NP-MRD: Showing NP-Card for Aspergilone B (NP0009679)

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Record Information

Version

2.0

Created at

2021-01-05 19:16:31 UTC

Updated at

2021-07-15 17:03:57 UTC

NP-MRD ID

NP0009679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspergilone B

Provided By

NPAtlas

Description

Aspergilone B is found in Aspergillus sp. and Spiciferinone. Aspergilone B was first documented in 2011 (PMID: 21194945). Based on a literature review very few articles have been published on Aspergilone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120343D          

 85 90  0  0  0  0            999 V2000
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    2.5115   -3.8473   -1.7833 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -2.9217    1.8223   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    2.9455   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    4.6948    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    5.8335    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    4.9291    4.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    2.8089    4.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    1.6299    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.2189    2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -3.8818    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -4.9055    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414   -5.0536   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506   -3.7696    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -1.7729   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -3.5242   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027   -3.6954   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -2.1577   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.0090   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -0.4549   -3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.4675   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 13 44  1  0
 44 45  2  0
 44  2  1  0
  9  3  1  0
 20 15  1  0
 42 22  1  0
 29 24  1  0
 39 32  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  7 50  1  1
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  1
 10 55  1  0
 10 56  1  0
 10 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 33 74  1  0
 35 75  1  6
 36 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
M  END


  Mrv1652307012120343D          

 85 90  0  0  0  0            999 V2000
    2.2267   -1.9237    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.1655    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -1.8566   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -1.1687   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.9167   -2.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -3.3049   -2.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -3.8473   -1.7833 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9320   -3.3540   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -3.3382   -0.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4228   -3.7390   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    0.2547   -1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    0.8303   -2.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    1.0899   -0.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8477    2.1117   -0.7973 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0448    3.1112    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    4.2949    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    5.3042    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    5.2082    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    4.0593    2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    3.0464    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    1.8184   -0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8507    1.1526   -0.3375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9197    2.2970   -0.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6899    3.0772    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    4.2589    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    4.9042    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    4.3995    3.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    3.2207    3.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    2.5480    2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    0.2417    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.3335    1.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -0.8534    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.5155    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -2.5780    1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -3.3382    0.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3790   -4.3177    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -2.3129   -0.5964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2235   -2.8948   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -1.2659   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.5946   -1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -0.9656   -3.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    0.5297   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.0133   -2.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.2713    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.8353    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -2.5143    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.2900    2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -2.6767    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -1.4306   -3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -4.9467   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -2.7648   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -2.7206   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -4.1873   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -3.7615    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -4.5665    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -4.0389   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -2.8920   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    2.5885   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    1.5542   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    4.4250   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    6.1837    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    6.0223    2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    4.0309    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    2.2044    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    2.5097    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    2.5574   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    1.8223   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    2.9455   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    4.6948    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    5.8335    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    4.9291    4.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    2.8089    4.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    1.6299    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.2189    2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -3.8818    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -4.9055    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414   -5.0536   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506   -3.7696    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -1.7729   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -3.5242   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027   -3.6954   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -2.1577   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.0090   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -0.4549   -3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.4675   -3.8118 H   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 13 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44  2  1  0  0  0  0
  9  3  1  0  0  0  0
 20 15  1  0  0  0  0
 42 22  1  0  0  0  0
 29 24  1  0  0  0  0
 39 32  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
  5 49  1  0  0  0  0
  7 50  1  1  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  1  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 33 74  1  0  0  0  0
 35 75  1  6  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  1  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C(=O)[C@@](C(=O)C(=C2[C@@]([H])(C([H])([H])[H])[C@@]([H])(O1)C([H])([H])[H])C([H])([H])[H])(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@@]1(C(=O)C2=C([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C2=C(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H40O6/c1-22-26(5)44-19-30-32(22)24(3)34(40)38(36(30)42,17-28-13-9-7-10-14-28)21-39(18-29-15-11-8-12-16-29)35(41)25(4)33-23(2)27(6)45-20-31(33)37(39)43/h7-16,19-20,22-23,26-27H,17-18,21H2,1-6H3/t22-,23-,26-,27-,38-,39-/m0/s1

> <INCHI_KEY>
ZABFMNJNXWCHSA-KSGLQAFKSA-N

> <FORMULA>
C39H40O6

> <MOLECULAR_WEIGHT>
604.743

> <EXACT_MASS>
604.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.45961769239995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,7S)-7-benzyl-7-{[(3S,4R,7S)-7-benzyl-3,4,5-trimethyl-6,8-dioxo-4,6,7,8-tetrahydro-3H-2-benzopyran-7-yl]methyl}-3,4,5-trimethyl-4,6,7,8-tetrahydro-3H-2-benzopyran-6,8-dione

