NP-MRD: Showing NP-Card for Phellibaumin A (NP0009988)

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Record Information

Version

2.0

Created at

2021-01-05 19:39:29 UTC

Updated at

2021-07-15 17:04:49 UTC

NP-MRD ID

NP0009988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phellibaumin A

Provided By

NPAtlas

Description

Phellibaumin A is found in Phellinus and Sanghuangporus baumii. Phellibaumin A was first documented in 2011 (PMID: 21531558). Based on a literature review very few articles have been published on Phellibaumin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242106543D          

 38 41  0  0  0  0            999 V2000
    2.3835    1.1754    2.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.7598    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    0.6571    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    0.2270    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    0.1506    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.2520   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -0.3292   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326    0.0263    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210   -0.0527    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278   -0.4950   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9889   -0.5807   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734   -0.8645   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188   -1.3082   -2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -0.7814   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.1183   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -0.0342   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -0.3012   -1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -0.0377   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -0.1223   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.2171   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    0.1112   -1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    0.6705    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160    1.0243    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    0.7671    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    0.4201    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.4194    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    0.4544    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.5515   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    0.3799    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310    0.2381    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4817   -0.3164    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -1.3736   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -1.0616   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.4729   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -0.4833   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -0.2257   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.9411    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    1.1230    2.0981 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  0  0  0  0
  5  6  2  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26  2  1  0  0  0  0
 14  7  1  0  0  0  0
 26 16  2  0  0  0  0
 25 18  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END

     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.3835    1.1754    2.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.7598    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    0.6571    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    0.2270    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    0.1506    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.2520   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -0.3292   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326    0.0263    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210   -0.0527    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278   -0.4950   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9889   -0.5807   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734   -0.8645   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188   -1.3082   -2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -0.7814   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.1183   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -0.0342   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -0.3012   -1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -0.0377   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -0.1223   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.2171   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    0.1112   -1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    0.6705    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160    1.0243    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    0.7671    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    0.4201    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.4194    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    0.4544    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.5515   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    0.3799    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310    0.2381    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4817   -0.3164    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -1.3736   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -1.0616   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.4729   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -0.4833   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -0.2257   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.9411    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    1.1230    2.0981 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  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 14  7  1  0
 26 16  2  0
 25 18  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 19 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
M  END

  Mrv1652306242106543D          

 38 41  0  0  0  0            999 V2000
    2.3835    1.1754    2.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.7598    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    0.6571    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    0.2270    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    0.1506    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.2520   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -0.3292   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326    0.0263    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210   -0.0527    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278   -0.4950   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9889   -0.5807   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734   -0.8645   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188   -1.3082   -2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -0.7814   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.1183   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -0.0342   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -0.3012   -1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -0.0377   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -0.1223   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.2171   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    0.1112   -1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    0.6705    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160    1.0243    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    0.7671    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    0.4201    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.4194    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    0.4544    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.5515   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    0.3799    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310    0.2381    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4817   -0.3164    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -1.3736   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -1.0616   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.4729   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -0.4833   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -0.2257   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.9411    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    1.1230    2.0981 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  0  0  0  0
  5  6  2  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26  2  1  0  0  0  0
 14  7  1  0  0  0  0
 26 16  2  0  0  0  0
 25 18  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])C3=C(C4=C([H])C(O[H])=C(O[H])C([H])=C4O3)C(=O)O2)C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O7/c20-12-4-2-9(5-13(12)21)1-3-10-6-17-18(19(24)25-10)11-7-14(22)15(23)8-16(11)26-17/h1-8,20-23H/b3-1+

> <INCHI_KEY>
RXORBHSDVJWVOW-HNQUOIGGSA-N

> <FORMULA>
C19H12O7

> <MOLECULAR_WEIGHT>
352.298

> <EXACT_MASS>
352.058302726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08140966910625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-11,12-dihydroxy-4,8-dioxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),5,9,11-pentaen-3-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.0979071149999995

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.288804176302548

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.257703577729355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0472767635087097

> <JCHEM_POLAR_SURFACE_AREA>
120.36000000000001

> <JCHEM_REFRACTIVITY>
94.12989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-11,12-dihydroxy-4,8-dioxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),5,9,11-pentaen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.3835    1.1754    2.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.7598    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    0.6571    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    0.2270    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    0.1506    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.2520   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -0.3292   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326    0.0263    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210   -0.0527    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278   -0.4950   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9889   -0.5807   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734   -0.8645   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188   -1.3082   -2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -0.7814   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.1183   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -0.0342   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -0.3012   -1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -0.0377   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -0.1223   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.2171   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    0.1112   -1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    0.6705    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160    1.0243    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    0.7671    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    0.4201    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.4194    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    0.4544    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.5515   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    0.3799    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310    0.2381    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4817   -0.3164    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -1.3736   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -1.0616   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.4729   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -0.4833   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -0.2257   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.9411    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    1.1230    2.0981 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  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 14  7  1  0
 26 16  2  0
 25 18  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 19 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  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       2.384   1.175   2.762  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.819   0.760   1.718  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.512   0.657   1.701  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.165   0.227   0.639  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.642   0.151   0.731  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.413  -0.252  -0.234  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.865  -0.329  -0.150  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.533   0.026   0.981  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.921  -0.053   1.046  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.628  -0.495  -0.043  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.989  -0.581  -0.001  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.973  -0.865  -1.210  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.719  -1.308  -2.295  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.605  -0.781  -1.260  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.547  -0.118  -0.472  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.923  -0.034  -0.521  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.830  -0.301  -1.454  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.036  -0.038  -0.967  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.318  -0.122  -1.468  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.447   0.217  -0.753  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.735   0.111  -1.314  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.291   0.671   0.545  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.416   1.024   1.301  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.014   0.767   1.079  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.904   0.420   0.339  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.563   0.419   0.614  0.00  0.00           C+0
HETATM   27  H   UNK     0      -2.103   0.454   1.675  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.911  -0.552  -1.174  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.048   0.380   1.868  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.431   0.238   1.964  0.00  0.00           H+0
HETATM   31  H   UNK     0      -8.482  -0.316   0.839  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.728  -1.374  -2.269  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.065  -1.062  -2.154  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.057  -0.473  -1.361  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.413  -0.483  -2.495  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.790  -0.226  -2.266  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.331   0.941   0.880  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.891   1.123   2.098  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   31                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12   32                                                       
CONECT   14   12    7   33                                                  
CONECT   15    4   16   34                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   35                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   36                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22   37                                                       
CONECT   24   22   25   38                                                  
CONECT   25   24   26   18                                                  
CONECT   26   25    2   16                                                  
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   11                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   19                                                            
CONECT   36   21                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

RDKit          3D

38 41  0  0  0  0  0  0  0  0999 V2000
    2.3835    1.1754    2.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.7598    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    0.6571    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    0.2270    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    0.1506    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.2520   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -0.3292   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326    0.0263    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210   -0.0527    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278   -0.4950   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9889   -0.5807   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734   -0.8645   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188   -1.3082   -2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -0.7814   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.1183   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -0.0342   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -0.3012   -1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -0.0377   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -0.1223   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.2171   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    0.1112   -1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    0.6705    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160    1.0243    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    0.7671    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    0.4201    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.4194    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    0.4544    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.5515   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    0.3799    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310    0.2381    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4817   -0.3164    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -1.3736   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -1.0616   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.4729   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -0.4833   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -0.2257   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.9411    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    1.1230    2.0981 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  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 14  7  1  0
 26 16  2  0
 25 18  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 19 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₁₂O₇

Average Mass

352.2980 Da

Monoisotopic Mass

352.05830 Da

IUPAC Name

5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-11,12-dihydroxy-4,8-dioxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),5,9,11-pentaen-3-one

Traditional Name

5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-11,12-dihydroxy-4,8-dioxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),5,9,11-pentaen-3-one

CAS Registry Number

Not Available

SMILES

OC1=C(O)C=C(\C=C\C2=CC3=C(C4=CC(O)=C(O)C=C4O3)C(=O)O2)C=C1

InChI Identifier

InChI=1S/C19H12O7/c20-12-4-2-9(5-13(12)21)1-3-10-6-17-18(19(24)25-10)11-7-14(22)15(23)8-16(11)26-17/h1-8,20-23H/b3-1+

InChI Key

RXORBHSDVJWVOW-HNQUOIGGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Acetone-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, 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
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone, 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
Phellinus	NPAtlas	21531558
Sanghuangporus baumii	LOTUS Database	35616633

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	3.3	ALOGPS
logP	3.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.13 m³·mol⁻¹	ChemAxon
Polarizability	36.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007722

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26339464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54581651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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 Phellibaumin A (NP0009988)

MOL for NP0009988 (Phellibaumin A)

3D MOL for NP0009988 (Phellibaumin A)

3D SDF for NP0009988 (Phellibaumin A)

3D-SDF for NP0009988 (Phellibaumin A)

PDB for NP0009988 (Phellibaumin A)

3D PDB for NP0009988 (Phellibaumin A)

SMILES for NP0009988 (Phellibaumin A)

INCHI for NP0009988 (Phellibaumin A)

Structure for NP0009988 (Phellibaumin A)

3D Structure for NP0009988 (Phellibaumin A)