NP-MRD: Showing NP-Card for Carbonarin I (NP0014142)

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Record Information

Version

2.0

Created at

2021-01-05 23:23:27 UTC

Updated at

2021-07-15 17:16:29 UTC

NP-MRD ID

NP0014142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carbonarin I

Provided By

NPAtlas

Description

Carbonarin I is found in Aspergillus. Carbonarin I was first documented in 2015 (PMID: 25944531). Based on a literature review very few articles have been published on Carbonarin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107003D          

 76 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 16 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 13 37  1  0
 37 38  2  0
 12 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  1
 40 43  1  0
 43 44  1  0
 44 45  2  0
 38  3  1  0
 37  8  1  0
 44 11  1  0
 35 14  1  0
 31 17  1  0
 28 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
 10 53  1  0
 15 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 33 67  1  0
 34 68  1  0
 36 69  1  0
 38 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 43 76  1  0
M  END


  Mrv1652307042107003D          

 76 81  0  0  0  0            999 V2000
    0.3536    3.1800   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    3.7940   -1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    3.0494   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    3.6871   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    2.9928    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    3.7179    0.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    5.0897    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    1.6432    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    0.9431    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024    1.4780    1.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -0.4416    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.0752    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.3628    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.1203   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -1.2886    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -2.0067   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -2.1588    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -2.0338    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.6878   -0.8697 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0441   -0.5148   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -0.7014   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985    0.3618   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    1.6373   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    2.7236   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    1.8403   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    3.1069   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    3.3791   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.7472   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -2.2898    1.6348 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5302   -2.5860    2.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176   -2.5110    2.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -2.7184    2.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -2.5791   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -2.4233   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -1.7010   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -1.5305   -2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949    0.9821   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    1.6921   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -2.4441    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -3.2939    1.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8627   -3.6570    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -4.4845    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -2.6523    2.6481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1677   -1.2120    2.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1738   -0.6281    2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    2.5092   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    3.9108   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.5008   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    4.7536   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529    5.4081    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273    5.3414   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772    5.6681    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    2.3758    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -0.8279    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592   -2.5642   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.4457   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -1.6922   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2457    0.2701   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894    2.5888   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    3.2718   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    4.4266   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    2.7062   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.8694   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -3.1543    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -1.4097    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323   -2.8034    3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1705   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -2.8628   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.9194   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    1.1707   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -4.6969    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -3.6671   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -2.9452    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -4.6323    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415   -3.1481    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -2.7745    3.6575 H   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  2  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
  5  8  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 16 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  2  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38  3  1  0  0  0  0
 37  8  1  0  0  0  0
 44 11  1  0  0  0  0
 35 14  1  0  0  0  0
 31 17  1  0  0  0  0
 28 20  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
 10 53  1  0  0  0  0
 15 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 36 69  1  0  0  0  0
 38 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 42 74  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])C1=C(C(=O)N([H])C1([H])[H])C1=C([H])C([H])=C(O[H])C(=C1[H])C1=C2O[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C2=C(O[H])C2=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H31NO10/c1-34(41)14-24(38)30-31(39)29-21(12-19(42-2)13-26(29)44-4)28(32(30)45-34)20-11-17(6-8-22(20)36)27-18(15-35-33(27)40)9-16-5-7-23(37)25(10-16)43-3/h5-8,10-13,36-37,39,41H,9,14-15H2,1-4H3,(H,35,40)/t34-/m1/s1

> <INCHI_KEY>
QCASCFJHZCUOGX-UHFFFAOYSA-N

> <FORMULA>
C34H31NO10

> <MOLECULAR_WEIGHT>
613.619

> <EXACT_MASS>
613.194796202

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
64.03526612592272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[(2R)-2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-2H,3H,4H-naphtho[2,3-b]pyran-10-yl]-4-hydroxyphenyl}-4-[(4-hydroxy-3-methoxyphenyl)methyl]-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.189092508666667

