NP-MRD: Showing NP-Card for methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate (NP0170542)

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Record Information

Version

2.0

Created at

2022-09-03 06:43:38 UTC

Updated at

2022-09-03 06:43:38 UTC

NP-MRD ID

NP0170542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate

Description

Methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Based on a literature review very few articles have been published on methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032208432D          

 60 66  0  0  0  0            999 V2000
    0.8316    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    0.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    1.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772   -0.0982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   -1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    0.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -0.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -2.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -2.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    0.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    2.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    2.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    2.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828    3.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245   -0.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1973   -3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -3.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -2.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -3.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -1.8187    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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  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
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 10 32  1  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
 34 36  1  0  0  0  0
 36 37  2  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
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  2  0  0  0  0
  8 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 47 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  8 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
  6 60  1  0  0  0  0
M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
   -5.2433    6.1027    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    5.4355    0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    4.0472    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3132    3.4737    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    3.3513   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    1.8773   -0.4921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4686    1.2215    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -0.2942    0.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4899   -0.7577   -0.8062 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -0.6874   -1.1284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1023    0.6221   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    0.6228   -0.3636 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9137    1.9038   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    2.0663   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    1.0012   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    1.1233    0.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3640    1.3169   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5659    1.3066    0.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6351    1.8405   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3672    2.2099   -1.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9431    1.9507   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9794    2.4691   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928   -0.1421    0.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5862   -0.7538   -0.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0429   -1.6634   -0.3747 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7871   -3.5850   -1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8845   -5.8559   -1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -5.3317   -3.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -4.3660   -4.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -3.0354   -4.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -2.6484   -2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -1.2381   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.4771   -3.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -1.0854    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -1.9225    2.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.9063    2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -1.2911    4.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -1.1262    5.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9101   -0.5303    0.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1485   -1.8747   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    0.2420   -1.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4155    0.0021   -1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    1.6160   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    6.6117    2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8101    6.8953    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641    5.4176    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    3.6318   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    3.7703   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    1.4025   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.5372    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.4140    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    0.8939   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    1.4990   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2953    2.7931   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5245    3.1027   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7181   -2.4362    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59102  1  0
 59103  1  0
 59104  1  0
M  END


  Mrv1652309032208432D          

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M  END
> <DATABASE_ID>
NP0170542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1CC2(SC34CC(CCOC5OC(C(O)C(O)C5O)C(=O)OC)OC(C)C3(O)C(=O)C3=C(O)C=CC=C3C4=O)C(=O)C3=CC=CC(O)=C3C(=O)C2(O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O19S/c1-16-39(52)33(49)25-20(7-5-9-22(25)41)31(47)37(39,14-18(57-16)11-12-56-36-29(46)27(44)28(45)30(59-36)35(51)55-4)60-38-15-19(13-24(43)54-3)58-17(2)40(38,53)34(50)26-21(32(38)48)8-6-10-23(26)42/h5-10,16-19,27-30,36,41-42,44-46,52-53H,11-15H2,1-4H3

> <INCHI_KEY>
WYDHMMBHPJYTCQ-UHFFFAOYSA-N

> <FORMULA>
C40H44O19S

> <MOLECULAR_WEIGHT>
860.83

> <EXACT_MASS>
860.219750371

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
85.2441326150695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.6093152616666677

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.370024733036693

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.768531212757716

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864964047507964

> <JCHEM_POLAR_SURFACE_AREA>
299.40999999999997

> <JCHEM_REFRACTIVITY>
201.8825

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.552   1.381   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.552   0.210   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.066   0.490   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.581   1.941   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.067  -0.683   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.438  -1.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.771  -1.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.105  -1.855   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       9.477  -0.183   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       8.479   1.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.574  -0.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.042   0.007   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.994  -1.584   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.297  -1.121   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.606  -2.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.169  -2.163   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.542  -0.756   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.989  -0.595   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.616   0.812   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.711   2.058   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.147   0.973   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.774   2.380   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.895  -1.841   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.426  -1.680   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.268  -3.248   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.173  -4.494   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.263  -3.409   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.545  -4.978   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.416   1.414   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.321   2.660   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.212   3.875   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.852   2.499   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.178   4.006   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.758   3.745   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.628   5.360   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.289   3.584   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.194   4.830   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.981   6.461   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.726   4.669   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.352   3.262   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.447   2.016   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.916   2.177   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.010   0.931   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.020  -0.381   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.439  -1.085   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.179  -0.991   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.773  -1.855   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.106  -1.085   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.440  -1.855   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.440  -3.395   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.106  -4.165   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.435  -5.730   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.773  -3.395   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.439  -4.165   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.887  -5.724   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.105  -3.395   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.811  -4.970   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.771  -4.165   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.159  -5.686   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.438  -3.395   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   60                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   45   56                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   32   43                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   16   28                                                  
CONECT   28   27                                                            
CONECT   29   12   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   10   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   36   43                                                  
CONECT   43   42   10   44                                                  
CONECT   44   43                                                            
CONECT   45    8   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   47   54                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    8   57   58                                             
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58    6                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator
Methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
Methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₄₀H₄₄O₁₉S

Average Mass

860.8300 Da

Monoisotopic Mass

860.21975 Da

IUPAC Name

methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate

Traditional Name

methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1CC2(SC34CC(CCOC5OC(C(O)C(O)C5O)C(=O)OC)OC(C)C3(O)C(=O)C3=C(O)C=CC=C3C4=O)C(=O)C3=CC=CC(O)=C3C(=O)C2(O)C(C)O1

InChI Identifier

InChI=1S/C40H44O19S/c1-16-39(52)33(49)25-20(7-5-9-22(25)41)31(47)37(39,14-18(57-16)11-12-56-36-29(46)27(44)28(45)30(59-36)35(51)55-4)60-38-15-19(13-24(43)54-3)58-17(2)40(38,53)34(50)26-21(32(38)48)8-6-10-23(26)42/h5-10,16-19,27-30,36,41-42,44-46,52-53H,11-15H2,1-4H3

InChI Key

WYDHMMBHPJYTCQ-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, 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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Naphthoquinone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Tetralin
Naphthalene
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Dialkylthioether
Sulfenyl compound
Thioether
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
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
logP	1.47	ALOGPS
logP	0.61	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	299.41 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	201.88 m³·mol⁻¹	ChemAxon
Polarizability	85.24 Å³	ChemAxon
Number of Rings	7	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

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

162814212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate (NP0170542)

MOL for NP0170542 (methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate)

3D MOL for NP0170542 (methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate)

3D SDF for NP0170542 (methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate)

3D-SDF for NP0170542 (methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate)

PDB for NP0170542 (methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate)

3D PDB for NP0170542 (methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate)

SMILES for NP0170542 (methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate)

INCHI for NP0170542 (methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate)

Structure for NP0170542 (methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate)

3D Structure for NP0170542 (methyl 6-[2-(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate)