Np mrd loader

Showing NP-Card for elephanoside D (NP0025248)

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Record Information
Version2.0
Created at2021-06-19 17:25:20 UTC
Updated at2021-06-29 23:50:04 UTC
NP-MRD IDNP0025248
Secondary Accession NumbersNone
Natural Product Identification
Common Nameelephanoside D
Provided ByJEOL DatabaseJEOL Logo
Description elephanoside D is found in Yucca elephantipes Regel. and Yucca elephantipes. elephanoside D was first documented in 2008 (Zhang, Y., et al.).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0025248 (elephanoside D)


  Mrv1652306192119253D          

139146  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0025248 (elephanoside D)

     RDKit          3D

139146  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0025248 (elephanoside D)


  Mrv1652306192119253D          

139146  0  0  0  0            999 V2000
    2.7398    6.8087   -1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h18-28,30-42,46-48,50-58H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44-,45-/m1/s1

> <INCHI_KEY>
QRZZBHHRPYNGFQ-QCRVEFBWSA-N

> <FORMULA>
C45H74O20

> <MOLECULAR_WEIGHT>
935.067

> <EXACT_MASS>
934.477344783

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.52738293341974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.8086089353333312

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.0436227293269

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.557079105980979

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
220.85910000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0025248 (elephanoside D)