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
7.925219247666666

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.475357904586392

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
175.01700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,7S)-7-benzyl-7-{[(3S,4R,7S)-7-benzyl-3,4,5-trimethyl-6,8-dioxo-3,4-dihydro-2-benzopyran-7-yl]methyl}-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
    2.2267   -1.9237    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.1655    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -1.8566   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -1.1687   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.9167   -2.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -3.3049   -2.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -3.8473   -1.7833 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9320   -3.3540   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -3.3382   -0.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4228   -3.7390   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    0.2547   -1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    0.8303   -2.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    1.0899   -0.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8477    2.1117   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    3.1112    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    4.2949    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    5.3042    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    5.2082    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    4.0593    2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    3.0464    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    1.8184   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    1.1526   -0.3375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9197    2.2970   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    3.0772    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    4.2589    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    4.9042    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    4.3995    3.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    3.2207    3.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    2.5480    2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    0.2417    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.3335    1.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -0.8534    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.5155    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -2.5780    1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -3.3382    0.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3790   -4.3177    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -2.3129   -0.5964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2235   -2.8948   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -1.2659   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.5946   -1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -0.9656   -3.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    0.5297   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.0133   -2.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.2713    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.8353    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -2.5143    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.2900    2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -2.6767    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -1.4306   -3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -4.9467   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -2.7648   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -2.7206   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -4.1873   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -3.7615    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -4.5665    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -4.0389   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -2.8920   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    2.5885   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    1.5542   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    4.4250   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    6.1837    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    6.0223    2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    4.0309    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    2.2044    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    2.5097    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    2.5574   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    1.8223   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    2.9455   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    4.6948    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    5.8335    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    4.9291    4.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    2.8089    4.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    1.6299    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.2189    2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -3.8818    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -4.9055    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414   -5.0536   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506   -3.7696    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -1.7729   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -3.5242   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027   -3.6954   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -2.1577   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.0090   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -0.4549   -3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.4675   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 13 44  1  0
 44 45  2  0
 44  2  1  0
  9  3  1  0
 20 15  1  0
 42 22  1  0
 29 24  1  0
 39 32  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  7 50  1  1
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  1
 10 55  1  0
 10 56  1  0
 10 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 33 74  1  0
 35 75  1  6
 36 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.227  -1.924   1.868  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.094  -1.165   0.609  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.939  -1.857  -0.520  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.805  -1.169  -1.798  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.682  -1.917  -2.894  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.683  -3.305  -2.837  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.511  -3.847  -1.783  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.932  -3.354  -1.920  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.895  -3.338  -0.509  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.423  -3.739  -0.567  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.845   0.255  -1.827  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.003   0.830  -2.937  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.713   1.090  -0.597  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.848   2.112  -0.797  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.045   3.111   0.227  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.295   4.295   0.210  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.430   5.304   1.105  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.349   5.208   2.113  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.123   4.059   2.181  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.974   3.046   1.266  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.451   1.818  -0.431  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.851   1.153  -0.338  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.920   2.297  -0.160  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.690   3.077   1.060  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.983   4.259   1.132  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.817   4.904   2.334  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.351   4.399   3.521  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.053   3.221   3.425  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.238   2.548   2.237  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.049   0.242   0.778  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.443   0.334   1.878  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.001  -0.853   0.656  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.348  -1.516   1.777  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.254  -2.578   1.706  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.239  -3.338   0.466  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.379  -4.318   0.607  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.584  -2.313  -0.596  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.223  -2.895  -1.770  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.589  -1.266  -0.637  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.216  -0.595  -1.735  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.767  -0.966  -3.069  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.310   0.530  -1.597  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.886   1.013  -2.723  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.102   0.271   0.587  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.473   0.835   1.676  0.00  0.00           O+0
HETATM   46  H   UNK     0       3.162  -2.514   1.810  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.205  -1.290   2.763  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.410  -2.677   1.995  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.579  -1.431  -3.841  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.535  -4.947  -1.842  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.215  -2.765  -1.017  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.080  -2.721  -2.818  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.659  -4.187  -2.010  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.381  -3.761   0.396  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.230  -4.566   0.148  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.112  -4.039  -1.585  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.222  -2.892  -0.273  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.701   2.588  -1.822  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.815   1.554  -0.933  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.575   4.425  -0.583  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.810   6.184   1.019  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.437   6.022   2.811  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.839   4.031   2.999  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.638   2.204   1.373  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.592   2.510   0.455  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.362   2.557  -1.299  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.922   1.822  -0.212  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.751   2.946  -1.030  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.568   4.695   0.238  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.265   5.833   2.412  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.208   4.929   4.471  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.478   2.809   4.330  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.807   1.630   2.237  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.927  -1.219   2.700  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.321  -3.882   0.316  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.299  -4.906   1.556  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.441  -5.054  -0.211  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.351  -3.770   0.657  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.476  -1.773  -0.066  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.114  -3.524  -1.342  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.703  -3.695  -2.320  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.776  -2.158  -2.347  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.640  -2.009  -3.357  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.690  -0.455  -3.342  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.029  -0.468  -3.812  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   50                                             
CONECT    8    7   51   52   53                                             
CONECT    9    7   10    3   54                                             
CONECT   10    9   55   56   57                                             
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21   44                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   20                                                  
CONECT   16   15   17   60                                                  
CONECT   17   16   18   61                                                  
CONECT   18   17   19   62                                                  
CONECT   19   18   20   63                                                  
CONECT   20   19   15   64                                                  
CONECT   21   13   22   65   66                                             
CONECT   22   21   23   30   42                                             
CONECT   23   22   24   67   68                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   69                                                  
CONECT   26   25   27   70                                                  
CONECT   27   26   28   71                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28   24   73                                                  
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34   74                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   75                                             
CONECT   36   35   76   77   78                                             
CONECT   37   35   38   39   79                                             
CONECT   38   37   80   81   82                                             
CONECT   39   37   40   32                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   83   84   85                                             
CONECT   42   40   43   22                                                  
CONECT   43   42                                                            
CONECT   44   13   45    2                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   33                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  180    0
END

