NP-MRD: Showing NP-Card for methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate (NP0314779)

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Record Information

Version

2.0

Created at

2022-09-11 13:04:14 UTC

Updated at

2022-09-11 13:04:14 UTC

NP-MRD ID

NP0314779

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate

Description

Orbiocrellone D belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate is found in Orbiocrella petchii. Based on a literature review very few articles have been published on Orbiocrellone D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112215042D          

 48 51  0  0  1  0            999 V2000
   -1.2148   -5.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -4.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -5.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -6.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -5.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6430   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -4.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3575   -4.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -5.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3542   -4.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -3.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -4.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -5.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -7.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -6.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -7.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -8.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -9.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774  -10.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596  -10.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077   -9.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202   -9.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4505   -8.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024  -10.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721  -10.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306  -11.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542  -11.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0489  -12.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970  -11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095  -11.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0148  -10.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -9.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630   -9.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576   -9.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8879   -9.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -8.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -7.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185   -7.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -8.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -5.3830    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  6  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 34 35  2  0  0  0  0
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 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 44  2  0  0  0  0
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 46  2  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
 19 48  1  0  0  0  0
 10 48  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
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    6.5780    0.8713    3.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -0.1671    2.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    0.0124    2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -1.3561    2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -1.1112    1.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    0.0420    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807   -0.9304    0.3963 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0949   -1.5236   -1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4949    1.9381   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    2.1483   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    1.2052   -1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    1.4810   -2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    2.4201   -3.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    2.6777   -3.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    1.9557   -3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    2.2333   -3.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386    0.9789   -2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    0.2054   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2990    0.1366   -2.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751   -0.5027   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2472   -1.7806   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4106   -2.3886   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819   -2.5116    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597   -2.0003    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0345   -2.8025    2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -0.7707    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800   -0.2453    3.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499    0.0259    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    1.3531    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    2.1504    0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5429   -1.0075   -2.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8673    2.9262    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.5757    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2775    0.1343    3.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -1.8264    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  3  5  1  0
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  6  8  1  0
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  8 10  1  0
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 14 62  1  0
M  END


  Mrv1652309112215042D          

 48 51  0  0  1  0            999 V2000
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   -0.5004   -4.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9286   -4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -5.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6430   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -4.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3575   -4.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -5.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3542   -4.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -3.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5417   -5.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -7.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -6.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -7.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -8.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -9.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774  -10.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596  -10.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077   -9.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202   -9.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4505   -8.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024  -10.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721  -10.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306  -11.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542  -11.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667  -11.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489  -12.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970  -11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095  -11.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0148  -10.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -9.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630   -9.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576   -9.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8879   -9.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -8.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -7.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185   -7.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -8.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -5.3830    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  6  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  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  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  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  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 44  2  0  0  0  0
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 46  2  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
 19 48  1  0  0  0  0
 10 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@H](C)[C@H](O)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=CC=C(O)C(C(=O)C2=C(O)C=C(C)C(O)=C2C(=O)OC)=C1O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H32O15/c1-13-10-18(35)23(25(26(13)38)31(43)46-4)29(41)24-17(34)8-6-15(28(24)40)16-7-9-20-22(27(16)39)19(36)12-33(48-20,32(44)47-5)30(42)14(2)11-21(37)45-3/h6-10,14,30,34-35,38-40,42H,11-12H2,1-5H3/t14-,30+,33-/m1/s1

> <INCHI_KEY>
DDTYBDOHUNNRFK-MEGFQPLISA-N

> <FORMULA>
C33H32O15

> <MOLECULAR_WEIGHT>
668.604

> <EXACT_MASS>
668.17412033

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
65.18521658036558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1S,2R)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate

> <JCHEM_LOGP>
6.463194745666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.4046787772043094

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.557053414592509

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623913449687675

> <JCHEM_POLAR_SURFACE_AREA>
243.64999999999992

> <JCHEM_REFRACTIVITY>
165.05290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1S,2R)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3H-1-benzopyran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.268  -9.781   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.934  -9.011   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.400  -9.781   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.400 -11.321   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.733  -9.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.067  -9.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.067 -11.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.401  -9.011   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.401  -7.471   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.734  -9.781   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.261  -8.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.271  -7.154   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.778  -8.066   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.304  -6.619   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.744 -10.961   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.271 -12.408   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.281 -13.587   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.788 -12.675   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.778 -11.495   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.294 -11.763   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.821 -13.210   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.831 -14.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.358 -15.837   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.368 -17.016   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.895 -18.464   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.411 -18.731   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.938 -20.178   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.401 -17.551   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.918 -17.819   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.908 -16.639   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.444 -19.266   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.455 -20.446   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.070 -21.121   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.981 -21.893   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.498 -22.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.025 -23.607   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.488 -20.980   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.004 -21.248   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.961 -19.533   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.951 -18.354   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.424 -16.906   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.468 -18.621   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.457 -17.441   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.874 -16.104   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.864 -14.924   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.315 -14.122   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.325 -15.302   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.251 -10.048   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15   48                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   46                                                  
CONECT   19   18   20   48                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24   44                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   44                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   31   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   28   23   45                                                  
CONECT   45   44                                                            
CONECT   46   22   18   47                                                  
CONECT   47   46                                                            
CONECT   48   19   10                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₂O₁₅

Average Mass

668.6040 Da

Monoisotopic Mass

668.17412 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@H](C)[C@H](O)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=CC=C(O)C(C(=O)C2=C(O)C=C(C)C(O)=C2C(=O)OC)=C1O)C(=O)OC

InChI Identifier

InChI=1S/C33H32O15/c1-13-10-18(35)23(25(26(13)38)31(43)46-4)29(41)24-17(34)8-6-15(28(24)40)16-7-9-20-22(27(16)39)19(36)12-33(48-20,32(44)47-5)30(42)14(2)11-21(37)45-3/h6-10,14,30,34-35,38-40,42H,11-12H2,1-5H3/t14-,30+,33-/m1/s1

InChI Key

DDTYBDOHUNNRFK-MEGFQPLISA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Orbiocrella petchii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Chromone
1-benzopyran
Salicylic acid or derivatives
Benzopyran
Chromane
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Resorcinol
O-cresol
M-cresol
Hydroquinone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid methyl ester
Toluene
Phenol
Fatty acid ester
Beta-hydroxy acid
Alkyl aryl ether
Fatty acyl
Hydroxy acid
Vinylogous acid
Methyl ester
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682253

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate (NP0314779)

MOL for NP0314779 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate)

3D MOL for NP0314779 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate)

3D SDF for NP0314779 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate)

3D-SDF for NP0314779 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate)

PDB for NP0314779 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate)

3D PDB for NP0314779 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate)

SMILES for NP0314779 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate)

INCHI for NP0314779 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate)

Structure for NP0314779 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate)

3D Structure for NP0314779 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(1s,2r)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3h-1-benzopyran-2-carboxylate)