     RDKit          3D

139146  0  0  0  0  0  0  0  0999 V2000
    2.7398    6.8087   -1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    5.4038   -2.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8714    5.0666   -1.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4773    4.0672   -2.9836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3139    2.7008   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    2.8487   -0.9085 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4108    1.8128    0.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6603    0.3735   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.6836    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -0.2942    1.7024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2066   -1.4843    2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -1.7780    2.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1738   -2.8034    2.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -4.1319    2.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7116   -4.5088    1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -4.7762    1.7188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9343   -3.5060    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000   -2.9667    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -5.4986    3.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7904   -4.6067    4.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -6.1615    3.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3001   -6.8403    4.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -5.1029    3.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7449   -5.8476    3.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -5.0681    4.5068 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2300   -4.7330    3.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -4.0197    3.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2371   -3.6047    2.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -4.6885    2.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -4.8830    4.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3219   -4.1995    5.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -5.2382    6.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9392   -6.1093    7.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -5.9287    5.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8908   -6.1473    6.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -0.5209    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.6415    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    0.9945    1.7213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3415    1.6270    3.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    2.0044    0.5660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3824    3.4709    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    4.4089   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    5.2240   -0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    4.3186   -0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4245    4.8420    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    4.0119   -3.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    5.1818   -3.7727 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6950    6.2592   -4.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    4.9594   -4.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    4.8929   -5.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    3.7521   -6.5741 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3129    3.9242   -8.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    2.3660   -6.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.3310   -6.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    0.8510   -6.2644 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1857   -0.1508   -5.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.7872   -4.6790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6348   -1.7920   -3.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -1.1117   -2.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -1.4828   -5.7093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9803   -2.0771   -5.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -0.4733   -6.7646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0039   -1.1399   -7.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    0.2657   -7.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4005    1.2999   -8.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    7.5742   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    7.0360   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    6.9113   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    4.6748   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    5.9706   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    4.3630   -3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    2.4452   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    1.9197   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    2.7225   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    1.9537    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    0.2897   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    0.1231   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.8080   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -1.6481    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -0.0702    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -1.3071    3.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950   -2.3745    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -2.0861    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -4.1542    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -5.4704    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725   -2.7331    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0035   -3.7196    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -3.0697    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377   -6.2386    2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699   -5.1376    4.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -6.9238    2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -7.0916    5.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -4.5552    4.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -4.1471    4.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -3.0935    4.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -2.7923    2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -3.2710    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -4.4791    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -5.8177    4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.2585    4.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -4.3419    6.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -5.6941    7.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -6.9204    5.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -6.5753    7.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -0.7218    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   -0.2564    3.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    0.3773    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169    1.5211    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    0.9057    3.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    2.4516    3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    2.0106    3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    1.7581   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9259    3.8018    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    5.8943    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    4.7534    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    4.2939    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    5.9714   -5.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    4.0507   -3.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    5.7929   -4.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    4.8137   -6.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    5.8546   -6.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    3.8273   -6.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    4.9111   -8.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    3.1776   -8.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7238    2.2855   -6.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1917    0.8395   -8.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0025248 (elephanoside D)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.740   6.809  -1.821  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.325   5.404  -2.252  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.871   5.067  -1.889  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.477   4.067  -2.984  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.314   2.701  -2.324  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.907   2.849  -0.909  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.411   1.813   0.134  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.660   0.374  -0.368  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.236  -0.684   0.271  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.601  -0.294   1.702  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.207  -1.484   2.465  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.663  -1.778   2.111  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.174  -2.803   2.968  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.881  -4.132   2.524  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.712  -4.509   1.423  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.099  -4.776   1.719  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.934  -3.506   1.535  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.700  -2.967   0.229  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.338  -5.499   3.051  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.790  -4.607   4.079  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.048  -6.162   3.514  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.300  -6.840   4.760  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.962  -5.103   3.729  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.745  -5.848   3.946  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.682  -5.068   4.507  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.230  -4.733   3.458  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.387  -4.020   3.926  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.237  -3.605   2.714  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.034  -4.689   2.243  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.173  -4.883   4.924  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.322  -4.199   5.435  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.259  -5.238   6.096  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.939  -6.109   7.014  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.006  -5.929   5.593  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.891  -6.147   6.705  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.499  -0.521   2.337  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.990   0.642   1.494  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.490   0.995   1.721  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.341   1.627   3.129  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.063   2.004   0.566  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.382   3.471   0.895  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.892   4.409  -0.185  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.657   5.224  -0.698  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.599   4.319  -0.557  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.425   4.842   0.620  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.540   4.012  -3.945  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.337   5.182  -3.773  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.695   6.259  -4.429  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.754   4.959  -4.324  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.892   4.893  -5.854  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.149   3.752  -6.574  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.313   3.924  -8.092  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.650   2.366  -6.132  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.012   1.331  -6.876  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.812   0.851  -6.264  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.186  -0.151  -5.312  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.068  -0.787  -4.679  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.635  -1.792  -3.669  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.499  -1.112  -2.756  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.175  -1.483  -5.709  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.980  -2.077  -5.108  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.276  -0.473  -6.765  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.004  -1.140  -7.809  0.00  0.00           O+0
HETATM   64  C   UNK     0       0.914   0.266  -7.374  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.401   1.300  -8.231  0.00  0.00           O+0