RDKit          3D

85 90  0  0  0  0  0  0  0  0999 V2000
    2.2267   -1.9237    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8049   -1.1687   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8445    0.2547   -1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    0.8303   -2.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    1.0899   -0.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8477    2.1117   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    3.1112    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4304    5.3042    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8392    4.0309    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5921    2.5097    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    2.5574   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    1.8223   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    2.9455   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₉H₄₀O₆

Average Mass

604.7430 Da

Monoisotopic Mass

604.28249 Da

IUPAC Name

(3S,4R,7S)-7-benzyl-7-{[(3S,4R,7S)-7-benzyl-3,4,5-trimethyl-6,8-dioxo-4,6,7,8-tetrahydro-3H-2-benzopyran-7-yl]methyl}-3,4,5-trimethyl-4,6,7,8-tetrahydro-3H-2-benzopyran-6,8-dione

Traditional Name

(3S,4R,7S)-7-benzyl-7-{[(3S,4R,7S)-7-benzyl-3,4,5-trimethyl-6,8-dioxo-3,4-dihydro-2-benzopyran-7-yl]methyl}-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-6,8-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1OC=C2C(=O)[C@@](CC3=CC=CC=C3)(C[C@@]3(CC4=CC=CC=C4)C(=O)C(C)=C4[C@@H](C)[C@H](C)OC=C4C3=O)C(=O)C(C)=C2[C@H]1C

InChI Identifier

InChI=1S/C39H40O6/c1-22-26(5)44-19-30-32(22)24(3)34(40)38(36(30)42,17-28-13-9-7-10-14-28)21-39(18-29-15-11-8-12-16-29)35(41)25(4)33-23(2)27(6)45-20-31(33)37(39)43/h7-16,19-20,22-23,26-27H,17-18,21H2,1-6H3/t22-,23-,26-,27-,38-,39-/m0/s1

InChI Key

ZABFMNJNXWCHSA-KSGLQAFKSA-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 sp.	NPAtlas	21194945
Spiciferinone	-	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Aspergillus sp. AJ-2008001	KNApSAcK Database	22123792

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	5.98	ALOGPS
logP	7.93	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	175.02 m³·mol⁻¹	ChemAxon
Polarizability	64.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009560

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00052836

Chemspider ID

26380007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53316778

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shao CL, Wang CY, Wei MY, Gu YC, She ZG, Qian PY, Lin YC: Aspergilones A and B, two benzylazaphilones with an unprecedented carbon skeleton from the gorgonian-derived fungus Aspergillus sp. Bioorg Med Chem Lett. 2011 Jan 15;21(2):690-3. doi: 10.1016/j.bmcl.2010.12.005. Epub 2010 Dec 7. [PubMed:21194945 ]

Showing NP-Card for Aspergilone B (NP0009679)

MOL for NP0009679 (Aspergilone B)

3D MOL for NP0009679 (Aspergilone B)

3D SDF for NP0009679 (Aspergilone B)

3D-SDF for NP0009679 (Aspergilone B)

PDB for NP0009679 (Aspergilone B)

3D PDB for NP0009679 (Aspergilone B)

SMILES for NP0009679 (Aspergilone B)

INCHI for NP0009679 (Aspergilone B)

Structure for NP0009679 (Aspergilone B)

3D Structure for NP0009679 (Aspergilone B)