NP-MRD: Showing NP-Card for solasodoside C (NP0038322)

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Record Information

Version

2.0

Created at

2021-06-20 21:02:41 UTC

Updated at

2021-06-30 00:11:03 UTC

NP-MRD ID

NP0038322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

solasodoside C

Provided By

JEOL Database JEOL Logo

Description

solasodoside C is found in Dioscorea futschauensis , Dioscorea panthaica , Dioscorea spongiosa and Solanum sodomaeum. solasodoside C was first documented in 2009 (Ono, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123023D          

115121  0  0  0  0            999 V2000
    5.6257    5.8960    5.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    6.4057    4.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    7.2467    3.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    5.8881    4.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    5.1487    5.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    4.8437    5.5165 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8701    5.1786    4.0714 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7444    3.8832    3.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3829    3.9925    2.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4337    2.7935    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    1.9103    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.5897    0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4699   -0.5598    1.4454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4788   -1.8255    0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -2.3199    0.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4340   -2.8008    1.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -3.3792    1.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2696   -3.8023    2.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3851   -2.6452    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -4.5608    0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9081   -5.6411    1.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -4.1084   -0.8443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8086   -5.2779   -1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395   -5.0821   -3.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6600   -5.1571   -3.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -5.0621   -4.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7386   -5.1201   -4.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1754   -6.3829   -3.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -6.1689   -5.2866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1126   -5.9813   -6.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -6.1377   -5.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6325   -7.2430   -6.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878   -6.1914   -3.8584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1577   -6.0447   -3.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -3.4419   -0.5839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2095   -2.9005   -1.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -3.0789   -2.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4608   -4.4686   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -4.7752   -2.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4071   -5.0764   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -3.6831   -3.0517 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7759   -4.2448   -3.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -2.9378   -4.0266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5204   -1.9557   -4.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -2.2476   -3.2635 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0744   -0.9442   -2.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -0.4725    2.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0281    0.9208    2.8470 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9353    2.0746    1.8026 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0945    1.9087    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    3.4734    2.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5679    4.6163    1.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2022    6.0327    2.0662 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9440    6.2012    3.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4673    7.6415    3.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813    6.2354    4.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    6.2885    6.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.8028    5.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    4.8322    6.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    5.4867    6.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    3.8027    5.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    5.6441    4.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    3.0749    3.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.8928    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    4.0644    2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    2.6148    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    0.5583   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.4561   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -0.5132    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.5103    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -2.5874    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -4.2612    2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -4.4989    3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -2.2495    3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -4.9562    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -6.2567    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -3.4003   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -4.1006   -3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -4.0765   -4.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0947   -4.3523   -3.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033   -4.9576   -5.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1470   -6.3557   -3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -7.1580   -4.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183   -6.6456   -7.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -5.2381   -5.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -7.2826   -5.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -7.1765   -3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -5.7312   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -4.1984   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -2.7305   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -5.7058   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -4.1959   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -5.4119   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -5.8567   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -2.9690   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -4.6690   -3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -3.6437   -4.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -2.4345   -5.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -2.0705   -3.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -0.6195   -3.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.7814    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -1.2131    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.0751    3.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    0.9269    3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    2.1137    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    2.5793   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    0.9001    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    3.3431    3.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    4.5456    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    4.4977    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    6.7238    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    6.3432    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151    8.3781    3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    7.8096    4.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    7.8578    3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 31  1  0  0  0  0
 31 29  1  0  0  0  0
  7  6  1  0  0  0  0
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  4  5  2  0  0  0  0
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M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
    5.6257    5.8960    5.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    6.4057    4.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    7.2467    3.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    5.8881    4.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    5.1487    5.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    4.8437    5.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    5.1786    4.0714 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7444    3.8832    3.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3829    3.9925    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5726    1.9103    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.5897    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.5598    1.4454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4788   -1.8255    0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -2.3199    0.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4340   -2.8008    1.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -3.3792    1.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2696   -3.8023    2.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -2.6452    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -4.5608    0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9081   -5.6411    1.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -4.1084   -0.8443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8086   -5.2779   -1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6600   -5.1571   -3.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123023D          

115121  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0038322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@]5([H])[C@@]6([H])C([H])([H])C([H])=C(C(=O)C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O16/c1-16(42)21-7-8-22-20-6-5-18-13-19(9-11-38(18,3)23(20)10-12-39(21,22)4)51-37-34(55-35-31(48)29(46)26(43)17(2)50-35)33(28(45)25(15-41)53-37)54-36-32(49)30(47)27(44)24(14-40)52-36/h5,7,17,19-20,22-37,40-41,43-49H,6,8-15H2,1-4H3/t17-,19+,20-,22-,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37-,38+,39-/m1/s1

> <INCHI_KEY>
VZYCYPQHUZOSIT-RAJJOMOWSA-N

> <FORMULA>
C39H60O16

> <MOLECULAR_WEIGHT>
784.893

> <EXACT_MASS>
784.388135852

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
82.8601804497558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2R,5S,10S,11R,15S)-5-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-14-yl]ethan-1-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.8338508170000013

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.375797226162028

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.8846738204158

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109099242616

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
190.3288000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2R,5S,10S,11R,15S)-5-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-14-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
    5.6257    5.8960    5.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    6.4057    4.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    7.2467    3.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    5.8881    4.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    5.1487    5.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    4.8437    5.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    5.1786    4.0714 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7444    3.8832    3.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3829    3.9925    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    2.7935    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    1.9103    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.5897    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.5598    1.4454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4788   -1.8255    0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8086   -5.2779   -1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395   -5.0821   -3.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6600   -5.1571   -3.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1754   -6.3829   -3.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1126   -5.9813   -6.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -6.1377   -5.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6325   -7.2430   -6.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878   -6.1914   -3.8584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1577   -6.0447   -3.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -3.4419   -0.5839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2095   -2.9005   -1.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -3.0789   -2.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4608   -4.4686   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -4.7752   -2.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4071   -5.0764   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -3.6831   -3.0517 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7759   -4.2448   -3.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -2.9378   -4.0266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5204   -1.9557   -4.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -2.2476   -3.2635 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0744   -0.9442   -2.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -0.4725    2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    0.9208    2.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    2.0746    1.8026 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0945    1.9087    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    3.4734    2.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5679    4.6163    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    6.0327    2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    6.2012    3.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4673    7.6415    3.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813    6.2354    4.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    6.2885    6.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.8028    5.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    4.8322    6.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    5.4867    6.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    3.8027    5.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    5.6441    4.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    3.0749    3.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.8928    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    4.0644    2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    2.6148    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    0.5583   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3680   -0.5132    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3802   -2.5874    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1470   -6.3557   -3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -7.1580   -4.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183   -6.6456   -7.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -5.2381   -5.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7294   -2.7305   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -5.7058   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -4.1959   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -5.4119   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -5.8567   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -2.9690   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -4.6690   -3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -3.6437   -4.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -2.4345   -5.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -2.0705   -3.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -0.6195   -3.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.7814    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -1.2131    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.0751    3.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    0.9269    3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    2.1137    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    2.5793   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    0.9001    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    3.3431    3.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    4.5456    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    4.4977    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    6.7238    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    6.3432    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151    8.3781    3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    7.8096    4.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    7.8578    3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 33  1  0
 33 31  1  0
 31 29  1  0
  7  6  1  0
  6  5  1  0
  4 54  1  0
 29 26  1  0
 54 55  1  6
  4  5  2  0
 26 25  1  0
 25 24  1  0
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  2  4  1  0
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  2  3  2  0
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 33 87  1  1
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 47101  1  0
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  1 58  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       5.626   5.896   5.100  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.502   6.406   4.234  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.713   7.247   3.363  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.126   5.888   4.469  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.767   5.149   5.527  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.308   4.844   5.516  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.870   5.179   4.071  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.744   3.883   3.214  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.383   3.993   2.165  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.434   2.793   1.265  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.573   1.910   1.127  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.353   0.590   0.427  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.470  -0.560   1.445  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.479  -1.825   0.779  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.826  -2.320   0.462  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.434  -2.801   1.659  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.735  -3.379   1.442  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.270  -3.802   2.812  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.385  -2.645   3.646  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.668  -4.561   0.466  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.908  -5.641   1.024  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.020  -4.108  -0.844  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.809  -5.278  -1.662  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.240  -5.082  -3.014  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.660  -5.157  -3.046  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.206  -5.062  -4.372  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.739  -5.120  -4.270  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.175  -6.383  -3.767  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.661  -6.169  -5.287  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.113  -5.981  -6.634  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.133  -6.138  -5.281  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.633  -7.243  -6.052  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.588  -6.191  -3.858  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.158  -6.045  -3.935  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.664  -3.442  -0.584  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.210  -2.901  -1.843  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.197  -3.079  -2.034  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.461  -4.469  -2.252  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.862  -4.775  -2.334  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.407  -5.076  -0.941  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.681  -3.683  -3.052  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.776  -4.245  -3.787  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.768  -2.938  -4.027  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.520  -1.956  -4.760  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.632  -2.248  -3.264  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.074  -0.944  -2.835  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.776  -0.473   2.251  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.028   0.921   2.847  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.935   2.075   1.803  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.095   1.909   0.785  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.066   3.473   2.531  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.568   4.616   1.616  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.202   6.033   2.066  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.944   6.201   3.570  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.467   7.641   3.845  0.00  0.00           C+0
HETATM   56  H   UNK     0       6.581   6.235   4.689  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.523   6.289   6.115  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.635   4.803   5.107  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.413   4.832   6.334  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.795   5.487   6.240  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.118   3.803   5.793  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.123   5.644   4.122  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.437   3.075   3.890  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.303   4.893   1.551  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.341   4.064   2.695  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.387   2.615   0.771  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.633   0.558  -0.052  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.066   0.456  -0.394  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.368  -0.513   2.154  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.433  -1.510   0.039  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.380  -2.587   1.038  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.259  -4.261   2.729  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.593  -4.499   3.317  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.492  -2.249   3.649  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.672  -4.956   0.271  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.748  -6.257   0.280  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.692  -3.400  -1.349  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.904  -4.101  -3.373  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.946  -4.077  -4.781  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.095  -4.352  -3.575  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.203  -4.958  -5.247  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.147  -6.356  -3.741  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.003  -7.158  -4.959  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.618  -6.646  -7.156  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.772  -5.238  -5.795  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.677  -7.283  -5.843  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.776  -7.176  -3.415  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.143  -5.731  -3.053  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.044  -4.198  -0.219  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.729  -2.731  -1.142  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.929  -5.706  -2.911  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.355  -4.196  -0.293  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.448  -5.412  -0.987  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.808  -5.857  -0.460  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.115  -2.969  -2.341  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.375  -4.669  -3.147  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.360  -3.644  -4.761  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.319  -2.434  -5.064  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.790  -2.071  -3.942  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.628  -0.620  -3.578  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.622  -0.781   1.626  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.746  -1.213   3.061  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.300   1.075   3.653  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.017   0.927   3.324  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.060   2.114   1.261  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.986   2.579  -0.074  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.161   0.900   0.367  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.826   3.343   3.313  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.661   4.546   1.540  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.183   4.498   0.596  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.976   6.724   1.711  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.301   6.343   1.521  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.215   8.378   3.531  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.266   7.810   4.910  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.542   7.858   3.299  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4   54    5    2                                                  
CONECT    5    6    4   59                                                  
CONECT    6    7    5   60   61                                             
CONECT    7    6    8   54   62                                             
CONECT    8    9   51    7   63                                             
CONECT    9   10    8   64   65                                             
CONECT   10   11    9   66                                                  
CONECT   11   12   49   10                                                  
CONECT   12   13   11   67   68                                             
CONECT   13   14   12   47   69                                             
CONECT   14   13   15                                                       
CONECT   15   35   16   14   70                                             
CONECT   16   17   15                                                       
CONECT   17   20   16   18   71                                             
CONECT   18   19   17   72   73                                             
CONECT   19   18   74                                                       
CONECT   20   22   17   21   75                                             
CONECT   21   20   76                                                       
CONECT   22   35   20   23   77                                             
CONECT   23   24   22                                                       
CONECT   24   33   25   23   78                                             
CONECT   25   26   24                                                       
CONECT   26   29   25   27   79                                             
CONECT   27   28   26   80   81                                             
CONECT   28   27   82                                                       
CONECT   29   31   26   30   83                                             
CONECT   30   29   84                                                       
CONECT   31   33   29   32   85                                             
CONECT   32   31   86                                                       
CONECT   33   24   31   34   87                                             
CONECT   34   33   88                                                       
CONECT   35   15   22   36   89                                             
CONECT   36   37   35                                                       
CONECT   37   45   38   36   90                                             
CONECT   38   37   39                                                       
CONECT   39   38   41   40   91                                             
CONECT   40   39   92   93   94                                             
CONECT   41   43   39   42   95                                             
CONECT   42   41   96                                                       
CONECT   43   41   45   44   97                                             
CONECT   44   43   98                                                       
CONECT   45   43   37   46   99                                             
CONECT   46   45  100                                                       
CONECT   47   48   13  101  102                                             
CONECT   48   47   49  103  104                                             
CONECT   49   48   11   51   50                                             
CONECT   50   49  105  106  107                                             
CONECT   51   49    8   52  108                                             
CONECT   52   51   53  109  110                                             
CONECT   53   54   52  111  112                                             
CONECT   54    4   55   53    7                                             
CONECT   55   54  113  114  115                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   15                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   37                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   50                                                            
CONECT  106   50                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   52                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
CONECT  113   55                                                            
CONECT  114   55                                                            
CONECT  115   55                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  242    0
END

RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₀O₁₆

Average Mass

784.8930 Da

Monoisotopic Mass

784.38814 Da

IUPAC Name

1-[(1S,2R,5S,10S,11R,15S)-5-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-14-yl]ethan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@]5([H])[C@@]6([H])C([H])([H])C([H])=C(C(=O)C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C39H60O16/c1-16(42)21-7-8-22-20-6-5-18-13-19(9-11-38(18,3)23(20)10-12-39(21,22)4)51-37-34(55-35-31(48)29(46)26(43)17(2)50-35)33(28(45)25(15-41)53-37)54-36-32(49)30(47)27(44)24(14-40)52-36/h5,7,17,19-20,22-37,40-41,43-49H,6,8-15H2,1-4H3/t17-,19+,20-,22-,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37-,38+,39-/m1/s1

InChI Key

VZYCYPQHUZOSIT-RAJJOMOWSA-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
Dioscorea futschauensis	Plant	KNApSAcK
Dioscorea panthaica	Plant	KNApSAcK
Dioscorea spongiosa	Plant	KNApSAcK
Solanum sodomaeum	JEOL database	Ono, M., et al, Chem. Pharm. Bull. 57, 759 (2009)

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	0.36	ALOGPS
logP	-0.83	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	190.33 m³·mol⁻¹	ChemAxon
Polarizability	82.86 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

Not Available

References

General References

Ono, M., et al. (2009). Ono, M., et al, Chem. Pharm. Bull. 57, 759 (2009). Chem. Pharm. Bull..

Showing NP-Card for solasodoside C (NP0038322)

MOL for NP0038322 (solasodoside C)

3D MOL for NP0038322 (solasodoside C)

3D SDF for NP0038322 (solasodoside C)

3D-SDF for NP0038322 (solasodoside C)

PDB for NP0038322 (solasodoside C)

3D PDB for NP0038322 (solasodoside C)

SMILES for NP0038322 (solasodoside C)

INCHI for NP0038322 (solasodoside C)

Structure for NP0038322 (solasodoside C)

3D Structure for NP0038322 (solasodoside C)