HETATM   66  H   UNK     0       2.073   7.574  -2.232  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.757   7.036  -2.154  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.723   6.911  -0.733  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.000   4.675  -1.787  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.256   5.971  -1.976  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.441   4.363  -3.503  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.750   2.445  -2.278  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.828   1.920  -2.890  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.996   2.723  -0.996  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.026   1.954   1.034  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.527   0.290  -1.450  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.711   0.123  -0.175  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.143  -0.808  -0.333  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.285  -1.648   0.244  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.348  -0.070   2.212  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.132  -1.307   3.546  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.595  -2.374   2.293  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.754  -2.086   1.062  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.861  -4.154   2.131  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.385  -5.470   0.918  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.673  -2.733   2.260  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.003  -3.720   1.626  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.741  -3.070   0.078  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.138  -6.239   2.935  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.770  -5.138   4.902  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.721  -6.924   2.797  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.418  -7.092   5.104  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.174  -4.555   4.657  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.076  -4.147   4.957  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.041  -3.094   4.404  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.918  -2.792   2.986  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.597  -3.271   1.892  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.286  -4.479   1.325  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.520  -5.818   4.465  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.000  -4.258   4.734  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.004  -4.342   6.675  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.814  -5.694   7.157  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.238  -6.920   5.191  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.333  -6.575   7.386  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.545  -0.722   2.079  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.511  -0.256   3.401  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.153   0.377   0.440  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.617   1.521   1.685  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.534   0.906   3.929  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.046   2.452   3.282  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.326   2.011   3.280  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.660   1.758  -0.324  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.466   3.602   0.997  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.926   3.802   1.831  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.193   5.894   0.818  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.500   4.753   0.439  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.223   4.294   1.546  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.572   5.971  -5.348  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.182   4.051  -3.885  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.391   5.793  -4.002  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.963   4.814  -6.087  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.573   5.855  -6.276  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.074   3.827  -6.376  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.960   4.911  -8.411  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.732   3.178  -8.643  0.00  0.00           H+0
HETATM  126  H   UNK     0       4.362   3.826  -8.391  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.724   2.285  -6.337  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.517   2.202  -5.057  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.289   1.673  -5.758  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.505  -0.027  -4.125  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.232  -2.562  -4.168  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.842  -2.276  -3.092  0.00  0.00           H+0
HETATM  133  H   UNK     0       3.111  -0.598  -3.322  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.724  -2.293  -6.206  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.504  -1.381  -4.670  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.983   0.243  -6.328  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.559  -1.816  -7.372  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.496  -0.411  -8.013  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.192   0.840  -8.858  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2   47    3    1   69                                             
CONECT    3   44    4    2   70                                             
CONECT    4    5    3   46   71                                             
CONECT    5    6    4   72   73                                             
CONECT    6   44    5    7   74                                             
CONECT    7    8   40    6   75                                             
CONECT    8    9    7   76   77                                             
CONECT    9   10    8   78   79                                             
CONECT   10   11   38    9   80                                             
CONECT   11   12   10   81   82                                             
CONECT   12   36   11   13   83                                             
CONECT   13   12   14                                                       
CONECT   14   23   15   13   84                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   85                                             
CONECT   17   18   16   86   87                                             
CONECT   18   17   88                                                       
CONECT   19   21   16   20   89                                             
CONECT   20   19   90                                                       
CONECT   21   23   19   22   91                                             
CONECT   22   21   92                                                       
CONECT   23   14   21   24   93                                             
CONECT   24   23   25                                                       
CONECT   25   34   26   24   94                                             
CONECT   26   27   25                                                       
CONECT   27   30   26   28   95                                             
CONECT   28   27   29   96   97                                             
CONECT   29   28   98                                                       
CONECT   30   32   27   31   99                                             
CONECT   31   30  100                                                       
CONECT   32   34   30   33  101                                             
CONECT   33   32  102                                                       
CONECT   34   25   32   35  103                                             
CONECT   35   34  104                                                       
CONECT   36   37   12  105  106                                             
CONECT   37   38   36  107  108                                             
CONECT   38   37   10   40   39                                             
CONECT   39   38  109  110  111                                             
CONECT   40    7   38   41  112                                             
CONECT   41   40   42  113  114                                             
CONECT   42   44   41   43                                                  
CONECT   43   42                                                            
CONECT   44   42    6    3   45                                             
CONECT   45   44  115  116  117                                             
CONECT   46    4   47                                                       
CONECT   47   46    2   49   48                                             
CONECT   48   47  118                                                       
CONECT   49   47   50  119  120                                             
CONECT   50   49   51  121  122                                             
CONECT   51   50   53   52  123                                             
CONECT   52   51  124  125  126                                             
CONECT   53   51   54  127  128                                             
CONECT   54   53   55                                                       
CONECT   55   64   56   54  129                                             
CONECT   56   57   55                                                       
CONECT   57   60   56   58  130                                             
CONECT   58   59   57  131  132                                             
CONECT   59   58  133                                                       
CONECT   60   61   62   57  134                                             
CONECT   61   60  135                                                       
CONECT   62   63   64   60  136                                             
CONECT   63   62  137                                                       
CONECT   64   65   55   62  138                                             
CONECT   65   64  139                                                       
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    8                                                            
CONECT   77    8                                                            
CONECT   78    9                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   12                                                            
CONECT   84   14                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   17                                                            
CONECT   88   18                                                            
CONECT   89   19                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   25                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   39                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   41                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   52                                                            
CONECT  126   52                                                            
CONECT  127   53                                                            
CONECT  128   53                                                            
CONECT  129   55                                                            
CONECT  130   57                                                            
CONECT  131   58                                                            
CONECT  132   58                                                            
CONECT  133   59                                                            
CONECT  134   60                                                            
CONECT  135   61                                                            
CONECT  136   62                                                            
CONECT  137   63                                                            
CONECT  138   64                                                            
CONECT  139   65                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  292    0
END
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3D PDB for NP0025248 (elephanoside D)

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SMILES for NP0025248 (elephanoside D)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0025248 (elephanoside D)
InChI=1S/C45H74O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h18-28,30-42,46-48,50-58H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44-,45-/m1/s1
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SynonymsNot Available
Chemical FormulaC45H74O20
Average Mass935.0670 Da
Monoisotopic Mass934.47734 Da
IUPAC Name(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one
Traditional Name(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C45H74O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h18-28,30-42,46-48,50-58H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44-,45-/m1/s1
InChI KeyQRZZBHHRPYNGFQ-QCRVEFBWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Yucca elephantipes Regel.Plant
Yucca guatemalensisJEOL database
    • Zhang, Y., et al, Phytochem. 69, 264 (2008)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.63ALOGPS
logP-1.8ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.56ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area324.44 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity220.86 m³·mol⁻¹ChemAxon
Polarizability97.53 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Zhang, Y., et al. (2008). Zhang, Y., et al, Phytochem. 69, 264 (2008). Phytochem..