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.702565919588663

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.930289022448928

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6003268247498447

> <JCHEM_POLAR_SURFACE_AREA>
164.01

> <JCHEM_REFRACTIVITY>
164.60400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[(2R)-2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-naphtho[2,3-b]pyran-10-yl]-4-hydroxyphenyl}-4-[(4-hydroxy-3-methoxyphenyl)methyl]-1,5-dihydropyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    0.3536    3.1800   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    3.7940   -1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    3.0494   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    3.6871   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    2.9928    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    3.7179    0.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    5.0897    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    1.6432    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    0.9431    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024    1.4780    1.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -0.4416    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.0752    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.3628    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.1203   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -1.2886    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -2.0067   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -2.1588    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -2.0338    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.6878   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0441   -0.5148   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -0.7014   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985    0.3618   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    1.6373   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    2.7236   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    1.8403   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    3.1069   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    3.3791   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.7472   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -2.2898    1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -2.5860    2.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176   -2.5110    2.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -2.7184    2.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -2.5791   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -2.4233   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -1.7010   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -1.5305   -2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949    0.9821   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    1.6921   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -2.4441    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -3.2939    1.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8627   -3.6570    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -4.4845    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -2.6523    2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -1.2120    2.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1738   -0.6281    2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    2.5092   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    3.9108   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.5008   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    4.7536   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529    5.4081    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273    5.3414   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772    5.6681    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    2.3758    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -0.8279    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592   -2.5642   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.4457   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -1.6922   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2457    0.2701   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894    2.5888   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    3.2718   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    4.4266   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    2.7062   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.8694   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -3.1543    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -1.4097    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323   -2.8034    3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1705   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -2.8628   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.9194   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    1.1707   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -4.6969    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -3.6671   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -2.9452    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -4.6323    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415   -3.1481    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -2.7745    3.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
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 17 18  2  0
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 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 18 29  1  0
 29 30  1  0
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 31 32  2  0
 16 33  2  0
 33 34  1  0
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 13 37  1  0
 37 38  2  0
 12 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  1
 40 43  1  0
 43 44  1  0
 44 45  2  0
 38  3  1  0
 37  8  1  0
 44 11  1  0
 35 14  1  0
 31 17  1  0
 28 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
 10 53  1  0
 15 54  1  0
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 38 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 43 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.354   3.180  -2.378  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.768   3.794  -1.778  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.646   3.049  -1.012  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.727   3.687  -0.448  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.658   2.993   0.341  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.708   3.718   0.864  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.868   5.090   0.636  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.490   1.643   0.558  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.403   0.943   1.331  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.502   1.478   1.932  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.216  -0.442   1.539  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.166  -1.075   0.995  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.265  -0.363   0.226  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.154  -1.120  -0.338  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.016  -1.289   0.365  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.108  -2.007  -0.097  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.287  -2.159   0.742  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.549  -2.034   0.443  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.154  -1.688  -0.870  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.044  -0.515  -0.725  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.363  -0.701  -0.403  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.199   0.362  -0.264  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.697   1.637  -0.454  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.537   2.724  -0.316  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.375   1.840  -0.778  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.899   3.107  -0.961  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.559   3.379  -1.294  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.541   0.747  -0.914  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.410  -2.290   1.635  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.530  -2.586   2.721  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.218  -2.511   2.185  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.179  -2.718   2.863  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.989  -2.579  -1.343  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.190  -2.423  -2.082  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.258  -1.701  -1.589  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.435  -1.531  -2.296  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.395   0.982  -0.010  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.500   1.692  -0.779  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.016  -2.444   1.223  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.075  -3.294   1.611  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.863  -3.657   0.350  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.502  -4.484   2.060  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.942  -2.652   2.648  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.168  -1.212   2.354  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.174  -0.628   2.797  0.00  0.00           O+0
HETATM   46  H   UNK     0       0.812   2.509  -1.600  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.076   3.911  -2.773  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.042   2.501  -3.216  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.882   4.754  -0.605  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.853   5.408   1.056  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.827   5.341  -0.433  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.077   5.668   1.178  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.825   2.376   1.931  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.079  -0.828   1.339  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.659  -2.564  -1.273  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.303  -1.446  -1.565  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.770  -1.692  -0.251  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.246   0.270  -0.012  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.489   2.589  -0.083  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.933   3.272  -0.367  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.501   4.427  -1.668  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.205   2.706  -2.105  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.480   0.869  -1.171  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.098  -3.154   1.474  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.011  -1.410   1.904  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.832  -2.803   3.680  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.780  -3.171  -1.785  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.293  -2.863  -3.050  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.591  -1.919  -3.211  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.673   1.171  -1.202  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.270  -4.697   0.500  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.138  -3.667  -0.480  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.682  -2.945   0.156  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.689  -4.632   1.516  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.941  -3.148   2.618  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.493  -2.775   3.658  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   50   51   52                                             
CONECT    8    5    9   37                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   53                                                       
CONECT   11    9   12   44                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18   31                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   55   56                                             
CONECT   20   19   21   28                                                  
CONECT   21   20   22   57                                                  
CONECT   22   21   23   58                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   59                                                       
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   60   61   62                                             
CONECT   28   25   20   63                                                  
CONECT   29   18   30   64   65                                             
CONECT   30   29   31   66                                                  
CONECT   31   30   32   17                                                  
CONECT   32   31                                                            
CONECT   33   16   34   67                                                  
CONECT   34   33   35   68                                                  
CONECT   35   34   36   14                                                  
CONECT   36   35   69                                                       
CONECT   37   13   38    8                                                  
CONECT   38   37    3   70                                                  
CONECT   39   12   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40   71   72   73                                             
CONECT   42   40   74                                                       
CONECT   43   40   44   75   76                                             
CONECT   44   43   45   11                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53   10                                                            
CONECT   54   15                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   36                                                            
CONECT   70   38                                                            
CONECT   71   41                                                            
CONECT   72   41                                                            
CONECT   73   41                                                            
CONECT   74   42                                                            
CONECT   75   43                                                            
CONECT   76   43                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
    0.3536    3.1800   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    3.7940   -1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    3.0494   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    3.6871   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    2.9928    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    3.7179    0.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    5.0897    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    1.6432    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    0.9431    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024    1.4780    1.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -0.4416    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.0752    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.3628    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.1203   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -1.2886    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -2.0067   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -2.1588    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -2.0338    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.6878   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0441   -0.5148   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -0.7014   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985    0.3618   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    1.6373   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    2.7236   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    1.8403   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    3.1069   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    3.3791   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.7472   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -2.2898    1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -2.5860    2.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176   -2.5110    2.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -2.7184    2.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -2.5791   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -2.4233   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -1.7010   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -1.5305   -2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949    0.9821   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    1.6921   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -2.4441    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -3.2939    1.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8627   -3.6570    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -4.4845    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -2.6523    2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -1.2120    2.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1738   -0.6281    2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    2.5092   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    3.9108   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.5008   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    4.7536   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529    5.4081    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273    5.3414   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772    5.6681    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    2.3758    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -0.8279    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592   -2.5642   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.4457   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -1.6922   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2457    0.2701   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894    2.5888   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    3.2718   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    4.4266   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    2.7062   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.8694   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -3.1543    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -1.4097    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323   -2.8034    3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1705   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -2.8628   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.9194   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    1.1707   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -4.6969    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -3.6671   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -2.9452    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -4.6323    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415   -3.1481    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -2.7745    3.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  1 48  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₃₁NO₁₀

