(C=CC3=CC(O)=C(O)C=C3)=C2)C2=CC(O)=C(O)C=C12

InChI Identifier

InChI=1S/C22H16O9/c23-14-4-2-10(5-15(14)24)1-3-11-6-19-21(22(29)30-11)13-8-17(26)16(25)7-12(13)18(31-19)9-20(27)28/h1-8,18,23-26H,9H2,(H,27,28)

InChI Key

ZWCIXZKNLVQESJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, 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, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, 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
Sanghuangporus baumii	Linigton's dataset	21531558

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3	ALOGPS
logP	2.62	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.13 m³·mol⁻¹	ChemAxon
Polarizability	42.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wu CS, Lin ZM, Wang LN, Guo DX, Wang SQ, Liu YQ, Yuan HQ, Lou HX: Phenolic compounds with NF-kappaB inhibitory effects from the fungus Phellinus baumii. Bioorg Med Chem Lett. 2011 Jun 1;21(11):3261-7. doi: 10.1016/j.bmcl.2011.04.025. Epub 2011 Apr 13. [PubMed:21531558 ]

Showing NP-Card for Phellibaumins B (NP0043945)

MOL for NP0043945 (Phellibaumins B)

3D MOL for NP0043945 (Phellibaumins B)

3D SDF for NP0043945 (Phellibaumins B)

3D-SDF for NP0043945 (Phellibaumins B)

PDB for NP0043945 (Phellibaumins B)

3D PDB for NP0043945 (Phellibaumins B)

SMILES for NP0043945 (Phellibaumins B)

INCHI for NP0043945 (Phellibaumins B)

Structure for NP0043945 (Phellibaumins B)

3D Structure for NP0043945 (Phellibaumins B)