NP-MRD: Showing NP-Card for viscosalactone B (NP0036398)

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Record Information

Version

2.0

Created at

2021-06-20 19:34:53 UTC

Updated at

2021-06-30 00:08:02 UTC

NP-MRD ID

NP0036398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

viscosalactone B

Provided By

JEOL Database JEOL Logo

Description

Viscosalactone B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. viscosalactone B is found in Physalis longifolia, Physalis peruviana and Withania somnifera. viscosalactone B was first documented in 2003 (PMID: 14575818). Based on a literature review a small amount of articles have been published on viscosalactone B (PMID: 33525984) (PMID: 33163776).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121343D          

 75 80  0  0  0  0            999 V2000
   -5.1900   -1.1601   -4.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.9096   -4.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -1.3670   -5.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -2.2748   -6.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7085   -3.3108   -6.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -0.9059   -6.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.0262   -7.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.3100   -5.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.4254   -3.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4544    0.4557   -3.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4169   -1.2368   -1.1634 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1870    0.1956    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8331    0.5334    4.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2582    2.1145    5.8770 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6295    4.7990    5.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    2.3110    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    3.3602    3.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    4.0047    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    2.2214    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0415    3.0086    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 41  1  0  0  0  0
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M  END

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -5.1900   -1.1601   -4.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.9096   -4.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 15  1  0
  2  1  1  0
 33 32  1  0
  3  4  1  0
 32 31  1  0
 26 27  2  0
 33 15  1  0
 21 22  1  0
 25 23  1  0
 20 19  1  6
 18 19  1  0
 25 26  1  0
 33 34  1  6
 23 21  1  0
 10 11  1  0
 28 30  1  0
 28 29  1  6
 20 18  1  0
  4  5  1  0
 15 14  1  0
 23 24  1  0
 25 61  1  0
 25 62  1  0
 23 59  1  1
 21 57  1  1
 18 56  1  1
 17 54  1  0
 17 55  1  0
 30 66  1  1
 16 53  1  6
 32 69  1  0
 32 70  1  0
 31 67  1  0
 31 68  1  0
 15 52  1  1
 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
 12 47  1  1
 10 43  1  6
  9 42  1  1
 35 74  1  0
 35 75  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
 22 58  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
  5 41  1  0
 24 60  1  0
M  END


  Mrv1652306202121343D          

 75 80  0  0  0  0            999 V2000
   -5.1900   -1.1601   -4.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.9096   -4.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -1.3670   -5.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -2.2748   -6.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7085   -3.3108   -6.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -0.9059   -6.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.0262   -7.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.3100   -5.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.4254   -3.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4544    0.4557   -3.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5761    1.9305   -3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    0.2571   -1.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4169   -1.2368   -1.1634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2009   -1.2627    0.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1870    0.1956    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0855    0.6098    1.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7404   -0.2310    3.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4606    0.2101    4.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    0.5334    4.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    1.6320    4.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2582    2.1145    5.8770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6492    2.4477    5.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    3.3394    6.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8645    3.8114    7.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    4.4518    5.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1034    3.9439    3.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    4.5533    3.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    2.6751    3.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1813    3.1082    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    2.1256    2.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9996    2.9696    0.8526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1492    2.4500   -0.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4533    0.9762   -0.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8992    0.8231   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -0.0683   -3.6685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6132   -0.2342   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -1.4941   -4.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -1.9082   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227   -1.7044   -7.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -2.7740   -7.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -3.8815   -6.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.4773   -3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    0.1306   -3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.4128   -3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    2.4859   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    2.0443   -4.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.5801   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.7300   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -1.7890   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -1.9005    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.6615    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    0.4052    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    0.4332    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -1.2841    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.1837    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -0.3759    5.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866    1.3218    6.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    1.6743    5.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    3.0615    6.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    3.7681    7.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    5.3237    5.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    4.7990    5.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    2.3110    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    3.3602    3.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    4.0047    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    2.2214    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    4.0074    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    3.0086    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    2.5743   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    3.0888   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    1.1092   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    1.4568   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273   -0.2050   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.9851   -3.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -0.2554   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 18 17  1  0  0  0  0
 12 10  1  0  0  0  0
 16 17  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 30 16  1  0  0  0  0
 21 20  1  0  0  0  0
 28 26  1  0  0  0  0
 28 20  1  0  0  0  0
  9 35  1  0  0  0  0
  8  6  1  0  0  0  0
  6  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 35  1  0  0  0  0
 30 31  1  0  0  0  0
  6  7  2  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 33 32  1  0  0  0  0
  3  4  1  0  0  0  0
 32 31  1  0  0  0  0
 26 27  2  0  0  0  0
 33 15  1  0  0  0  0
 21 22  1  0  0  0  0
 25 23  1  0  0  0  0
 20 19  1  6  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
 33 34  1  6  0  0  0
 23 21  1  0  0  0  0
 10 11  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  1  6  0  0  0
 20 18  1  0  0  0  0
  4  5  1  0  0  0  0
 15 14  1  0  0  0  0
 23 24  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 23 59  1  1  0  0  0
 21 57  1  1  0  0  0
 18 56  1  1  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 30 66  1  1  0  0  0
 16 53  1  6  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 15 52  1  1  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 12 47  1  1  0  0  0
 10 43  1  6  0  0  0
  9 42  1  1  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 22 58  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
  5 41  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC1=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]4([H])O[C@]44[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O7/c1-13-9-21(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)24(32)20(30)11-22(31)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29-30,32H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20-,21+,23+,24-,26+,27-,28-/m0/s1

> <INCHI_KEY>
WVMINIQLCDVTLH-IVFYTCICSA-N

> <FORMULA>
C28H40O7

> <MOLECULAR_WEIGHT>
488.621

> <EXACT_MASS>
488.277403628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.29838210409328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.5092470176666666

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.22759920159434

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.824994924881626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8538493304385115

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
127.46289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -5.1900   -1.1601   -4.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.9096   -4.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -1.3670   -5.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -2.2748   -6.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -3.3108   -6.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -0.9059   -6.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.0262   -7.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.3100   -5.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.4254   -3.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4544    0.4557   -3.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5761    1.9305   -3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    0.2571   -1.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4169   -1.2368   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -1.2627    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    0.1956    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0855    0.6098    1.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7404   -0.2310    3.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    0.2101    4.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    0.5334    4.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    1.6320    4.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2582    2.1145    5.8770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6492    2.4477    5.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    3.3394    6.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8645    3.8114    7.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    4.4518    5.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    3.9439    3.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    4.5533    3.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    2.6751    3.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1813    3.1082    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    2.1256    2.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9996    2.9696    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    2.4500   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    0.9762   -0.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8992    0.8231   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -0.0683   -3.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -0.2342   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -1.4941   -4.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7227   -1.7044   -7.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -2.7740   -7.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -3.8815   -6.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.4773   -3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    0.1306   -3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.4128   -3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    2.4859   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    2.0443   -4.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.5801   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.7300   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -1.7890   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -1.9005    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.6615    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    0.4052    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    0.4332    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -1.2841    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.1837    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -0.3759    5.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866    1.3218    6.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    1.6743    5.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    3.0615    6.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    3.7681    7.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    5.3237    5.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    4.7990    5.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    2.3110    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    3.3602    3.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    4.0047    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    2.2214    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    4.0074    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    3.0086    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    2.5743   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    3.0888   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    1.1092   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    1.4568   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273   -0.2050   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.9851   -3.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -0.2554   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 12 13  1  0
 12 33  1  0
 18 17  1  0
 12 10  1  0
 16 17  1  0
 10  9  1  0
  9  8  1  0
 30 16  1  0
 21 20  1  0
 28 26  1  0
 28 20  1  0
  9 35  1  0
  8  6  1  0
  6  3  1  0
  3  2  2  0
  2 35  1  0
 30 31  1  0
  6  7  2  0
 16 15  1  0
  2  1  1  0
 33 32  1  0
  3  4  1  0
 32 31  1  0
 26 27  2  0
 33 15  1  0
 21 22  1  0
 25 23  1  0
 20 19  1  6
 18 19  1  0
 25 26  1  0
 33 34  1  6
 23 21  1  0
 10 11  1  0
 28 30  1  0
 28 29  1  6
 20 18  1  0
  4  5  1  0
 15 14  1  0
 23 24  1  0
 25 61  1  0
 25 62  1  0
 23 59  1  1
 21 57  1  1
 18 56  1  1
 17 54  1  0
 17 55  1  0
 30 66  1  1
 16 53  1  6
 32 69  1  0
 32 70  1  0
 31 67  1  0
 31 68  1  0
 15 52  1  1
 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
 12 47  1  1
 10 43  1  6
  9 42  1  1
 35 74  1  0
 35 75  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
 22 58  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
  5 41  1  0
 24 60  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.190  -1.160  -4.062  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.798  -0.910  -4.571  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.310  -1.367  -5.746  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.009  -2.275  -6.720  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.708  -3.311  -6.033  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.972  -0.906  -6.216  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.630  -1.026  -7.387  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.162  -0.310  -5.307  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.468  -0.425  -3.901  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.454   0.456  -3.111  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.576   1.931  -3.520  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.565   0.257  -1.573  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.417  -1.237  -1.163  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.201  -1.263   0.241  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.187   0.196   0.676  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.085   0.610   1.854  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.740  -0.231   3.088  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.461   0.210   4.308  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.833   0.533   4.110  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.953   1.632   4.475  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.258   2.115   5.877  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.649   2.448   5.976  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.431   3.339   6.274  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.865   3.811   7.553  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.595   4.452   5.258  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.103   3.944   3.927  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.207   4.553   3.342  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.789   2.675   3.343  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.181   3.108   2.835  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.880   2.126   2.157  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.000   2.970   0.853  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.149   2.450  -0.318  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.453   0.976  -0.632  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.899   0.823  -1.163  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.935  -0.068  -3.668  0.00  0.00           C+0
HETATM   36  H   UNK     0      -5.613  -0.234  -3.657  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.878  -1.494  -4.843  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.173  -1.908  -3.263  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.723  -1.704  -7.324  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.305  -2.774  -7.393  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.095  -3.882  -6.719  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.295  -1.477  -3.640  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.543   0.131  -3.437  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.432   2.413  -3.037  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.326   2.486  -3.253  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.693   2.044  -4.603  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.571   0.580  -1.269  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.395  -1.730  -1.164  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.231  -1.789  -1.853  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.380  -1.901   0.915  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.221  -1.662   0.204  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.850   0.405   0.991  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.136   0.433   1.596  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.983  -1.284   2.905  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.337  -0.184   3.289  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.197  -0.376   5.180  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.087   1.322   6.615  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.129   1.674   5.620  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.374   3.062   6.357  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.843   3.768   7.534  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.002   5.324   5.558  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.630   4.799   5.171  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.661   2.311   2.257  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.860   3.360   3.655  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.124   4.005   2.207  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.166   2.221   2.487  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.708   4.007   1.042  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.042   3.009   0.520  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.912   2.574  -0.067  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.338   3.089  -1.185  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.654   1.109  -0.425  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.062   1.457  -2.041  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.127  -0.205  -1.461  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.140   0.985  -3.889  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.198  -0.255  -2.622  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   35    1                                                  
CONECT    3    6    2    4                                                  
CONECT    4    3    5   39   40                                             
CONECT    5    4   41                                                       
CONECT    6    8    3    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9   10    8   35   42                                             
CONECT   10   12    9   11   43                                             
CONECT   11   10   44   45   46                                             
CONECT   12   13   33   10   47                                             
CONECT   13   14   12   48   49                                             
CONECT   14   13   15   50   51                                             
CONECT   15   16   33   14   52                                             
CONECT   16   17   30   15   53                                             
CONECT   17   18   16   54   55                                             
CONECT   18   17   19   20   56                                             
CONECT   19   20   18                                                       
CONECT   20   21   28   19   18                                             
CONECT   21   20   22   23   57                                             
CONECT   22   21   58                                                       
CONECT   23   25   21   24   59                                             
CONECT   24   23   60                                                       
CONECT   25   23   26   61   62                                             
CONECT   26   28   27   25                                                  
CONECT   27   26                                                            
CONECT   28   26   20   30   29                                             
CONECT   29   28   63   64   65                                             
CONECT   30   16   31   28   66                                             
CONECT   31   30   32   67   68                                             
CONECT   32   33   31   69   70                                             
CONECT   33   12   32   15   34                                             
CONECT   34   33   71   72   73                                             
CONECT   35    9    2   74   75                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
   -5.1900   -1.1601   -4.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.9096   -4.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -1.3670   -5.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -2.2748   -6.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -3.3108   -6.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -0.9059   -6.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.0262   -7.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.3100   -5.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.4254   -3.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4544    0.4557   -3.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5761    1.9305   -3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    0.2571   -1.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4169   -1.2368   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -1.2627    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    0.1956    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0855    0.6098    1.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7404   -0.2310    3.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    0.2101    4.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    0.5334    4.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    1.6320    4.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2582    2.1145    5.8770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6492    2.4477    5.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    3.3394    6.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8645    3.8114    7.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    4.4518    5.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    3.9439    3.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    4.5533    3.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    2.6751    3.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1813    3.1082    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    2.1256    2.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9996    2.9696    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    2.4500   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    0.9762   -0.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8992    0.8231   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -0.0683   -3.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -0.2342   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -1.4941   -4.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -1.9082   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227   -1.7044   -7.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -2.7740   -7.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -3.8815   -6.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.4773   -3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    0.1306   -3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.4128   -3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    2.4859   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8428    3.7681    7.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    5.3237    5.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    4.7990    5.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8599    3.3602    3.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    4.0047    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    2.2214    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    4.0074    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    3.0086    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    2.5743   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0622    1.4568   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273   -0.2050   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.9851   -3.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -0.2554   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₇

Average Mass

488.6210 Da

Monoisotopic Mass

488.27740 Da

IUPAC Name

(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one

Traditional Name

(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC1=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]4([H])O[C@]44[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C28H40O7/c1-13-9-21(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)24(32)20(30)11-22(31)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29-30,32H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20-,21+,23+,24-,26+,27-,28-/m0/s1

InChI Key

WVMINIQLCDVTLH-IVFYTCICSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Physalis longifolia	JEOL database	Zhang, H., et al, J. Nat. Prod. 74, 2532 (2011)
Physalis peruviana	LOTUS Database	35616633
Withania somnifera	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.9	ALOGPS
logP	2.51	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.46 m³·mol⁻¹	ChemAxon
Polarizability	54.3 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

28489428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69122

Good Scents ID

Not Available

References

General References

Jayaprakasam B, Zhang Y, Seeram NP, Nair MG: Growth inhibition of human tumor cell lines by withanolides from Withania somnifera leaves. Life Sci. 2003 Nov 21;74(1):125-32. doi: 10.1016/j.lfs.2003.07.007. [PubMed:14575818 ]
Purawarga Matada GS, Dhiwar PS, Abbas N, Singh E, Ghara A, Das A, Bhargava SV: Molecular docking and molecular dynamic studies: screening of phytochemicals against EGFR, HER2, estrogen and NF-KB receptors for their potential use in breast cancer. J Biomol Struct Dyn. 2021 Feb 2:1-11. doi: 10.1080/07391102.2021.1877823. [PubMed:33525984 ]
Girme A, Saste G, Pawar S, Balasubramaniam AK, Musande K, Darji B, Satti NK, Verma MK, Anand R, Singh R, Vishwakarma RA, Hingorani L: Investigating 11 Withanosides and Withanolides by UHPLC-PDA and Mass Fragmentation Studies from Ashwagandha (Withania somnifera). ACS Omega. 2020 Oct 21;5(43):27933-27943. doi: 10.1021/acsomega.0c03266. eCollection 2020 Nov 3. [PubMed:33163776 ]
Zhang, H., et al. (2011). Zhang, H., et al, J. Nat. Prod. 74, 2532 (2011). J. Nat. Prod..

Showing NP-Card for viscosalactone B (NP0036398)

MOL for NP0036398 (viscosalactone B)

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3D-SDF for NP0036398 (viscosalactone B)

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Structure for NP0036398 (viscosalactone B)

3D Structure for NP0036398 (viscosalactone B)