Average Mass

613.6190 Da

Monoisotopic Mass

613.19480 Da

IUPAC Name

3-{3-[(2R)-2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-2H,3H,4H-naphtho[2,3-b]pyran-10-yl]-4-hydroxyphenyl}-4-[(4-hydroxy-3-methoxyphenyl)methyl]-2,5-dihydro-1H-pyrrol-2-one

Traditional Name

3-{3-[(2R)-2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-naphtho[2,3-b]pyran-10-yl]-4-hydroxyphenyl}-4-[(4-hydroxy-3-methoxyphenyl)methyl]-1,5-dihydropyrrol-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C2=C1)C1=C(O)C=CC(=C1)C1=C(CC2=CC(OC)=C(O)C=C2)CNC1=O

InChI Identifier

InChI=1S/C34H31NO10/c1-34(41)14-24(38)30-31(39)29-21(12-19(42-2)13-26(29)44-4)28(32(30)45-34)20-11-17(6-8-22(20)36)27-18(15-35-33(27)40)9-16-5-7-23(37)25(10-16)43-3/h5-8,10-13,36-37,39,41H,9,14-15H2,1-4H3,(H,35,40)

InChI Key

QCASCFJHZCUOGX-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
Aspergillus	NPAtlas	25944531

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	3.7	ALOGPS
logP	4.19	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	-0.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.01 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	164.6 m³·mol⁻¹	ChemAxon
Polarizability	64.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013175

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435491

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122372538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Petersen LM, Frisvad JC, Knudsen PB, Rohlfs M, Gotfredsen CH, Larsen TO: Induced sclerotium formation exposes new bioactive metabolites from Aspergillus sclerotiicarbonarius. J Antibiot (Tokyo). 2015 Oct;68(10):603-8. doi: 10.1038/ja.2015.40. Epub 2015 May 6. [PubMed:25944531 ]

Showing NP-Card for Carbonarin I (NP0014142)

MOL for NP0014142 (Carbonarin I)

3D MOL for NP0014142 (Carbonarin I)

3D SDF for NP0014142 (Carbonarin I)

3D-SDF for NP0014142 (Carbonarin I)

PDB for NP0014142 (Carbonarin I)

3D PDB for NP0014142 (Carbonarin I)

SMILES for NP0014142 (Carbonarin I)

INCHI for NP0014142 (Carbonarin I)

Structure for NP0014142 (Carbonarin I)

3D Structure for NP0014142 (Carbonarin I)